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= -0.457 X(o=-0.46,f=-0.079) USER MOD Single : A 4 SER OG : rot 180:sc= -0.102 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.553 6.235 -2.920 1.00 1.31 N HETATM 2 CA PCA A 1 -5.143 5.890 -2.900 1.00 0.93 C HETATM 3 CB PCA A 1 -4.629 6.344 -1.522 1.00 1.89 C HETATM 4 CG PCA A 1 -5.902 6.592 -0.704 1.00 2.32 C HETATM 5 CD PCA A 1 -7.002 6.655 -1.745 1.00 1.90 C HETATM 6 OE PCA A 1 -8.146 7.031 -1.510 1.00 2.70 O HETATM 7 C PCA A 1 -4.946 4.392 -3.132 1.00 0.84 C HETATM 8 O PCA A 1 -5.889 3.610 -3.042 1.00 1.00 O HETATM 0 H2 PCA A 1 -6.663 7.257 -2.760 1.00 1.31 H new HETATM 0 HA PCA A 1 -4.586 6.380 -3.699 1.00 0.93 H new HETATM 0 HB2 PCA A 1 -4.002 5.581 -1.060 1.00 1.89 H new HETATM 0 HB3 PCA A 1 -4.025 7.248 -1.601 1.00 1.89 H new HETATM 0 HG2 PCA A 1 -6.077 5.791 0.014 1.00 2.32 H new HETATM 0 HG3 PCA A 1 -5.837 7.520 -0.136 1.00 2.32 H new ATOM 15 N HIS A 2 -3.711 3.997 -3.441 1.00 0.63 N ATOM 16 CA HIS A 2 -3.341 2.628 -3.756 1.00 0.61 C ATOM 17 C HIS A 2 -1.823 2.637 -3.841 1.00 0.42 C ATOM 18 O HIS A 2 -1.250 2.984 -4.870 1.00 0.37 O ATOM 19 CB HIS A 2 -3.981 2.182 -5.083 1.00 0.71 C ATOM 20 CG HIS A 2 -3.460 0.883 -5.655 1.00 0.79 C ATOM 21 ND1 HIS A 2 -3.550 0.504 -6.976 1.00 0.85 N ATOM 22 CD2 HIS A 2 -2.803 -0.117 -4.985 1.00 0.87 C ATOM 23 CE1 HIS A 2 -2.951 -0.694 -7.096 1.00 0.97 C ATOM 24 NE2 HIS A 2 -2.484 -1.114 -5.910 1.00 1.00 N ATOM 0 H HIS A 2 -2.922 4.643 -3.479 1.00 0.63 H new ATOM 0 HA HIS A 2 -3.693 1.922 -3.004 1.00 0.61 H new ATOM 0 HB2 HIS A 2 -5.056 2.087 -4.933 1.00 0.71 H new ATOM 0 HB3 HIS A 2 -3.830 2.970 -5.821 1.00 0.71 H new ATOM 0 HD2 HIS A 2 -2.573 -0.131 -3.930 1.00 0.87 H new ATOM 0 HE1 HIS A 2 -2.858 -1.243 -8.021 1.00 0.97 H new ATOM 0 HE2 HIS A 2 -1.993 -1.988 -5.721 1.00 1.00 H new ATOM 32 N TRP A 3 -1.163 2.332 -2.729 1.00 0.33 N ATOM 33 CA TRP A 3 0.278 2.365 -2.643 1.00 0.25 C ATOM 34 C TRP A 3 0.698 1.493 -1.474 1.00 0.29 C ATOM 35 O TRP A 3 -0.142 1.000 -0.720 1.00 0.38 O ATOM 36 CB TRP A 3 0.743 3.830 -2.541 1.00 0.19 C ATOM 37 CG TRP A 3 1.598 4.250 -1.386 1.00 0.27 C ATOM 38 CD1 TRP A 3 1.137 4.719 -0.208 1.00 0.32 C ATOM 39 CD2 TRP A 3 3.049 4.236 -1.264 1.00 0.42 C ATOM 40 NE1 TRP A 3 2.199 5.052 0.609 1.00 0.43 N ATOM 41 CE2 TRP A 3 3.408 4.770 0.007 1.00 0.48 C ATOM 42 CE3 TRP A 3 4.094 3.780 -2.089 1.00 0.55 C ATOM 43 CZ2 TRP A 3 4.742 4.860 0.433 1.00 0.63 C ATOM 44 CZ3 TRP A 3 5.437 3.856 -1.672 1.00 0.71 C ATOM 45 CH2 TRP A 3 5.761 4.394 -0.414 1.00 0.73 C ATOM 0 H TRP A 3 -1.622 2.054 -1.862 1.00 0.33 H new ATOM 0 HA TRP A 3 0.759 1.960 -3.533 1.00 0.25 H new ATOM 0 HB2 TRP A 3 1.289 4.064 -3.455 1.00 0.19 H new ATOM 0 HB3 TRP A 3 -0.149 4.457 -2.533 1.00 0.19 H new ATOM 0 HD1 TRP A 3 0.095 4.819 0.056 1.00 0.32 H new ATOM 0 HE1 TRP A 3 2.102 5.456 1.541 1.00 0.43 H new ATOM 0 HE3 TRP A 3 3.862 3.365 -3.059 1.00 0.55 H new ATOM 0 HZ2 TRP A 3 4.982 5.281 1.398 1.00 0.63 H new ATOM 0 HZ3 TRP A 3 6.222 3.499 -2.322 1.00 0.71 H new ATOM 0 HH2 TRP A 3 6.793 4.449 -0.099 1.00 0.73 H new ATOM 56 N SER A 4 2.005 1.301 -1.363 1.00 0.35 N ATOM 57 CA SER A 4 2.675 0.671 -0.244 1.00 0.33 C ATOM 58 C SER A 4 2.501 1.528 1.003 1.00 0.22 C ATOM 59 O SER A 4 3.383 2.283 1.397 1.00 0.26 O ATOM 60 CB SER A 4 4.162 0.469 -0.581 1.00 0.47 C ATOM 61 OG SER A 4 4.588 -0.811 -0.172 1.00 1.39 O ATOM 0 H SER A 4 2.656 1.597 -2.090 1.00 0.35 H new ATOM 0 HA SER A 4 2.235 -0.307 -0.049 1.00 0.33 H new ATOM 0 HB2 SER A 4 4.318 0.586 -1.653 1.00 0.47 H new ATOM 0 HB3 SER A 4 4.761 1.234 -0.087 1.00 0.47 H new ATOM 0 HG SER A 4 5.535 -0.927 -0.394 1.00 1.39 H new ATOM 67 N TYR A 5 1.318 1.439 1.595 1.00 0.20 N ATOM 68 CA TYR A 5 0.944 2.202 2.761 1.00 0.25 C ATOM 69 C TYR A 5 1.680 1.619 3.977 1.00 0.22 C ATOM 70 O TYR A 5 2.793 1.112 3.875 1.00 0.16 O ATOM 71 CB TYR A 5 -0.586 2.155 2.860 1.00 0.40 C ATOM 72 CG TYR A 5 -1.181 3.243 3.736 1.00 0.55 C ATOM 73 CD1 TYR A 5 -0.921 4.592 3.432 1.00 1.84 C ATOM 74 CD2 TYR A 5 -1.960 2.918 4.863 1.00 1.48 C ATOM 75 CE1 TYR A 5 -1.411 5.614 4.263 1.00 1.97 C ATOM 76 CE2 TYR A 5 -2.449 3.935 5.704 1.00 1.51 C ATOM 77 CZ TYR A 5 -2.172 5.290 5.407 1.00 0.93 C ATOM 78 OH TYR A 5 -2.629 6.292 6.209 1.00 1.16 O ATOM 0 H TYR A 5 0.580 0.818 1.264 1.00 0.20 H new ATOM 0 HA TYR A 5 1.234 3.251 2.707 1.00 0.25 H new ATOM 0 HB2 TYR A 5 -1.008 2.238 1.858 1.00 0.40 H new ATOM 0 HB3 TYR A 5 -0.885 1.183 3.252 1.00 0.40 H new ATOM 0 HD1 TYR A 5 -0.342 4.843 2.556 1.00 1.84 H new ATOM 0 HD2 TYR A 5 -2.183 1.884 5.083 1.00 1.48 H new ATOM 0 HE1 TYR A 5 -1.205 6.647 4.026 1.00 1.97 H new ATOM 0 HE2 TYR A 5 -3.035 3.681 6.575 1.00 1.51 H new ATOM 0 HH TYR A 5 -3.137 5.909 6.954 1.00 1.16 H new ATOM 88 N GLY A 6 1.041 1.579 5.141 1.00 0.33 N ATOM 89 CA GLY A 6 1.569 0.832 6.279 1.00 0.25 C ATOM 90 C GLY A 6 1.380 -0.684 6.127 1.00 0.29 C ATOM 91 O GLY A 6 1.238 -1.380 7.129 1.00 0.51 O ATOM 0 H GLY A 6 0.157 2.055 5.322 1.00 0.33 H new ATOM 0 HA2 GLY A 6 2.630 1.053 6.393 1.00 0.25 H new ATOM 0 HA3 GLY A 6 1.074 1.167 7.190 1.00 0.25 H new ATOM 95 N LEU A 7 1.362 -1.210 4.899 1.00 0.30 N ATOM 96 CA LEU A 7 1.309 -2.623 4.581 1.00 0.43 C ATOM 97 C LEU A 7 1.944 -2.800 3.199 1.00 0.29 C ATOM 98 O LEU A 7 2.540 -1.875 2.654 1.00 0.30 O ATOM 99 CB LEU A 7 -0.140 -3.141 4.626 1.00 0.71 C ATOM 100 CG LEU A 7 -1.046 -2.554 3.524 1.00 0.79 C ATOM 101 CD1 LEU A 7 -1.788 -3.671 2.787 1.00 1.11 C ATOM 102 CD2 LEU A 7 -2.082 -1.607 4.135 1.00 0.87 C ATOM 0 H LEU A 7 1.385 -0.625 4.064 1.00 0.30 H new ATOM 0 HA LEU A 7 1.860 -3.210 5.316 1.00 0.43 H new ATOM 0 HB2 LEU A 7 -0.131 -4.227 4.535 1.00 0.71 H new ATOM 0 HB3 LEU A 7 -0.570 -2.906 5.600 1.00 0.71 H new ATOM 0 HG LEU A 7 -0.411 -2.010 2.825 1.00 0.79 H new ATOM 0 HD11 LEU A 7 -2.422 -3.238 2.013 1.00 1.11 H new ATOM 0 HD12 LEU A 7 -1.066 -4.346 2.328 1.00 1.11 H new ATOM 0 HD13 LEU A 7 -2.405 -4.226 3.494 1.00 1.11 H new ATOM 0 HD21 LEU A 7 -2.714 -1.201 3.345 1.00 0.87 H new ATOM 0 HD22 LEU A 7 -2.699 -2.154 4.848 1.00 0.87 H new ATOM 0 HD23 LEU A 7 -1.572 -0.791 4.647 1.00 0.87 H new ATOM 114 N ARG A 8 1.808 -3.990 2.621 1.00 0.32 N ATOM 115 CA ARG A 8 2.392 -4.306 1.323 1.00 0.37 C ATOM 116 C ARG A 8 1.890 -3.370 0.222 1.00 0.31 C ATOM 117 O ARG A 8 0.765 -2.872 0.306 1.00 0.30 O ATOM 118 CB ARG A 8 2.112 -5.781 0.973 1.00 0.54 C ATOM 119 CG ARG A 8 0.606 -6.060 0.833 1.00 0.80 C ATOM 120 CD ARG A 8 0.302 -7.351 0.073 1.00 1.41 C ATOM 121 NE ARG A 8 -1.034 -7.270 -0.543 1.00 1.38 N ATOM 122 CZ ARG A 8 -1.584 -8.196 -1.334 1.00 2.05 C ATOM 123 NH1 ARG A 8 -0.984 -9.375 -1.502 1.00 2.73 N ATOM 124 NH2 ARG A 8 -2.730 -7.925 -1.956 1.00 2.39 N ATOM 0 H ARG A 8 1.290 -4.762 3.040 1.00 0.32 H new ATOM 0 HA ARG A 8 3.469 -4.154 1.390 1.00 0.37 H new ATOM 0 HB2 ARG A 8 2.617 -6.035 0.041 1.00 0.54 H new ATOM 0 HB3 ARG A 8 2.530 -6.424 1.748 1.00 0.54 H new ATOM 0 HG2 ARG A 8 0.159 -6.116 1.826 1.00 0.80 H new ATOM 0 HG3 ARG A 8 0.134 -5.223 0.318 1.00 0.80 H new ATOM 0 HD2 ARG A 8 1.057 -7.516 -0.696 1.00 1.41 H new ATOM 0 HD3 ARG A 8 0.347 -8.202 0.752 1.00 1.41 H new ATOM 0 HE ARG A 8 -1.587 -6.435 -0.349 1.00 1.38 H new ATOM 0 HH11 ARG A 8 -0.103 -9.571 -1.026 1.00 2.73 H new ATOM 0 HH12 ARG A 8 -1.406 -10.080 -2.106 1.00 2.73 H new ATOM 0 HH21 ARG A 8 -3.179 -7.018 -1.826 1.00 2.39 H new ATOM 0 HH22 ARG A 8 -3.159 -8.624 -2.562 1.00 2.39 H new ATOM 138 N PRO A 9 2.652 -3.208 -0.870 1.00 0.38 N ATOM 139 CA PRO A 9 2.153 -2.561 -2.062 1.00 0.50 C ATOM 140 C PRO A 9 1.218 -3.530 -2.775 1.00 0.84 C ATOM 141 O PRO A 9 1.607 -4.248 -3.691 1.00 1.44 O ATOM 142 CB PRO A 9 3.377 -2.220 -2.907 1.00 0.54 C ATOM 143 CG PRO A 9 4.409 -3.267 -2.491 1.00 0.59 C ATOM 144 CD PRO A 9 4.007 -3.693 -1.074 1.00 0.48 C ATOM 0 HA PRO A 9 1.589 -1.652 -1.854 1.00 0.50 H new ATOM 0 HB2 PRO A 9 3.156 -2.277 -3.973 1.00 0.54 H new ATOM 0 HB3 PRO A 9 3.731 -1.208 -2.709 1.00 0.54 H new ATOM 0 HG2 PRO A 9 4.404 -4.117 -3.173 1.00 0.59 H new ATOM 0 HG3 PRO A 9 5.417 -2.853 -2.506 1.00 0.59 H new ATOM 0 HD2 PRO A 9 4.052 -4.777 -0.967 1.00 0.48 H new ATOM 0 HD3 PRO A 9 4.687 -3.271 -0.334 1.00 0.48 H new ATOM 152 N GLY A 10 -0.031 -3.564 -2.330 1.00 0.95 N ATOM 153 CA GLY A 10 -1.056 -4.389 -2.930 1.00 1.24 C ATOM 154 C GLY A 10 -2.361 -4.096 -2.221 1.00 1.27 C ATOM 155 O GLY A 10 -3.024 -5.022 -1.750 1.00 1.42 O ATOM 0 H GLY A 10 -0.358 -3.013 -1.536 1.00 0.95 H new ATOM 0 HA2 GLY A 10 -1.144 -4.175 -3.995 1.00 1.24 H new ATOM 0 HA3 GLY A 10 -0.800 -5.444 -2.837 1.00 1.24 H new HETATM 159 N NH2 A 11 -2.687 -2.807 -2.098 1.00 1.28 N TER 162 NH2 A 11