USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 Single : A 1 THR N :NH3+ 151:sc= 0.398 (180deg=0.145) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.154 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.999 -0.429 -2.924 1.00 0.00 N ATOM 2 CA THR A 1 -7.836 0.350 -2.535 1.00 0.00 C ATOM 3 C THR A 1 -6.680 -0.573 -2.144 1.00 0.00 C ATOM 4 O THR A 1 -6.774 -1.790 -2.298 1.00 0.00 O ATOM 5 CB THR A 1 -8.258 1.304 -1.415 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.484 1.863 -1.879 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.324 2.508 -1.287 1.00 0.00 C ATOM 0 H1 THR A 1 -9.864 0.110 -2.715 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.956 -0.632 -3.943 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.011 -1.323 -2.393 1.00 0.00 H new ATOM 0 HA THR A 1 -7.465 0.947 -3.368 1.00 0.00 H new ATOM 0 HB THR A 1 -8.283 0.763 -0.469 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.829 2.493 -1.212 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.669 3.152 -0.478 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.313 2.163 -1.070 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.323 3.069 -2.222 1.00 0.00 H new ATOM 15 N TRP A 2 -5.619 0.040 -1.644 1.00 0.00 N ATOM 16 CA TRP A 2 -4.446 -0.713 -1.230 1.00 0.00 C ATOM 17 C TRP A 2 -3.723 0.096 -0.150 1.00 0.00 C ATOM 18 O TRP A 2 -3.429 1.275 -0.346 1.00 0.00 O ATOM 19 CB TRP A 2 -3.554 -1.043 -2.428 1.00 0.00 C ATOM 20 CG TRP A 2 -3.731 -2.467 -2.961 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.669 -2.922 -3.803 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.905 -3.609 -2.651 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.509 -4.269 -4.058 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.402 -4.699 -3.336 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.775 -3.717 -1.822 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -2.832 -5.977 -3.260 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.218 -5.000 -1.757 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.707 -6.108 -2.439 1.00 0.00 C ATOM 0 H TRP A 2 -5.546 1.049 -1.516 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.735 -1.676 -0.810 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.765 -0.336 -3.231 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.512 -0.899 -2.143 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.452 -2.311 -4.229 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.095 -4.843 -4.664 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.369 -2.877 -1.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.239 -6.815 -3.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.347 -5.138 -1.133 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.220 -7.066 -2.335 1.00 0.00 H new ATOM 39 N LEU A 3 -3.457 -0.569 0.964 1.00 0.00 N ATOM 40 CA LEU A 3 -2.772 0.073 2.073 1.00 0.00 C ATOM 41 C LEU A 3 -1.261 -0.025 1.860 1.00 0.00 C ATOM 42 O LEU A 3 -0.583 -0.870 2.437 1.00 0.00 O ATOM 43 CB LEU A 3 -3.245 -0.513 3.405 1.00 0.00 C ATOM 44 CG LEU A 3 -4.757 -0.693 3.560 1.00 0.00 C ATOM 45 CD1 LEU A 3 -5.091 -2.083 4.104 1.00 0.00 C ATOM 46 CD2 LEU A 3 -5.355 0.419 4.424 1.00 0.00 C ATOM 0 H LEU A 3 -3.703 -1.546 1.123 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.020 1.134 2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.768 -1.483 3.542 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.892 0.133 4.209 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.213 -0.616 2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.172 -2.184 4.205 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.718 -2.842 3.417 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.622 -2.214 5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.430 0.268 4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.897 0.397 5.413 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.164 1.385 3.957 1.00 0.00 H new ATOM 115 N ARG A 7 7.839 0.343 1.507 1.00 0.00 N ATOM 116 CA ARG A 7 8.148 -0.765 0.619 1.00 0.00 C ATOM 117 C ARG A 7 7.156 -1.910 0.833 1.00 0.00 C ATOM 118 O ARG A 7 7.360 -3.015 0.335 1.00 0.00 O ATOM 119 CB ARG A 7 9.569 -1.279 0.855 1.00 0.00 C ATOM 120 CG ARG A 7 10.448 -1.047 -0.376 1.00 0.00 C ATOM 121 CD ARG A 7 11.652 -1.990 -0.375 1.00 0.00 C ATOM 122 NE ARG A 7 12.870 -1.256 0.037 1.00 0.00 N ATOM 123 CZ ARG A 7 14.118 -1.655 -0.243 1.00 0.00 C ATOM 124 NH1 ARG A 7 14.321 -2.783 -0.937 1.00 0.00 N ATOM 125 NH2 ARG A 7 15.163 -0.925 0.170 1.00 0.00 N ATOM 0 HA ARG A 7 8.071 -0.401 -0.405 1.00 0.00 H new ATOM 0 HB2 ARG A 7 10.004 -0.773 1.717 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.540 -2.343 1.090 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.861 -1.202 -1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.792 -0.013 -0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.472 -2.823 0.305 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.792 -2.415 -1.369 1.00 0.00 H new ATOM 0 HE ARG A 7 12.752 -0.393 0.567 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.525 -3.338 -1.252 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.271 -3.087 -1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.008 -0.066 0.697 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.113 -1.229 -0.043 1.00 0.00 H new ATOM 139 N TRP A 8 6.102 -1.606 1.578 1.00 0.00 N ATOM 140 CA TRP A 8 5.078 -2.595 1.865 1.00 0.00 C ATOM 141 C TRP A 8 3.772 -2.123 1.223 1.00 0.00 C ATOM 142 O TRP A 8 3.681 -1.014 0.707 1.00 0.00 O ATOM 143 CB TRP A 8 4.952 -2.834 3.370 1.00 0.00 C ATOM 144 CG TRP A 8 4.189 -4.108 3.737 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.593 -5.379 3.604 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.865 -4.184 4.307 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.630 -6.264 4.045 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.547 -5.514 4.485 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.966 -3.162 4.660 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.327 -5.946 5.021 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.752 -3.609 5.193 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.417 -4.944 5.380 1.00 0.00 C ATOM 0 H TRP A 8 5.936 -0.688 1.991 1.00 0.00 H new ATOM 0 HA TRP A 8 5.346 -3.562 1.439 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.951 -2.883 3.804 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.449 -1.979 3.822 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.551 -5.674 3.202 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.701 -7.282 4.047 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.195 -2.115 4.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.101 -6.994 5.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.024 -2.864 5.479 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.542 -5.208 5.801 1.00 0.00 H new ATOM 198 N ALA A 11 -3.774 -5.406 0.387 1.00 0.00 N ATOM 199 CA ALA A 11 -4.992 -5.055 -0.324 1.00 0.00 C ATOM 200 C ALA A 11 -6.159 -5.008 0.663 1.00 0.00 C ATOM 201 O ALA A 11 -6.176 -5.749 1.645 1.00 0.00 O ATOM 202 CB ALA A 11 -5.227 -6.057 -1.458 1.00 0.00 C ATOM 0 HA ALA A 11 -4.902 -4.066 -0.774 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.140 -5.795 -1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.383 -6.031 -2.148 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.325 -7.060 -1.043 1.00 0.00 H new ATOM 208 N LYS A 12 -7.107 -4.130 0.369 1.00 0.00 N ATOM 209 CA LYS A 12 -8.276 -3.977 1.219 1.00 0.00 C ATOM 210 C LYS A 12 -9.368 -3.234 0.447 1.00 0.00 C ATOM 211 O LYS A 12 -9.440 -2.007 0.376 1.00 0.00 O ATOM 212 CB LYS A 12 -7.893 -3.309 2.541 1.00 0.00 C ATOM 213 CG LYS A 12 -8.671 -3.919 3.709 1.00 0.00 C ATOM 214 CD LYS A 12 -7.721 -4.519 4.747 1.00 0.00 C ATOM 215 CE LYS A 12 -7.537 -6.019 4.518 1.00 0.00 C ATOM 216 NZ LYS A 12 -7.872 -6.776 5.745 1.00 0.00 N ATOM 0 H LYS A 12 -7.089 -3.517 -0.446 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.683 -4.952 1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.823 -3.423 2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.095 -2.239 2.484 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.290 -3.154 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.345 -4.691 3.338 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.754 -4.018 4.693 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.115 -4.346 5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.173 -6.348 3.696 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.507 -6.225 4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.742 -7.793 5.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.248 -6.474 6.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.862 -6.593 6.006 1.00 0.00 H new