USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 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 HE2:sc= -0.0603 X(o=-0.06,f=-0.35) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.547 5.458 -2.668 1.00 1.25 N HETATM 2 CA PCA A 1 -5.108 5.272 -2.681 1.00 0.67 C HETATM 3 CB PCA A 1 -4.614 5.778 -1.313 1.00 1.80 C HETATM 4 CG PCA A 1 -5.889 5.913 -0.472 1.00 2.33 C HETATM 5 CD PCA A 1 -7.014 5.834 -1.486 1.00 1.94 C HETATM 6 OE PCA A 1 -8.188 6.071 -1.223 1.00 2.82 O HETATM 7 C PCA A 1 -4.758 3.805 -2.928 1.00 0.62 C HETATM 8 O PCA A 1 -5.592 2.920 -2.752 1.00 0.78 O HETATM 0 H2 PCA A 1 -6.766 6.461 -2.499 1.00 1.25 H new HETATM 0 HA PCA A 1 -4.624 5.823 -3.487 1.00 0.67 H new HETATM 0 HB2 PCA A 1 -3.912 5.078 -0.860 1.00 1.80 H new HETATM 0 HB3 PCA A 1 -4.097 6.733 -1.406 1.00 1.80 H new HETATM 0 HG2 PCA A 1 -5.964 5.117 0.269 1.00 2.33 H new HETATM 0 HG3 PCA A 1 -5.909 6.857 0.072 1.00 2.33 H new ATOM 15 N HIS A 2 -3.522 3.551 -3.355 1.00 0.43 N ATOM 16 CA HIS A 2 -3.044 2.227 -3.715 1.00 0.41 C ATOM 17 C HIS A 2 -1.536 2.361 -3.841 1.00 0.29 C ATOM 18 O HIS A 2 -1.021 2.833 -4.852 1.00 0.27 O ATOM 19 CB HIS A 2 -3.682 1.768 -5.035 1.00 0.48 C ATOM 20 CG HIS A 2 -3.107 0.499 -5.620 1.00 0.54 C ATOM 21 ND1 HIS A 2 -3.038 0.207 -6.964 1.00 0.58 N ATOM 22 CD2 HIS A 2 -2.569 -0.560 -4.937 1.00 0.72 C ATOM 23 CE1 HIS A 2 -2.472 -1.007 -7.085 1.00 0.69 C ATOM 24 NE2 HIS A 2 -2.178 -1.517 -5.879 1.00 0.81 N ATOM 0 H HIS A 2 -2.814 4.278 -3.461 1.00 0.43 H new ATOM 0 HA HIS A 2 -3.310 1.476 -2.971 1.00 0.41 H new ATOM 0 HB2 HIS A 2 -4.750 1.623 -4.873 1.00 0.48 H new ATOM 0 HB3 HIS A 2 -3.577 2.568 -5.768 1.00 0.48 H new ATOM 0 HD1 HIS A 2 -3.358 0.802 -7.728 1.00 0.58 H new ATOM 0 HD2 HIS A 2 -2.466 -0.641 -3.865 1.00 0.72 H new ATOM 0 HE1 HIS A 2 -2.280 -1.504 -8.025 1.00 0.69 H new ATOM 32 N TRP A 3 -0.841 2.052 -2.757 1.00 0.29 N ATOM 33 CA TRP A 3 0.585 2.237 -2.633 1.00 0.27 C ATOM 34 C TRP A 3 1.034 1.418 -1.440 1.00 0.26 C ATOM 35 O TRP A 3 0.212 0.894 -0.689 1.00 0.30 O ATOM 36 CB TRP A 3 0.891 3.740 -2.499 1.00 0.25 C ATOM 37 CG TRP A 3 1.774 4.213 -1.384 1.00 0.38 C ATOM 38 CD1 TRP A 3 1.335 4.696 -0.202 1.00 0.45 C ATOM 39 CD2 TRP A 3 3.231 4.260 -1.311 1.00 0.51 C ATOM 40 NE1 TRP A 3 2.411 5.076 0.575 1.00 0.59 N ATOM 41 CE2 TRP A 3 3.608 4.826 -0.060 1.00 0.61 C ATOM 42 CE3 TRP A 3 4.270 3.843 -2.165 1.00 0.59 C ATOM 43 CZ2 TRP A 3 4.949 4.996 0.314 1.00 0.75 C ATOM 44 CZ3 TRP A 3 5.620 4.005 -1.804 1.00 0.74 C ATOM 45 CH2 TRP A 3 5.961 4.583 -0.567 1.00 0.81 C ATOM 0 H TRP A 3 -1.270 1.656 -1.921 1.00 0.29 H new ATOM 0 HA TRP A 3 1.134 1.895 -3.511 1.00 0.27 H new ATOM 0 HB2 TRP A 3 1.343 4.067 -3.436 1.00 0.25 H new ATOM 0 HB3 TRP A 3 -0.062 4.261 -2.406 1.00 0.25 H new ATOM 0 HD1 TRP A 3 0.298 4.773 0.091 1.00 0.45 H new ATOM 0 HE1 TRP A 3 2.330 5.490 1.504 1.00 0.59 H new ATOM 0 HE3 TRP A 3 4.026 3.390 -3.115 1.00 0.59 H new ATOM 0 HZ2 TRP A 3 5.200 5.439 1.267 1.00 0.75 H new ATOM 0 HZ3 TRP A 3 6.399 3.684 -2.480 1.00 0.74 H new ATOM 0 HH2 TRP A 3 6.999 4.709 -0.296 1.00 0.81 H new ATOM 56 N SER A 4 2.349 1.306 -1.295 1.00 0.30 N ATOM 57 CA SER A 4 3.005 0.697 -0.155 1.00 0.32 C ATOM 58 C SER A 4 2.804 1.585 1.059 1.00 0.31 C ATOM 59 O SER A 4 3.714 2.290 1.487 1.00 0.39 O ATOM 60 CB SER A 4 4.494 0.482 -0.450 1.00 0.42 C ATOM 61 OG SER A 4 5.108 -0.234 0.599 1.00 1.52 O ATOM 0 H SER A 4 3.006 1.650 -1.995 1.00 0.30 H new ATOM 0 HA SER A 4 2.568 -0.281 0.047 1.00 0.32 H new ATOM 0 HB2 SER A 4 4.610 -0.063 -1.387 1.00 0.42 H new ATOM 0 HB3 SER A 4 4.988 1.445 -0.578 1.00 0.42 H new ATOM 0 HG SER A 4 6.058 -0.364 0.394 1.00 1.52 H new ATOM 67 N TYR A 5 1.592 1.536 1.592 1.00 0.34 N ATOM 68 CA TYR A 5 1.163 2.305 2.729 1.00 0.42 C ATOM 69 C TYR A 5 1.773 1.658 3.979 1.00 0.28 C ATOM 70 O TYR A 5 2.852 1.074 3.930 1.00 0.16 O ATOM 71 CB TYR A 5 -0.372 2.319 2.701 1.00 0.59 C ATOM 72 CG TYR A 5 -1.004 3.389 3.569 1.00 0.72 C ATOM 73 CD1 TYR A 5 -0.644 4.738 3.388 1.00 2.05 C ATOM 74 CD2 TYR A 5 -1.934 3.042 4.568 1.00 1.35 C ATOM 75 CE1 TYR A 5 -1.189 5.739 4.211 1.00 2.15 C ATOM 76 CE2 TYR A 5 -2.481 4.037 5.397 1.00 1.38 C ATOM 77 CZ TYR A 5 -2.109 5.388 5.225 1.00 1.00 C ATOM 78 OH TYR A 5 -2.644 6.342 6.038 1.00 1.15 O ATOM 0 H TYR A 5 0.858 0.932 1.222 1.00 0.34 H new ATOM 0 HA TYR A 5 1.496 3.343 2.722 1.00 0.42 H new ATOM 0 HB2 TYR A 5 -0.703 2.460 1.672 1.00 0.59 H new ATOM 0 HB3 TYR A 5 -0.738 1.344 3.023 1.00 0.59 H new ATOM 0 HD1 TYR A 5 0.056 5.006 2.611 1.00 2.05 H new ATOM 0 HD2 TYR A 5 -2.227 2.011 4.697 1.00 1.35 H new ATOM 0 HE1 TYR A 5 -0.906 6.772 4.069 1.00 2.15 H new ATOM 0 HE2 TYR A 5 -3.188 3.767 6.168 1.00 1.38 H new ATOM 0 HH TYR A 5 -3.257 5.921 6.676 1.00 1.15 H new ATOM 88 N GLY A 6 1.056 1.640 5.097 1.00 0.37 N ATOM 89 CA GLY A 6 1.442 0.812 6.235 1.00 0.23 C ATOM 90 C GLY A 6 1.123 -0.674 6.017 1.00 0.49 C ATOM 91 O GLY A 6 0.786 -1.364 6.974 1.00 0.85 O ATOM 0 H GLY A 6 0.207 2.187 5.240 1.00 0.37 H new ATOM 0 HA2 GLY A 6 2.510 0.928 6.418 1.00 0.23 H new ATOM 0 HA3 GLY A 6 0.925 1.164 7.128 1.00 0.23 H new ATOM 95 N LEU A 7 1.206 -1.178 4.779 1.00 0.45 N ATOM 96 CA LEU A 7 1.054 -2.576 4.419 1.00 0.68 C ATOM 97 C LEU A 7 1.640 -2.759 3.015 1.00 0.56 C ATOM 98 O LEU A 7 2.361 -1.897 2.515 1.00 0.40 O ATOM 99 CB LEU A 7 -0.422 -3.015 4.493 1.00 0.99 C ATOM 100 CG LEU A 7 -1.338 -2.327 3.462 1.00 1.07 C ATOM 101 CD1 LEU A 7 -2.264 -3.354 2.806 1.00 1.40 C ATOM 102 CD2 LEU A 7 -2.193 -1.263 4.157 1.00 1.09 C ATOM 0 H LEU A 7 1.390 -0.586 3.969 1.00 0.45 H new ATOM 0 HA LEU A 7 1.589 -3.212 5.125 1.00 0.68 H new ATOM 0 HB2 LEU A 7 -0.476 -4.094 4.348 1.00 0.99 H new ATOM 0 HB3 LEU A 7 -0.801 -2.809 5.494 1.00 0.99 H new ATOM 0 HG LEU A 7 -0.713 -1.862 2.699 1.00 1.07 H new ATOM 0 HD11 LEU A 7 -2.905 -2.854 2.080 1.00 1.40 H new ATOM 0 HD12 LEU A 7 -1.666 -4.112 2.301 1.00 1.40 H new ATOM 0 HD13 LEU A 7 -2.881 -3.828 3.570 1.00 1.40 H new ATOM 0 HD21 LEU A 7 -2.839 -0.779 3.424 1.00 1.09 H new ATOM 0 HD22 LEU A 7 -2.806 -1.734 4.926 1.00 1.09 H new ATOM 0 HD23 LEU A 7 -1.544 -0.518 4.616 1.00 1.09 H new ATOM 114 N ARG A 8 1.326 -3.883 2.372 1.00 0.71 N ATOM 115 CA ARG A 8 1.843 -4.203 1.048 1.00 0.65 C ATOM 116 C ARG A 8 1.425 -3.126 0.044 1.00 0.53 C ATOM 117 O ARG A 8 0.352 -2.548 0.199 1.00 0.55 O ATOM 118 CB ARG A 8 1.340 -5.570 0.544 1.00 0.85 C ATOM 119 CG ARG A 8 1.137 -6.675 1.597 1.00 1.27 C ATOM 120 CD ARG A 8 -0.318 -6.786 2.085 1.00 2.39 C ATOM 121 NE ARG A 8 -1.267 -6.932 0.966 1.00 1.71 N ATOM 122 CZ ARG A 8 -1.510 -8.051 0.277 1.00 1.93 C ATOM 123 NH1 ARG A 8 -0.950 -9.207 0.641 1.00 2.51 N ATOM 124 NH2 ARG A 8 -2.311 -7.991 -0.787 1.00 2.27 N ATOM 0 H ARG A 8 0.706 -4.595 2.757 1.00 0.71 H new ATOM 0 HA ARG A 8 2.929 -4.244 1.132 1.00 0.65 H new ATOM 0 HB2 ARG A 8 0.391 -5.413 0.031 1.00 0.85 H new ATOM 0 HB3 ARG A 8 2.047 -5.937 -0.200 1.00 0.85 H new ATOM 0 HG2 ARG A 8 1.446 -7.631 1.175 1.00 1.27 H new ATOM 0 HG3 ARG A 8 1.786 -6.478 2.450 1.00 1.27 H new ATOM 0 HD2 ARG A 8 -0.412 -7.642 2.754 1.00 2.39 H new ATOM 0 HD3 ARG A 8 -0.575 -5.899 2.664 1.00 2.39 H new ATOM 0 HE ARG A 8 -1.788 -6.099 0.691 1.00 1.71 H new ATOM 0 HH11 ARG A 8 -0.331 -9.241 1.451 1.00 2.51 H new ATOM 0 HH12 ARG A 8 -1.141 -10.056 0.109 1.00 2.51 H new ATOM 0 HH21 ARG A 8 -2.727 -7.101 -1.063 1.00 2.27 H new ATOM 0 HH22 ARG A 8 -2.508 -8.835 -1.325 1.00 2.27 H new ATOM 138 N PRO A 9 2.188 -2.934 -1.043 1.00 0.48 N ATOM 139 CA PRO A 9 1.826 -2.013 -2.107 1.00 0.50 C ATOM 140 C PRO A 9 0.464 -2.317 -2.709 1.00 0.98 C ATOM 141 O PRO A 9 -0.270 -1.392 -3.048 1.00 2.97 O ATOM 142 CB PRO A 9 2.961 -2.041 -3.133 1.00 0.48 C ATOM 143 CG PRO A 9 3.746 -3.305 -2.792 1.00 0.62 C ATOM 144 CD PRO A 9 3.489 -3.524 -1.302 1.00 0.51 C ATOM 0 HA PRO A 9 1.714 -1.004 -1.711 1.00 0.50 H new ATOM 0 HB2 PRO A 9 2.575 -2.075 -4.152 1.00 0.48 H new ATOM 0 HB3 PRO A 9 3.587 -1.152 -3.058 1.00 0.48 H new ATOM 0 HG2 PRO A 9 3.405 -4.155 -3.383 1.00 0.62 H new ATOM 0 HG3 PRO A 9 4.809 -3.180 -2.997 1.00 0.62 H new ATOM 0 HD2 PRO A 9 3.495 -4.585 -1.054 1.00 0.51 H new ATOM 0 HD3 PRO A 9 4.262 -3.051 -0.697 1.00 0.51 H new ATOM 152 N GLY A 10 0.096 -3.596 -2.792 1.00 1.11 N ATOM 153 CA GLY A 10 -1.262 -3.984 -3.119 1.00 0.90 C ATOM 154 C GLY A 10 -2.080 -3.942 -1.834 1.00 1.27 C ATOM 155 O GLY A 10 -2.462 -4.990 -1.298 1.00 1.67 O ATOM 0 H GLY A 10 0.729 -4.380 -2.635 1.00 1.11 H new ATOM 0 HA2 GLY A 10 -1.684 -3.308 -3.863 1.00 0.90 H new ATOM 0 HA3 GLY A 10 -1.280 -4.985 -3.551 1.00 0.90 H new HETATM 159 N NH2 A 11 -2.296 -2.733 -1.313 1.00 1.34 N TER 162 NH2 A 11