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= -0.567 X(o=-0.57,f=-0.14) USER MOD Single : A 4 SER OG : rot 180:sc= -0.023 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.654 5.223 -3.592 1.00 1.25 N HETATM 2 CA PCA A 1 -5.290 4.983 -3.156 1.00 0.62 C HETATM 3 CB PCA A 1 -5.281 5.285 -1.647 1.00 1.48 C HETATM 4 CG PCA A 1 -6.763 5.330 -1.261 1.00 2.00 C HETATM 5 CD PCA A 1 -7.485 5.459 -2.587 1.00 1.77 C HETATM 6 OE PCA A 1 -8.676 5.736 -2.694 1.00 2.64 O HETATM 7 C PCA A 1 -4.865 3.546 -3.454 1.00 0.57 C HETATM 8 O PCA A 1 -5.693 2.643 -3.518 1.00 0.70 O HETATM 0 H2 PCA A 1 -6.919 6.206 -3.378 1.00 1.25 H new HETATM 0 HA PCA A 1 -4.576 5.614 -3.685 1.00 0.62 H new HETATM 0 HB2 PCA A 1 -4.748 4.514 -1.090 1.00 1.48 H new HETATM 0 HB3 PCA A 1 -4.785 6.232 -1.434 1.00 1.48 H new HETATM 0 HG2 PCA A 1 -7.064 4.428 -0.729 1.00 2.00 H new HETATM 0 HG3 PCA A 1 -6.979 6.174 -0.605 1.00 2.00 H new ATOM 15 N HIS A 2 -3.559 3.344 -3.633 1.00 0.43 N ATOM 16 CA HIS A 2 -2.949 2.070 -3.974 1.00 0.44 C ATOM 17 C HIS A 2 -1.453 2.342 -3.947 1.00 0.32 C ATOM 18 O HIS A 2 -0.861 2.744 -4.943 1.00 0.33 O ATOM 19 CB HIS A 2 -3.426 1.583 -5.356 1.00 0.55 C ATOM 20 CG HIS A 2 -2.665 0.419 -5.954 1.00 0.63 C ATOM 21 ND1 HIS A 2 -2.720 0.042 -7.277 1.00 0.67 N ATOM 22 CD2 HIS A 2 -1.797 -0.433 -5.321 1.00 0.75 C ATOM 23 CE1 HIS A 2 -1.894 -1.007 -7.436 1.00 0.78 C ATOM 24 NE2 HIS A 2 -1.316 -1.336 -6.270 1.00 0.84 N ATOM 0 H HIS A 2 -2.876 4.096 -3.540 1.00 0.43 H new ATOM 0 HA HIS A 2 -3.223 1.275 -3.281 1.00 0.44 H new ATOM 0 HB2 HIS A 2 -4.476 1.301 -5.276 1.00 0.55 H new ATOM 0 HB3 HIS A 2 -3.373 2.421 -6.051 1.00 0.55 H new ATOM 0 HD2 HIS A 2 -1.533 -0.409 -4.274 1.00 0.75 H new ATOM 0 HE1 HIS A 2 -1.720 -1.515 -8.373 1.00 0.78 H new ATOM 0 HE2 HIS A 2 -0.655 -2.096 -6.109 1.00 0.84 H new ATOM 32 N TRP A 3 -0.852 2.183 -2.774 1.00 0.25 N ATOM 33 CA TRP A 3 0.560 2.416 -2.579 1.00 0.25 C ATOM 34 C TRP A 3 1.022 1.511 -1.449 1.00 0.25 C ATOM 35 O TRP A 3 0.210 0.827 -0.821 1.00 0.26 O ATOM 36 CB TRP A 3 0.802 3.917 -2.341 1.00 0.22 C ATOM 37 CG TRP A 3 1.499 4.347 -1.087 1.00 0.26 C ATOM 38 CD1 TRP A 3 0.895 4.658 0.079 1.00 0.27 C ATOM 39 CD2 TRP A 3 2.929 4.497 -0.846 1.00 0.38 C ATOM 40 NE1 TRP A 3 1.846 5.041 1.004 1.00 0.37 N ATOM 41 CE2 TRP A 3 3.122 4.953 0.489 1.00 0.43 C ATOM 42 CE3 TRP A 3 4.081 4.242 -1.614 1.00 0.50 C ATOM 43 CZ2 TRP A 3 4.398 5.162 1.032 1.00 0.55 C ATOM 44 CZ3 TRP A 3 5.368 4.435 -1.080 1.00 0.63 C ATOM 45 CH2 TRP A 3 5.527 4.895 0.240 1.00 0.64 C ATOM 0 H TRP A 3 -1.341 1.886 -1.930 1.00 0.25 H new ATOM 0 HA TRP A 3 1.154 2.164 -3.457 1.00 0.25 H new ATOM 0 HB2 TRP A 3 1.378 4.296 -3.185 1.00 0.22 H new ATOM 0 HB3 TRP A 3 -0.167 4.415 -2.367 1.00 0.22 H new ATOM 0 HD1 TRP A 3 -0.169 4.614 0.261 1.00 0.27 H new ATOM 0 HE1 TRP A 3 1.631 5.351 1.952 1.00 0.37 H new ATOM 0 HE3 TRP A 3 3.975 3.892 -2.630 1.00 0.50 H new ATOM 0 HZ2 TRP A 3 4.511 5.523 2.044 1.00 0.55 H new ATOM 0 HZ3 TRP A 3 6.238 4.229 -1.686 1.00 0.63 H new ATOM 0 HH2 TRP A 3 6.517 5.043 0.645 1.00 0.64 H new ATOM 56 N SER A 4 2.332 1.489 -1.233 1.00 0.29 N ATOM 57 CA SER A 4 2.970 0.778 -0.144 1.00 0.30 C ATOM 58 C SER A 4 2.664 1.511 1.156 1.00 0.23 C ATOM 59 O SER A 4 3.448 2.323 1.633 1.00 0.24 O ATOM 60 CB SER A 4 4.475 0.645 -0.413 1.00 0.41 C ATOM 61 OG SER A 4 4.919 -0.641 -0.040 1.00 1.33 O ATOM 0 H SER A 4 2.995 1.982 -1.832 1.00 0.29 H new ATOM 0 HA SER A 4 2.581 -0.237 -0.060 1.00 0.30 H new ATOM 0 HB2 SER A 4 4.681 0.818 -1.469 1.00 0.41 H new ATOM 0 HB3 SER A 4 5.022 1.404 0.147 1.00 0.41 H new ATOM 0 HG SER A 4 5.880 -0.719 -0.216 1.00 1.33 H new ATOM 67 N TYR A 5 1.461 1.267 1.669 1.00 0.24 N ATOM 68 CA TYR A 5 0.908 1.919 2.839 1.00 0.24 C ATOM 69 C TYR A 5 1.634 1.410 4.094 1.00 0.20 C ATOM 70 O TYR A 5 2.824 1.115 4.079 1.00 0.20 O ATOM 71 CB TYR A 5 -0.607 1.658 2.835 1.00 0.38 C ATOM 72 CG TYR A 5 -1.428 2.610 3.689 1.00 0.49 C ATOM 73 CD1 TYR A 5 -1.361 3.996 3.452 1.00 1.44 C ATOM 74 CD2 TYR A 5 -2.271 2.115 4.704 1.00 1.82 C ATOM 75 CE1 TYR A 5 -2.124 4.891 4.224 1.00 1.47 C ATOM 76 CE2 TYR A 5 -3.031 3.004 5.484 1.00 1.91 C ATOM 77 CZ TYR A 5 -2.965 4.395 5.246 1.00 0.81 C ATOM 78 OH TYR A 5 -3.724 5.241 5.997 1.00 1.00 O ATOM 0 H TYR A 5 0.825 0.582 1.261 1.00 0.24 H new ATOM 0 HA TYR A 5 1.057 2.999 2.831 1.00 0.24 H new ATOM 0 HB2 TYR A 5 -0.967 1.714 1.808 1.00 0.38 H new ATOM 0 HB3 TYR A 5 -0.785 0.640 3.180 1.00 0.38 H new ATOM 0 HD1 TYR A 5 -0.719 4.375 2.671 1.00 1.44 H new ATOM 0 HD2 TYR A 5 -2.333 1.052 4.883 1.00 1.82 H new ATOM 0 HE1 TYR A 5 -2.067 5.953 4.036 1.00 1.47 H new ATOM 0 HE2 TYR A 5 -3.668 2.622 6.268 1.00 1.91 H new ATOM 0 HH TYR A 5 -4.240 4.724 6.651 1.00 1.00 H new ATOM 88 N GLY A 6 0.913 1.207 5.191 1.00 0.27 N ATOM 89 CA GLY A 6 1.474 0.552 6.369 1.00 0.24 C ATOM 90 C GLY A 6 1.656 -0.959 6.176 1.00 0.30 C ATOM 91 O GLY A 6 1.917 -1.669 7.142 1.00 0.64 O ATOM 0 H GLY A 6 -0.063 1.487 5.290 1.00 0.27 H new ATOM 0 HA2 GLY A 6 2.438 1.003 6.606 1.00 0.24 H new ATOM 0 HA3 GLY A 6 0.821 0.729 7.224 1.00 0.24 H new ATOM 95 N LEU A 7 1.498 -1.468 4.949 1.00 0.22 N ATOM 96 CA LEU A 7 1.716 -2.850 4.579 1.00 0.29 C ATOM 97 C LEU A 7 2.104 -2.870 3.097 1.00 0.24 C ATOM 98 O LEU A 7 2.450 -1.836 2.530 1.00 0.36 O ATOM 99 CB LEU A 7 0.468 -3.694 4.898 1.00 0.53 C ATOM 100 CG LEU A 7 -0.759 -3.382 4.017 1.00 0.65 C ATOM 101 CD1 LEU A 7 -1.484 -4.684 3.661 1.00 0.89 C ATOM 102 CD2 LEU A 7 -1.751 -2.460 4.728 1.00 0.78 C ATOM 0 H LEU A 7 1.201 -0.893 4.160 1.00 0.22 H new ATOM 0 HA LEU A 7 2.524 -3.300 5.155 1.00 0.29 H new ATOM 0 HB2 LEU A 7 0.720 -4.749 4.787 1.00 0.53 H new ATOM 0 HB3 LEU A 7 0.198 -3.539 5.943 1.00 0.53 H new ATOM 0 HG LEU A 7 -0.395 -2.881 3.120 1.00 0.65 H new ATOM 0 HD11 LEU A 7 -2.350 -4.460 3.039 1.00 0.89 H new ATOM 0 HD12 LEU A 7 -0.806 -5.341 3.116 1.00 0.89 H new ATOM 0 HD13 LEU A 7 -1.812 -5.179 4.575 1.00 0.89 H new ATOM 0 HD21 LEU A 7 -2.600 -2.265 4.073 1.00 0.78 H new ATOM 0 HD22 LEU A 7 -2.100 -2.938 5.643 1.00 0.78 H new ATOM 0 HD23 LEU A 7 -1.260 -1.519 4.975 1.00 0.78 H new ATOM 114 N ARG A 8 2.037 -4.045 2.473 1.00 0.33 N ATOM 115 CA ARG A 8 2.413 -4.259 1.081 1.00 0.38 C ATOM 116 C ARG A 8 1.751 -3.247 0.140 1.00 0.30 C ATOM 117 O ARG A 8 0.631 -2.800 0.401 1.00 0.27 O ATOM 118 CB ARG A 8 2.051 -5.698 0.671 1.00 0.53 C ATOM 119 CG ARG A 8 0.544 -5.980 0.830 1.00 0.79 C ATOM 120 CD ARG A 8 -0.084 -6.593 -0.428 1.00 1.27 C ATOM 121 NE ARG A 8 -1.511 -6.241 -0.545 1.00 1.07 N ATOM 122 CZ ARG A 8 -2.445 -6.929 -1.217 1.00 1.58 C ATOM 123 NH1 ARG A 8 -2.154 -8.113 -1.758 1.00 2.39 N ATOM 124 NH2 ARG A 8 -3.670 -6.425 -1.357 1.00 1.76 N ATOM 0 H ARG A 8 1.711 -4.894 2.935 1.00 0.33 H new ATOM 0 HA ARG A 8 3.489 -4.111 0.994 1.00 0.38 H new ATOM 0 HB2 ARG A 8 2.344 -5.865 -0.366 1.00 0.53 H new ATOM 0 HB3 ARG A 8 2.618 -6.402 1.280 1.00 0.53 H new ATOM 0 HG2 ARG A 8 0.393 -6.656 1.672 1.00 0.79 H new ATOM 0 HG3 ARG A 8 0.029 -5.050 1.071 1.00 0.79 H new ATOM 0 HD2 ARG A 8 0.452 -6.244 -1.311 1.00 1.27 H new ATOM 0 HD3 ARG A 8 0.023 -7.677 -0.398 1.00 1.27 H new ATOM 0 HE ARG A 8 -1.817 -5.392 -0.069 1.00 1.07 H new ATOM 0 HH11 ARG A 8 -1.216 -8.501 -1.662 1.00 2.39 H new ATOM 0 HH12 ARG A 8 -2.870 -8.631 -2.268 1.00 2.39 H new ATOM 0 HH21 ARG A 8 -3.897 -5.516 -0.953 1.00 1.76 H new ATOM 0 HH22 ARG A 8 -4.381 -6.948 -1.868 1.00 1.76 H new ATOM 138 N PRO A 9 2.381 -2.942 -1.003 1.00 0.37 N ATOM 139 CA PRO A 9 1.773 -2.097 -2.005 1.00 0.44 C ATOM 140 C PRO A 9 0.636 -2.858 -2.675 1.00 0.58 C ATOM 141 O PRO A 9 0.831 -3.591 -3.639 1.00 1.18 O ATOM 142 CB PRO A 9 2.895 -1.711 -2.967 1.00 0.55 C ATOM 143 CG PRO A 9 3.860 -2.892 -2.869 1.00 0.59 C ATOM 144 CD PRO A 9 3.690 -3.397 -1.433 1.00 0.48 C ATOM 0 HA PRO A 9 1.327 -1.191 -1.595 1.00 0.44 H new ATOM 0 HB2 PRO A 9 2.525 -1.576 -3.984 1.00 0.55 H new ATOM 0 HB3 PRO A 9 3.372 -0.776 -2.675 1.00 0.55 H new ATOM 0 HG2 PRO A 9 3.616 -3.667 -3.595 1.00 0.59 H new ATOM 0 HG3 PRO A 9 4.887 -2.584 -3.064 1.00 0.59 H new ATOM 0 HD2 PRO A 9 3.759 -4.484 -1.391 1.00 0.48 H new ATOM 0 HD3 PRO A 9 4.473 -3.003 -0.785 1.00 0.48 H new ATOM 152 N GLY A 10 -0.562 -2.683 -2.132 1.00 0.67 N ATOM 153 CA GLY A 10 -1.780 -3.263 -2.655 1.00 0.77 C ATOM 154 C GLY A 10 -2.935 -2.763 -1.806 1.00 0.91 C ATOM 155 O GLY A 10 -3.719 -3.560 -1.297 1.00 1.15 O ATOM 0 H GLY A 10 -0.711 -2.119 -1.295 1.00 0.67 H new ATOM 0 HA2 GLY A 10 -1.921 -2.978 -3.698 1.00 0.77 H new ATOM 0 HA3 GLY A 10 -1.728 -4.351 -2.626 1.00 0.77 H new HETATM 159 N NH2 A 11 -3.003 -1.446 -1.603 1.00 0.94 N TER 162 NH2 A 11