USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 hydrogens (23 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 NoAdj-H: A 6 DLE H2 : A 6 DLE N : A 5 TYR C :(H bumps) USER MOD NoAdj-H: A 10 NEH HN1 : A 10 NEH N : A 9 PRO C :(H bumps) USER MOD NoAdj-H: A 10 NEH H : A 10 NEH N : A 9 PRO C :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-0.91) USER MOD Single : A 4 SER OG : rot 81:sc= 0.116 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -5.451 1.656 8.052 1.00 0.98 N HETATM 2 CA PCA A 1 -4.089 1.288 8.396 1.00 0.29 C HETATM 3 CB PCA A 1 -3.993 1.461 9.926 1.00 1.27 C HETATM 4 CG PCA A 1 -5.449 1.579 10.391 1.00 1.78 C HETATM 5 CD PCA A 1 -6.219 1.854 9.115 1.00 1.52 C HETATM 6 OE PCA A 1 -7.391 2.215 9.086 1.00 2.24 O HETATM 7 C PCA A 1 -3.806 -0.146 7.955 1.00 0.27 C HETATM 8 O PCA A 1 -4.387 -1.086 8.487 1.00 0.55 O HETATM 0 H2 PCA A 1 -5.634 2.634 8.356 1.00 0.98 H new HETATM 0 HA PCA A 1 -3.345 1.906 7.894 1.00 0.29 H new HETATM 0 HB2 PCA A 1 -3.495 0.610 10.391 1.00 1.27 H new HETATM 0 HB3 PCA A 1 -3.419 2.349 10.190 1.00 1.27 H new HETATM 0 HG2 PCA A 1 -5.790 0.663 10.873 1.00 1.78 H new HETATM 0 HG3 PCA A 1 -5.573 2.385 11.114 1.00 1.78 H new ATOM 15 N HIS A 2 -2.930 -0.311 6.964 1.00 0.19 N ATOM 16 CA HIS A 2 -2.484 -1.606 6.491 1.00 0.20 C ATOM 17 C HIS A 2 -1.026 -1.447 6.064 1.00 0.17 C ATOM 18 O HIS A 2 -0.130 -1.632 6.879 1.00 0.21 O ATOM 19 CB HIS A 2 -3.428 -2.147 5.397 1.00 0.26 C ATOM 20 CG HIS A 2 -3.923 -1.137 4.387 1.00 0.27 C ATOM 21 ND1 HIS A 2 -4.852 -0.151 4.631 1.00 0.30 N ATOM 22 CD2 HIS A 2 -3.574 -1.054 3.065 1.00 0.30 C ATOM 23 CE1 HIS A 2 -5.030 0.533 3.487 1.00 0.33 C ATOM 24 NE2 HIS A 2 -4.273 0.018 2.506 1.00 0.33 N ATOM 0 H HIS A 2 -2.507 0.471 6.463 1.00 0.19 H new ATOM 0 HA HIS A 2 -2.525 -2.367 7.270 1.00 0.20 H new ATOM 0 HB2 HIS A 2 -2.911 -2.943 4.861 1.00 0.26 H new ATOM 0 HB3 HIS A 2 -4.293 -2.599 5.883 1.00 0.26 H new ATOM 0 HD2 HIS A 2 -2.882 -1.702 2.547 1.00 0.30 H new ATOM 0 HE1 HIS A 2 -5.691 1.380 3.373 1.00 0.33 H new ATOM 0 HE2 HIS A 2 -4.219 0.345 1.541 1.00 0.33 H new ATOM 32 N TRP A 3 -0.789 -1.068 4.809 1.00 0.15 N ATOM 33 CA TRP A 3 0.517 -0.857 4.200 1.00 0.15 C ATOM 34 C TRP A 3 0.254 -0.355 2.771 1.00 0.12 C ATOM 35 O TRP A 3 -0.832 0.149 2.498 1.00 0.20 O ATOM 36 CB TRP A 3 1.353 -2.149 4.218 1.00 0.24 C ATOM 37 CG TRP A 3 0.962 -3.176 3.209 1.00 0.27 C ATOM 38 CD1 TRP A 3 -0.292 -3.614 2.982 1.00 0.28 C ATOM 39 CD2 TRP A 3 1.805 -3.833 2.223 1.00 0.33 C ATOM 40 NE1 TRP A 3 -0.282 -4.521 1.940 1.00 0.34 N ATOM 41 CE2 TRP A 3 0.991 -4.690 1.429 1.00 0.36 C ATOM 42 CE3 TRP A 3 3.178 -3.765 1.916 1.00 0.38 C ATOM 43 CZ2 TRP A 3 1.525 -5.469 0.390 1.00 0.43 C ATOM 44 CZ3 TRP A 3 3.725 -4.542 0.877 1.00 0.45 C ATOM 45 CH2 TRP A 3 2.903 -5.396 0.119 1.00 0.47 C ATOM 0 H TRP A 3 -1.551 -0.890 4.154 1.00 0.15 H new ATOM 0 HA TRP A 3 1.101 -0.124 4.757 1.00 0.15 H new ATOM 0 HB2 TRP A 3 2.399 -1.887 4.059 1.00 0.24 H new ATOM 0 HB3 TRP A 3 1.283 -2.594 5.211 1.00 0.24 H new ATOM 0 HD1 TRP A 3 -1.169 -3.304 3.530 1.00 0.28 H new ATOM 0 HE1 TRP A 3 -1.110 -5.005 1.592 1.00 0.34 H new ATOM 0 HE3 TRP A 3 3.819 -3.108 2.485 1.00 0.38 H new ATOM 0 HZ2 TRP A 3 0.886 -6.116 -0.193 1.00 0.43 H new ATOM 0 HZ3 TRP A 3 4.781 -4.482 0.661 1.00 0.45 H new ATOM 0 HH2 TRP A 3 3.330 -5.996 -0.671 1.00 0.47 H new ATOM 56 N SER A 4 1.212 -0.545 1.863 1.00 0.15 N ATOM 57 CA SER A 4 1.229 -0.142 0.459 1.00 0.11 C ATOM 58 C SER A 4 1.949 1.189 0.352 1.00 0.13 C ATOM 59 O SER A 4 1.411 2.231 0.709 1.00 0.18 O ATOM 60 CB SER A 4 -0.154 -0.007 -0.196 1.00 0.18 C ATOM 61 OG SER A 4 -0.926 -1.180 -0.060 1.00 0.28 O ATOM 0 H SER A 4 2.073 -1.029 2.116 1.00 0.15 H new ATOM 0 HA SER A 4 1.737 -0.942 -0.080 1.00 0.11 H new ATOM 0 HB2 SER A 4 -0.687 0.831 0.254 1.00 0.18 H new ATOM 0 HB3 SER A 4 -0.032 0.225 -1.254 1.00 0.18 H new ATOM 0 HG SER A 4 -1.332 -1.203 0.832 1.00 0.28 H new ATOM 67 N TYR A 5 3.150 1.180 -0.218 1.00 0.12 N ATOM 68 CA TYR A 5 3.953 2.384 -0.395 1.00 0.15 C ATOM 69 C TYR A 5 3.520 3.202 -1.623 1.00 0.14 C ATOM 70 O TYR A 5 4.310 3.943 -2.200 1.00 0.18 O ATOM 71 CB TYR A 5 5.418 1.956 -0.479 1.00 0.17 C ATOM 72 CG TYR A 5 6.315 2.585 0.555 1.00 0.24 C ATOM 73 CD1 TYR A 5 7.046 3.738 0.224 1.00 1.99 C ATOM 74 CD2 TYR A 5 6.443 2.002 1.828 1.00 1.78 C ATOM 75 CE1 TYR A 5 7.927 4.300 1.158 1.00 2.04 C ATOM 76 CE2 TYR A 5 7.322 2.562 2.770 1.00 1.77 C ATOM 77 CZ TYR A 5 8.077 3.713 2.435 1.00 0.41 C ATOM 78 OH TYR A 5 8.951 4.256 3.326 1.00 0.51 O ATOM 0 H TYR A 5 3.595 0.333 -0.572 1.00 0.12 H new ATOM 0 HA TYR A 5 3.807 3.050 0.455 1.00 0.15 H new ATOM 0 HB2 TYR A 5 5.473 0.872 -0.377 1.00 0.17 H new ATOM 0 HB3 TYR A 5 5.799 2.203 -1.470 1.00 0.17 H new ATOM 0 HD1 TYR A 5 6.929 4.191 -0.749 1.00 1.99 H new ATOM 0 HD2 TYR A 5 5.866 1.125 2.081 1.00 1.78 H new ATOM 0 HE1 TYR A 5 8.493 5.184 0.901 1.00 2.04 H new ATOM 0 HE2 TYR A 5 7.422 2.116 3.748 1.00 1.77 H new ATOM 0 HH TYR A 5 8.936 3.737 4.157 1.00 0.51 H new HETATM 88 N DLE A 6 2.274 3.031 -2.065 1.00 0.11 N HETATM 89 CA DLE A 6 1.768 3.617 -3.304 1.00 0.10 C HETATM 90 CB DLE A 6 0.231 3.708 -3.288 1.00 0.13 C HETATM 91 CG DLE A 6 -0.501 2.442 -3.770 1.00 0.26 C HETATM 92 CD1 DLE A 6 -1.043 2.609 -5.195 1.00 0.45 C HETATM 93 CD2 DLE A 6 -1.697 2.153 -2.861 1.00 0.39 C HETATM 94 C DLE A 6 2.300 2.883 -4.533 1.00 0.09 C HETATM 95 O DLE A 6 2.144 3.349 -5.655 1.00 0.17 O HETATM 0 HD23 DLE A 6 -1.349 1.999 -1.840 1.00 0.39 H new HETATM 0 HD22 DLE A 6 -2.386 2.997 -2.886 1.00 0.39 H new HETATM 0 HD21 DLE A 6 -2.210 1.256 -3.208 1.00 0.39 H new HETATM 0 HD13 DLE A 6 -1.745 3.442 -5.222 1.00 0.45 H new HETATM 0 HD12 DLE A 6 -0.217 2.808 -5.877 1.00 0.45 H new HETATM 0 HD11 DLE A 6 -1.553 1.695 -5.500 1.00 0.45 H new HETATM 0 HG DLE A 6 0.223 1.628 -3.746 1.00 0.26 H new HETATM 0 HB3 DLE A 6 -0.094 3.933 -2.272 1.00 0.13 H new HETATM 0 HB2 DLE A 6 -0.075 4.547 -3.914 1.00 0.13 H new HETATM 0 HA DLE A 6 2.145 4.638 -3.371 1.00 0.10 H new HETATM 0 H DLE A 6 1.624 2.745 -1.333 1.00 0.11 H new ATOM 107 N LEU A 7 2.925 1.723 -4.323 1.00 0.08 N ATOM 108 CA LEU A 7 3.530 0.943 -5.391 1.00 0.11 C ATOM 109 C LEU A 7 2.526 -0.060 -5.956 1.00 0.14 C ATOM 110 O LEU A 7 2.704 -0.563 -7.060 1.00 0.21 O ATOM 111 CB LEU A 7 4.773 0.199 -4.878 1.00 0.13 C ATOM 112 CG LEU A 7 5.621 1.007 -3.885 1.00 0.16 C ATOM 113 CD1 LEU A 7 6.834 0.185 -3.443 1.00 0.19 C ATOM 114 CD2 LEU A 7 6.098 2.341 -4.468 1.00 0.23 C ATOM 0 H LEU A 7 3.023 1.300 -3.400 1.00 0.08 H new ATOM 0 HA LEU A 7 3.830 1.629 -6.183 1.00 0.11 H new ATOM 0 HB2 LEU A 7 4.457 -0.728 -4.399 1.00 0.13 H new ATOM 0 HB3 LEU A 7 5.395 -0.078 -5.729 1.00 0.13 H new ATOM 0 HG LEU A 7 4.982 1.230 -3.030 1.00 0.16 H new ATOM 0 HD11 LEU A 7 7.430 0.766 -2.739 1.00 0.19 H new ATOM 0 HD12 LEU A 7 6.496 -0.733 -2.962 1.00 0.19 H new ATOM 0 HD13 LEU A 7 7.441 -0.064 -4.313 1.00 0.19 H new ATOM 0 HD21 LEU A 7 6.693 2.871 -3.724 1.00 0.23 H new ATOM 0 HD22 LEU A 7 6.706 2.155 -5.353 1.00 0.23 H new ATOM 0 HD23 LEU A 7 5.235 2.948 -4.742 1.00 0.23 H new ATOM 126 N ARG A 8 1.513 -0.424 -5.162 1.00 0.11 N ATOM 127 CA ARG A 8 0.563 -1.477 -5.458 1.00 0.18 C ATOM 128 C ARG A 8 -0.596 -1.380 -4.473 1.00 0.13 C ATOM 129 O ARG A 8 -0.384 -1.066 -3.300 1.00 0.13 O ATOM 130 CB ARG A 8 1.250 -2.841 -5.321 1.00 0.28 C ATOM 131 CG ARG A 8 1.788 -3.071 -3.899 1.00 0.31 C ATOM 132 CD ARG A 8 3.155 -3.758 -3.922 1.00 0.46 C ATOM 133 NE ARG A 8 3.045 -5.207 -4.160 1.00 0.54 N ATOM 134 CZ ARG A 8 3.999 -6.002 -4.666 1.00 0.72 C ATOM 135 NH1 ARG A 8 5.137 -5.485 -5.133 1.00 1.80 N ATOM 136 NH2 ARG A 8 3.815 -7.323 -4.698 1.00 0.69 N ATOM 0 H ARG A 8 1.335 0.029 -4.266 1.00 0.11 H new ATOM 0 HA ARG A 8 0.191 -1.370 -6.477 1.00 0.18 H new ATOM 0 HB2 ARG A 8 0.543 -3.631 -5.574 1.00 0.28 H new ATOM 0 HB3 ARG A 8 2.071 -2.908 -6.035 1.00 0.28 H new ATOM 0 HG2 ARG A 8 1.868 -2.116 -3.380 1.00 0.31 H new ATOM 0 HG3 ARG A 8 1.082 -3.681 -3.336 1.00 0.31 H new ATOM 0 HD2 ARG A 8 3.772 -3.309 -4.700 1.00 0.46 H new ATOM 0 HD3 ARG A 8 3.663 -3.585 -2.973 1.00 0.46 H new ATOM 0 HE ARG A 8 2.158 -5.648 -3.917 1.00 0.54 H new ATOM 0 HH11 ARG A 8 5.287 -4.476 -5.107 1.00 1.80 H new ATOM 0 HH12 ARG A 8 5.856 -6.098 -5.516 1.00 1.80 H new ATOM 0 HH21 ARG A 8 2.950 -7.726 -4.338 1.00 0.69 H new ATOM 0 HH22 ARG A 8 4.539 -7.930 -5.082 1.00 0.69 H new ATOM 150 N PRO A 9 -1.817 -1.692 -4.897 1.00 0.18 N ATOM 151 CA PRO A 9 -2.994 -1.657 -4.049 1.00 0.22 C ATOM 152 C PRO A 9 -3.024 -2.889 -3.141 1.00 0.25 C ATOM 153 O PRO A 9 -3.857 -3.773 -3.329 1.00 0.35 O ATOM 154 CB PRO A 9 -4.150 -1.637 -5.049 1.00 0.29 C ATOM 155 CG PRO A 9 -3.611 -2.514 -6.176 1.00 0.30 C ATOM 156 CD PRO A 9 -2.153 -2.076 -6.252 1.00 0.27 C ATOM 0 HA PRO A 9 -3.031 -0.803 -3.373 1.00 0.22 H new ATOM 0 HB2 PRO A 9 -5.067 -2.041 -4.620 1.00 0.29 H new ATOM 0 HB3 PRO A 9 -4.376 -0.627 -5.391 1.00 0.29 H new ATOM 0 HG2 PRO A 9 -3.706 -3.576 -5.948 1.00 0.30 H new ATOM 0 HG3 PRO A 9 -4.138 -2.341 -7.114 1.00 0.30 H new ATOM 0 HD2 PRO A 9 -1.514 -2.885 -6.605 1.00 0.27 H new ATOM 0 HD3 PRO A 9 -2.025 -1.243 -6.944 1.00 0.27 H new TER 164 PRO A 9 HETATM 165 N NEH A 10 -2.108 -2.971 -2.172 1.00 0.27 N HETATM 166 CA NEH A 10 -2.069 -4.070 -1.214 1.00 0.39 C HETATM 167 CB NEH A 10 -1.464 -5.326 -1.848 1.00 1.23 C HETATM 0 HB3 NEH A 10 -2.068 -5.629 -2.704 1.00 1.23 H new HETATM 0 HB2 NEH A 10 -0.447 -5.113 -2.178 1.00 1.23 H new HETATM 0 HB1 NEH A 10 -1.446 -6.131 -1.114 1.00 1.23 H new HETATM 0 HA3 NEH A 10 -1.482 -3.778 -0.343 1.00 0.39 H new HETATM 0 HA2 NEH A 10 -3.077 -4.286 -0.861 1.00 0.39 H new