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+ 176:sc= 1.07 (180deg=0.963) USER MOD Set 1.2: B 18 SER OG : rot -34:sc= 0.588 USER MOD Single : A 5 HIS : no HE2:sc= -0.626! C(o=-0.63!,f=-7.5!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 -1.063 1.961 -1.109 1.00 0.00 N ATOM 100 CA SER B 18 0.208 1.376 -1.499 1.00 0.00 C ATOM 101 C SER B 18 0.089 -0.142 -1.584 1.00 0.00 C ATOM 102 O SER B 18 -1.020 -0.677 -1.575 1.00 0.00 O ATOM 103 CB SER B 18 1.300 1.800 -0.517 1.00 0.00 C ATOM 104 OG SER B 18 0.779 1.956 0.793 1.00 0.00 O ATOM 0 HA SER B 18 0.484 1.741 -2.488 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.095 1.054 -0.509 1.00 0.00 H new ATOM 0 HB3 SER B 18 1.746 2.738 -0.848 1.00 0.00 H new ATOM 0 HG SER B 18 -0.140 2.291 0.742 1.00 0.00 H new ATOM 110 N PHE B 19 1.219 -0.830 -1.680 1.00 0.00 N ATOM 111 CA PHE B 19 1.231 -2.285 -1.785 1.00 0.00 C ATOM 112 C PHE B 19 2.336 -2.874 -0.920 1.00 0.00 C ATOM 113 O PHE B 19 3.105 -2.145 -0.288 1.00 0.00 O ATOM 114 CB PHE B 19 1.454 -2.729 -3.242 1.00 0.00 C ATOM 115 CG PHE B 19 0.426 -2.233 -4.225 1.00 0.00 C ATOM 116 CD1 PHE B 19 0.462 -0.928 -4.695 1.00 0.00 C ATOM 117 CD2 PHE B 19 -0.564 -3.080 -4.694 1.00 0.00 C ATOM 118 CE1 PHE B 19 -0.474 -0.478 -5.607 1.00 0.00 C ATOM 119 CE2 PHE B 19 -1.501 -2.636 -5.607 1.00 0.00 C ATOM 120 CZ PHE B 19 -1.457 -1.334 -6.063 1.00 0.00 C ATOM 0 H PHE B 19 2.145 -0.402 -1.687 1.00 0.00 H new ATOM 0 HA PHE B 19 0.262 -2.647 -1.441 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.437 -2.386 -3.564 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.470 -3.818 -3.275 1.00 0.00 H new ATOM 0 HD1 PHE B 19 1.231 -0.256 -4.344 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -0.604 -4.100 -4.342 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -0.437 0.541 -5.962 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -2.268 -3.308 -5.964 1.00 0.00 H new ATOM 0 HZ PHE B 19 -2.190 -0.985 -6.775 1.00 0.00 H new ATOM 130 N TYR B 20 2.403 -4.194 -0.911 1.00 0.00 N ATOM 131 CA TYR B 20 3.408 -4.927 -0.155 1.00 0.00 C ATOM 132 C TYR B 20 3.511 -6.345 -0.679 1.00 0.00 C ATOM 133 O TYR B 20 2.623 -6.811 -1.397 1.00 0.00 O ATOM 134 CB TYR B 20 3.101 -4.947 1.348 1.00 0.00 C ATOM 135 CG TYR B 20 1.802 -5.632 1.726 1.00 0.00 C ATOM 136 CD1 TYR B 20 1.752 -7.002 1.959 1.00 0.00 C ATOM 137 CD2 TYR B 20 0.628 -4.906 1.855 1.00 0.00 C ATOM 138 CE1 TYR B 20 0.569 -7.624 2.310 1.00 0.00 C ATOM 139 CE2 TYR B 20 -0.559 -5.519 2.205 1.00 0.00 C ATOM 140 CZ TYR B 20 -0.583 -6.877 2.432 1.00 0.00 C ATOM 141 OH TYR B 20 -1.764 -7.490 2.782 1.00 0.00 O ATOM 0 H TYR B 20 1.760 -4.792 -1.430 1.00 0.00 H new ATOM 0 HA TYR B 20 4.359 -4.412 -0.287 1.00 0.00 H new ATOM 0 HB2 TYR B 20 3.921 -5.445 1.865 1.00 0.00 H new ATOM 0 HB3 TYR B 20 3.072 -3.920 1.712 1.00 0.00 H new ATOM 0 HD1 TYR B 20 2.653 -7.590 1.864 1.00 0.00 H new ATOM 0 HD2 TYR B 20 0.642 -3.841 1.678 1.00 0.00 H new ATOM 0 HE1 TYR B 20 0.547 -8.689 2.488 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -1.463 -4.937 2.300 1.00 0.00 H new ATOM 0 HH TYR B 20 -2.479 -6.821 2.825 1.00 0.00 H new ATOM 151 N GLY B 21 4.594 -7.010 -0.325 1.00 0.00 N ATOM 152 CA GLY B 21 4.814 -8.374 -0.768 1.00 0.00 C ATOM 153 C GLY B 21 4.869 -8.482 -2.278 1.00 0.00 C ATOM 154 O GLY B 21 4.355 -9.471 -2.829 1.00 0.00 O ATOM 155 OXT GLY B 21 5.411 -7.561 -2.924 1.00 0.00 O ATOM 0 H GLY B 21 5.333 -6.630 0.266 1.00 0.00 H new ATOM 0 HA2 GLY B 21 5.747 -8.746 -0.344 1.00 0.00 H new ATOM 0 HA3 GLY B 21 4.015 -9.011 -0.388 1.00 0.00 H new ATOM 160 N GLY A 1 2.267 -0.604 1.967 1.00 0.00 N ATOM 161 CA GLY A 1 3.321 0.264 2.452 1.00 0.00 C ATOM 162 C GLY A 1 3.993 1.040 1.340 1.00 0.00 C ATOM 163 O GLY A 1 4.224 2.244 1.464 1.00 0.00 O ATOM 0 H1 GLY A 1 1.885 -1.162 2.757 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.507 -0.028 1.551 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.651 -1.246 1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.906 0.963 3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.067 -0.334 2.975 1.00 0.00 H new ATOM 167 N GLY A 2 4.295 0.350 0.251 1.00 0.00 N ATOM 168 CA GLY A 2 4.943 0.972 -0.885 1.00 0.00 C ATOM 169 C GLY A 2 4.868 0.087 -2.098 1.00 0.00 C ATOM 170 O GLY A 2 3.789 -0.361 -2.477 1.00 0.00 O ATOM 0 H GLY A 2 4.099 -0.644 0.133 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.469 1.930 -1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.986 1.179 -0.645 1.00 0.00 H new ATOM 174 N ALA A 3 6.009 -0.179 -2.689 1.00 0.00 N ATOM 175 CA ALA A 3 6.077 -1.047 -3.853 1.00 0.00 C ATOM 176 C ALA A 3 5.889 -2.498 -3.423 1.00 0.00 C ATOM 177 O ALA A 3 6.503 -2.944 -2.454 1.00 0.00 O ATOM 178 CB ALA A 3 7.404 -0.868 -4.575 1.00 0.00 C ATOM 0 H ALA A 3 6.909 0.192 -2.385 1.00 0.00 H new ATOM 0 HA ALA A 3 5.279 -0.778 -4.544 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.437 -1.526 -5.444 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.505 0.168 -4.900 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.222 -1.118 -3.900 1.00 0.00 H new ATOM 184 N GLY A 4 5.037 -3.224 -4.130 1.00 0.00 N ATOM 185 CA GLY A 4 4.789 -4.610 -3.790 1.00 0.00 C ATOM 186 C GLY A 4 3.803 -5.260 -4.735 1.00 0.00 C ATOM 187 O GLY A 4 3.826 -4.996 -5.938 1.00 0.00 O ATOM 0 H GLY A 4 4.512 -2.879 -4.934 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.729 -5.162 -3.811 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.407 -4.670 -2.771 1.00 0.00 H new ATOM 191 N HIS A 5 2.935 -6.112 -4.201 1.00 0.00 N ATOM 192 CA HIS A 5 1.942 -6.799 -5.021 1.00 0.00 C ATOM 193 C HIS A 5 0.559 -6.722 -4.386 1.00 0.00 C ATOM 194 O HIS A 5 -0.424 -6.421 -5.061 1.00 0.00 O ATOM 195 CB HIS A 5 2.324 -8.270 -5.239 1.00 0.00 C ATOM 196 CG HIS A 5 3.619 -8.468 -5.969 1.00 0.00 C ATOM 197 ND1 HIS A 5 4.853 -8.297 -5.381 1.00 0.00 N ATOM 198 CD2 HIS A 5 3.865 -8.808 -7.255 1.00 0.00 C ATOM 199 CE1 HIS A 5 5.800 -8.518 -6.267 1.00 0.00 C ATOM 200 NE2 HIS A 5 5.230 -8.832 -7.416 1.00 0.00 N ATOM 0 H HIS A 5 2.898 -6.343 -3.208 1.00 0.00 H new ATOM 0 HA HIS A 5 1.917 -6.295 -5.987 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.387 -8.765 -4.270 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.527 -8.762 -5.797 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.009 -8.038 -4.407 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.127 -9.021 -8.014 1.00 0.00 H new ATOM 0 HE1 HIS A 5 6.863 -8.454 -6.086 1.00 0.00 H new ATOM 209 N VAL A 6 0.485 -6.994 -3.091 1.00 0.00 N ATOM 210 CA VAL A 6 -0.783 -6.953 -2.377 1.00 0.00 C ATOM 211 C VAL A 6 -1.065 -5.534 -1.893 1.00 0.00 C ATOM 212 O VAL A 6 -0.227 -4.923 -1.236 1.00 0.00 O ATOM 213 CB VAL A 6 -0.786 -7.920 -1.173 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.176 -8.018 -0.561 1.00 0.00 C ATOM 215 CG2 VAL A 6 -0.283 -9.295 -1.586 1.00 0.00 C ATOM 0 H VAL A 6 1.287 -7.245 -2.514 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.564 -7.268 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.109 -7.522 -0.417 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.153 -8.705 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.494 -7.033 -0.220 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.878 -8.387 -1.309 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.293 -9.961 -0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.929 -9.700 -2.364 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.735 -9.211 -1.967 1.00 0.00 H new ATOM 225 N PRO A 7 -2.240 -4.984 -2.227 1.00 0.00 N ATOM 226 CA PRO A 7 -2.618 -3.623 -1.835 1.00 0.00 C ATOM 227 C PRO A 7 -2.790 -3.462 -0.325 1.00 0.00 C ATOM 228 O PRO A 7 -3.387 -4.311 0.339 1.00 0.00 O ATOM 229 CB PRO A 7 -3.960 -3.391 -2.546 1.00 0.00 C ATOM 230 CG PRO A 7 -4.054 -4.465 -3.576 1.00 0.00 C ATOM 231 CD PRO A 7 -3.286 -5.631 -3.028 1.00 0.00 C ATOM 0 HA PRO A 7 -1.843 -2.908 -2.109 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.791 -3.447 -1.843 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.996 -2.403 -3.005 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.093 -4.736 -3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.634 -4.133 -4.526 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.916 -6.281 -2.421 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.864 -6.247 -3.822 1.00 0.00 H new