USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.0065) USER MOD Single : A 4 SER OG : rot -29:sc= 0.441 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.521 6.241 -2.886 1.00 1.32 N HETATM 2 CA PCA A 1 -5.113 5.912 -3.019 1.00 0.96 C HETATM 3 CB PCA A 1 -4.448 6.423 -1.728 1.00 1.97 C HETATM 4 CG PCA A 1 -5.621 6.679 -0.776 1.00 2.40 C HETATM 5 CD PCA A 1 -6.835 6.701 -1.683 1.00 1.94 C HETATM 6 OE PCA A 1 -7.947 7.081 -1.328 1.00 2.77 O HETATM 7 C PCA A 1 -4.919 4.410 -3.230 1.00 0.84 C HETATM 8 O PCA A 1 -5.864 3.632 -3.138 1.00 1.00 O HETATM 0 H2 PCA A 1 -6.626 7.266 -2.744 1.00 1.32 H new HETATM 0 HA PCA A 1 -4.660 6.380 -3.893 1.00 0.96 H new HETATM 0 HB2 PCA A 1 -3.756 5.687 -1.318 1.00 1.97 H new HETATM 0 HB3 PCA A 1 -3.876 7.333 -1.908 1.00 1.97 H new HETATM 0 HG2 PCA A 1 -5.701 5.896 -0.022 1.00 2.40 H new HETATM 0 HG3 PCA A 1 -5.504 7.623 -0.244 1.00 2.40 H new ATOM 15 N HIS A 2 -3.684 4.009 -3.534 1.00 0.63 N ATOM 16 CA HIS A 2 -3.319 2.638 -3.848 1.00 0.60 C ATOM 17 C HIS A 2 -1.798 2.634 -3.925 1.00 0.39 C ATOM 18 O HIS A 2 -1.215 2.953 -4.957 1.00 0.34 O ATOM 19 CB HIS A 2 -3.961 2.199 -5.177 1.00 0.70 C ATOM 20 CG HIS A 2 -3.410 0.920 -5.761 1.00 0.76 C ATOM 21 ND1 HIS A 2 -3.304 0.640 -7.105 1.00 0.77 N ATOM 22 CD2 HIS A 2 -2.900 -0.150 -5.074 1.00 0.92 C ATOM 23 CE1 HIS A 2 -2.733 -0.573 -7.220 1.00 0.85 C ATOM 24 NE2 HIS A 2 -2.471 -1.093 -6.010 1.00 0.98 N ATOM 0 H HIS A 2 -2.892 4.651 -3.568 1.00 0.63 H new ATOM 0 HA HIS A 2 -3.675 1.932 -3.097 1.00 0.60 H new ATOM 0 HB2 HIS A 2 -5.033 2.078 -5.022 1.00 0.70 H new ATOM 0 HB3 HIS A 2 -3.833 2.999 -5.907 1.00 0.70 H new ATOM 0 HD2 HIS A 2 -2.840 -0.247 -4.000 1.00 0.92 H new ATOM 0 HE1 HIS A 2 -2.515 -1.062 -8.158 1.00 0.85 H new ATOM 0 HE2 HIS A 2 -2.043 -1.998 -5.814 1.00 0.98 H new ATOM 32 N TRP A 3 -1.150 2.355 -2.799 1.00 0.33 N ATOM 33 CA TRP A 3 0.293 2.370 -2.688 1.00 0.25 C ATOM 34 C TRP A 3 0.679 1.466 -1.529 1.00 0.31 C ATOM 35 O TRP A 3 -0.189 0.949 -0.825 1.00 0.38 O ATOM 36 CB TRP A 3 0.769 3.829 -2.555 1.00 0.20 C ATOM 37 CG TRP A 3 1.595 4.230 -1.372 1.00 0.27 C ATOM 38 CD1 TRP A 3 1.113 4.721 -0.212 1.00 0.31 C ATOM 39 CD2 TRP A 3 3.041 4.187 -1.212 1.00 0.42 C ATOM 40 NE1 TRP A 3 2.161 5.027 0.633 1.00 0.40 N ATOM 41 CE2 TRP A 3 3.378 4.715 0.066 1.00 0.47 C ATOM 42 CE3 TRP A 3 4.094 3.705 -2.011 1.00 0.58 C ATOM 43 CZ2 TRP A 3 4.702 4.771 0.528 1.00 0.61 C ATOM 44 CZ3 TRP A 3 5.427 3.750 -1.560 1.00 0.74 C ATOM 45 CH2 TRP A 3 5.731 4.280 -0.293 1.00 0.75 C ATOM 0 H TRP A 3 -1.624 2.110 -1.930 1.00 0.33 H new ATOM 0 HA TRP A 3 0.791 1.978 -3.574 1.00 0.25 H new ATOM 0 HB2 TRP A 3 1.343 4.068 -3.450 1.00 0.20 H new ATOM 0 HB3 TRP A 3 -0.117 4.464 -2.565 1.00 0.20 H new ATOM 0 HD1 TRP A 3 0.067 4.854 0.020 1.00 0.31 H new ATOM 0 HE1 TRP A 3 2.049 5.434 1.562 1.00 0.40 H new ATOM 0 HE3 TRP A 3 3.876 3.294 -2.986 1.00 0.58 H new ATOM 0 HZ2 TRP A 3 4.926 5.185 1.500 1.00 0.61 H new ATOM 0 HZ3 TRP A 3 6.220 3.376 -2.190 1.00 0.74 H new ATOM 0 HH2 TRP A 3 6.755 4.309 0.049 1.00 0.75 H new ATOM 56 N SER A 4 1.981 1.261 -1.353 1.00 0.37 N ATOM 57 CA SER A 4 2.523 0.589 -0.189 1.00 0.45 C ATOM 58 C SER A 4 2.334 1.488 1.018 1.00 0.32 C ATOM 59 O SER A 4 3.231 2.223 1.414 1.00 0.32 O ATOM 60 CB SER A 4 4.005 0.233 -0.374 1.00 0.63 C ATOM 61 OG SER A 4 4.280 -1.002 0.258 1.00 1.63 O ATOM 0 H SER A 4 2.690 1.561 -2.022 1.00 0.37 H new ATOM 0 HA SER A 4 1.991 -0.351 -0.043 1.00 0.45 H new ATOM 0 HB2 SER A 4 4.244 0.171 -1.436 1.00 0.63 H new ATOM 0 HB3 SER A 4 4.633 1.017 0.049 1.00 0.63 H new ATOM 0 HG SER A 4 3.677 -1.120 1.021 1.00 1.63 H new ATOM 67 N TYR A 5 1.137 1.441 1.582 1.00 0.30 N ATOM 68 CA TYR A 5 0.781 2.199 2.756 1.00 0.26 C ATOM 69 C TYR A 5 1.516 1.599 3.963 1.00 0.22 C ATOM 70 O TYR A 5 2.655 1.153 3.862 1.00 0.20 O ATOM 71 CB TYR A 5 -0.750 2.192 2.853 1.00 0.44 C ATOM 72 CG TYR A 5 -1.323 3.293 3.724 1.00 0.55 C ATOM 73 CD1 TYR A 5 -0.985 4.635 3.461 1.00 2.28 C ATOM 74 CD2 TYR A 5 -2.186 2.985 4.792 1.00 1.80 C ATOM 75 CE1 TYR A 5 -1.485 5.669 4.272 1.00 2.42 C ATOM 76 CE2 TYR A 5 -2.693 4.015 5.606 1.00 1.78 C ATOM 77 CZ TYR A 5 -2.342 5.358 5.353 1.00 0.90 C ATOM 78 OH TYR A 5 -2.838 6.345 6.152 1.00 1.08 O ATOM 0 H TYR A 5 0.377 0.862 1.225 1.00 0.30 H new ATOM 0 HA TYR A 5 1.090 3.244 2.716 1.00 0.26 H new ATOM 0 HB2 TYR A 5 -1.167 2.284 1.850 1.00 0.44 H new ATOM 0 HB3 TYR A 5 -1.074 1.228 3.246 1.00 0.44 H new ATOM 0 HD1 TYR A 5 -0.337 4.871 2.630 1.00 2.28 H new ATOM 0 HD2 TYR A 5 -2.459 1.958 4.987 1.00 1.80 H new ATOM 0 HE1 TYR A 5 -1.216 6.695 4.070 1.00 2.42 H new ATOM 0 HE2 TYR A 5 -3.353 3.777 6.427 1.00 1.78 H new ATOM 0 HH TYR A 5 -3.410 5.950 6.843 1.00 1.08 H new ATOM 88 N GLY A 6 0.874 1.513 5.121 1.00 0.27 N ATOM 89 CA GLY A 6 1.459 0.816 6.263 1.00 0.24 C ATOM 90 C GLY A 6 1.370 -0.711 6.127 1.00 0.29 C ATOM 91 O GLY A 6 1.044 -1.381 7.101 1.00 0.63 O ATOM 0 H GLY A 6 -0.047 1.914 5.296 1.00 0.27 H new ATOM 0 HA2 GLY A 6 2.504 1.108 6.367 1.00 0.24 H new ATOM 0 HA3 GLY A 6 0.949 1.127 7.175 1.00 0.24 H new ATOM 95 N LEU A 7 1.626 -1.266 4.935 1.00 0.24 N ATOM 96 CA LEU A 7 1.611 -2.682 4.622 1.00 0.27 C ATOM 97 C LEU A 7 2.198 -2.862 3.215 1.00 0.26 C ATOM 98 O LEU A 7 2.836 -1.961 2.664 1.00 0.35 O ATOM 99 CB LEU A 7 0.183 -3.256 4.733 1.00 0.49 C ATOM 100 CG LEU A 7 -0.817 -2.648 3.730 1.00 0.63 C ATOM 101 CD1 LEU A 7 -1.728 -3.745 3.175 1.00 0.87 C ATOM 102 CD2 LEU A 7 -1.693 -1.589 4.407 1.00 0.70 C ATOM 0 H LEU A 7 1.862 -0.696 4.123 1.00 0.24 H new ATOM 0 HA LEU A 7 2.218 -3.237 5.338 1.00 0.27 H new ATOM 0 HB2 LEU A 7 0.223 -4.335 4.581 1.00 0.49 H new ATOM 0 HB3 LEU A 7 -0.187 -3.090 5.745 1.00 0.49 H new ATOM 0 HG LEU A 7 -0.246 -2.185 2.925 1.00 0.63 H new ATOM 0 HD11 LEU A 7 -2.433 -3.309 2.467 1.00 0.87 H new ATOM 0 HD12 LEU A 7 -1.124 -4.498 2.669 1.00 0.87 H new ATOM 0 HD13 LEU A 7 -2.277 -4.210 3.993 1.00 0.87 H new ATOM 0 HD21 LEU A 7 -2.391 -1.174 3.679 1.00 0.70 H new ATOM 0 HD22 LEU A 7 -2.251 -2.046 5.224 1.00 0.70 H new ATOM 0 HD23 LEU A 7 -1.062 -0.792 4.800 1.00 0.70 H new ATOM 114 N ARG A 8 1.977 -4.039 2.631 1.00 0.31 N ATOM 115 CA ARG A 8 2.475 -4.395 1.311 1.00 0.39 C ATOM 116 C ARG A 8 1.972 -3.433 0.231 1.00 0.36 C ATOM 117 O ARG A 8 0.875 -2.885 0.354 1.00 0.34 O ATOM 118 CB ARG A 8 2.086 -5.849 0.972 1.00 0.54 C ATOM 119 CG ARG A 8 0.561 -6.063 0.986 1.00 0.76 C ATOM 120 CD ARG A 8 0.099 -7.233 0.113 1.00 1.31 C ATOM 121 NE ARG A 8 -1.322 -7.066 -0.239 1.00 1.19 N ATOM 122 CZ ARG A 8 -2.385 -7.480 0.459 1.00 1.66 C ATOM 123 NH1 ARG A 8 -2.234 -8.228 1.552 1.00 2.59 N ATOM 124 NH2 ARG A 8 -3.605 -7.128 0.056 1.00 1.87 N ATOM 0 H ARG A 8 1.437 -4.782 3.073 1.00 0.31 H new ATOM 0 HA ARG A 8 3.562 -4.313 1.332 1.00 0.39 H new ATOM 0 HB2 ARG A 8 2.478 -6.108 -0.011 1.00 0.54 H new ATOM 0 HB3 ARG A 8 2.552 -6.524 1.689 1.00 0.54 H new ATOM 0 HG2 ARG A 8 0.236 -6.235 2.012 1.00 0.76 H new ATOM 0 HG3 ARG A 8 0.071 -5.151 0.646 1.00 0.76 H new ATOM 0 HD2 ARG A 8 0.703 -7.283 -0.793 1.00 1.31 H new ATOM 0 HD3 ARG A 8 0.243 -8.174 0.645 1.00 1.31 H new ATOM 0 HE ARG A 8 -1.517 -6.580 -1.114 1.00 1.19 H new ATOM 0 HH11 ARG A 8 -1.299 -8.491 1.865 1.00 2.59 H new ATOM 0 HH12 ARG A 8 -3.053 -8.537 2.075 1.00 2.59 H new ATOM 0 HH21 ARG A 8 -3.720 -6.549 -0.776 1.00 1.87 H new ATOM 0 HH22 ARG A 8 -4.424 -7.437 0.579 1.00 1.87 H new ATOM 138 N PRO A 9 2.710 -3.290 -0.878 1.00 0.44 N ATOM 139 CA PRO A 9 2.198 -2.622 -2.051 1.00 0.55 C ATOM 140 C PRO A 9 1.180 -3.534 -2.724 1.00 0.82 C ATOM 141 O PRO A 9 1.507 -4.322 -3.606 1.00 1.40 O ATOM 142 CB PRO A 9 3.399 -2.333 -2.948 1.00 0.60 C ATOM 143 CG PRO A 9 4.477 -3.313 -2.488 1.00 0.64 C ATOM 144 CD PRO A 9 4.054 -3.793 -1.097 1.00 0.53 C ATOM 0 HA PRO A 9 1.690 -1.686 -1.818 1.00 0.55 H new ATOM 0 HB2 PRO A 9 3.152 -2.482 -3.999 1.00 0.60 H new ATOM 0 HB3 PRO A 9 3.732 -1.301 -2.842 1.00 0.60 H new ATOM 0 HG2 PRO A 9 4.562 -4.151 -3.180 1.00 0.64 H new ATOM 0 HG3 PRO A 9 5.453 -2.829 -2.452 1.00 0.64 H new ATOM 0 HD2 PRO A 9 4.075 -4.881 -1.039 1.00 0.53 H new ATOM 0 HD3 PRO A 9 4.737 -3.420 -0.334 1.00 0.53 H new ATOM 152 N GLY A 10 -0.071 -3.431 -2.292 1.00 0.84 N ATOM 153 CA GLY A 10 -1.170 -4.149 -2.902 1.00 1.01 C ATOM 154 C GLY A 10 -2.416 -3.901 -2.075 1.00 1.09 C ATOM 155 O GLY A 10 -3.043 -4.851 -1.607 1.00 1.29 O ATOM 0 H GLY A 10 -0.347 -2.843 -1.505 1.00 0.84 H new ATOM 0 HA2 GLY A 10 -1.321 -3.812 -3.928 1.00 1.01 H new ATOM 0 HA3 GLY A 10 -0.949 -5.216 -2.946 1.00 1.01 H new HETATM 159 N NH2 A 11 -2.733 -2.624 -1.854 1.00 1.09 N TER 162 NH2 A 11