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= -0.43 X(o=-0.43,f=-0.046) 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 -6.442 4.938 -2.997 1.00 1.30 N HETATM 2 CA PCA A 1 -5.327 4.416 -2.227 1.00 1.23 C HETATM 3 CB PCA A 1 -5.862 4.241 -0.793 1.00 2.34 C HETATM 4 CG PCA A 1 -7.381 4.397 -0.925 1.00 2.70 C HETATM 5 CD PCA A 1 -7.570 5.000 -2.303 1.00 2.04 C HETATM 6 OE PCA A 1 -8.629 5.474 -2.702 1.00 2.72 O HETATM 7 C PCA A 1 -4.829 3.100 -2.820 1.00 0.94 C HETATM 8 O PCA A 1 -5.553 2.109 -2.836 1.00 1.06 O HETATM 0 H2 PCA A 1 -6.765 5.833 -2.577 1.00 1.30 H new HETATM 0 HA PCA A 1 -4.468 5.087 -2.240 1.00 1.23 H new HETATM 0 HB2 PCA A 1 -5.598 3.264 -0.388 1.00 2.34 H new HETATM 0 HB3 PCA A 1 -5.444 4.989 -0.120 1.00 2.34 H new HETATM 0 HG2 PCA A 1 -7.890 3.437 -0.836 1.00 2.70 H new HETATM 0 HG3 PCA A 1 -7.785 5.045 -0.147 1.00 2.70 H new ATOM 15 N HIS A 2 -3.582 3.090 -3.295 1.00 0.63 N ATOM 16 CA HIS A 2 -2.922 1.913 -3.830 1.00 0.53 C ATOM 17 C HIS A 2 -1.451 2.287 -3.939 1.00 0.34 C ATOM 18 O HIS A 2 -0.984 2.776 -4.962 1.00 0.27 O ATOM 19 CB HIS A 2 -3.547 1.529 -5.184 1.00 0.51 C ATOM 20 CG HIS A 2 -2.751 0.577 -6.045 1.00 0.60 C ATOM 21 ND1 HIS A 2 -2.763 0.552 -7.422 1.00 0.76 N ATOM 22 CD2 HIS A 2 -1.874 -0.385 -5.623 1.00 0.81 C ATOM 23 CE1 HIS A 2 -1.911 -0.410 -7.816 1.00 1.04 C ATOM 24 NE2 HIS A 2 -1.353 -1.017 -6.756 1.00 1.06 N ATOM 0 H HIS A 2 -2.995 3.924 -3.316 1.00 0.63 H new ATOM 0 HA HIS A 2 -3.038 1.034 -3.196 1.00 0.53 H new ATOM 0 HB2 HIS A 2 -4.524 1.084 -4.995 1.00 0.51 H new ATOM 0 HB3 HIS A 2 -3.718 2.443 -5.753 1.00 0.51 H new ATOM 0 HD2 HIS A 2 -1.628 -0.615 -4.597 1.00 0.81 H new ATOM 0 HE1 HIS A 2 -1.703 -0.661 -8.846 1.00 1.04 H new ATOM 0 HE2 HIS A 2 -0.683 -1.786 -6.774 1.00 1.06 H new ATOM 32 N TRP A 3 -0.743 2.132 -2.827 1.00 0.34 N ATOM 33 CA TRP A 3 0.667 2.420 -2.714 1.00 0.32 C ATOM 34 C TRP A 3 1.196 1.624 -1.536 1.00 0.40 C ATOM 35 O TRP A 3 0.416 1.029 -0.791 1.00 0.46 O ATOM 36 CB TRP A 3 0.862 3.938 -2.560 1.00 0.24 C ATOM 37 CG TRP A 3 1.588 4.447 -1.352 1.00 0.27 C ATOM 38 CD1 TRP A 3 1.026 4.768 -0.167 1.00 0.24 C ATOM 39 CD2 TRP A 3 3.016 4.652 -1.176 1.00 0.40 C ATOM 40 NE1 TRP A 3 2.003 5.202 0.708 1.00 0.32 N ATOM 41 CE2 TRP A 3 3.258 5.136 0.140 1.00 0.41 C ATOM 42 CE3 TRP A 3 4.132 4.418 -1.996 1.00 0.53 C ATOM 43 CZ2 TRP A 3 4.553 5.394 0.613 1.00 0.53 C ATOM 44 CZ3 TRP A 3 5.439 4.667 -1.536 1.00 0.66 C ATOM 45 CH2 TRP A 3 5.649 5.153 -0.232 1.00 0.65 C ATOM 0 H TRP A 3 -1.154 1.792 -1.957 1.00 0.34 H new ATOM 0 HA TRP A 3 1.225 2.127 -3.603 1.00 0.32 H new ATOM 0 HB2 TRP A 3 1.395 4.295 -3.442 1.00 0.24 H new ATOM 0 HB3 TRP A 3 -0.124 4.402 -2.574 1.00 0.24 H new ATOM 0 HD1 TRP A 3 -0.027 4.696 0.062 1.00 0.24 H new ATOM 0 HE1 TRP A 3 1.819 5.530 1.656 1.00 0.32 H new ATOM 0 HE3 TRP A 3 3.985 4.040 -2.997 1.00 0.53 H new ATOM 0 HZ2 TRP A 3 4.705 5.773 1.613 1.00 0.53 H new ATOM 0 HZ3 TRP A 3 6.283 4.485 -2.185 1.00 0.66 H new ATOM 0 HH2 TRP A 3 6.653 5.341 0.119 1.00 0.65 H new ATOM 56 N SER A 4 2.517 1.629 -1.384 1.00 0.46 N ATOM 57 CA SER A 4 3.241 1.047 -0.269 1.00 0.58 C ATOM 58 C SER A 4 2.921 1.786 1.018 1.00 0.48 C ATOM 59 O SER A 4 3.722 2.568 1.519 1.00 0.47 O ATOM 60 CB SER A 4 4.749 1.060 -0.554 1.00 0.75 C ATOM 61 OG SER A 4 5.429 0.279 0.403 1.00 1.62 O ATOM 0 H SER A 4 3.137 2.060 -2.070 1.00 0.46 H new ATOM 0 HA SER A 4 2.926 0.011 -0.146 1.00 0.58 H new ATOM 0 HB2 SER A 4 4.941 0.672 -1.554 1.00 0.75 H new ATOM 0 HB3 SER A 4 5.123 2.084 -0.531 1.00 0.75 H new ATOM 0 HG SER A 4 6.390 0.292 0.212 1.00 1.62 H new ATOM 67 N TYR A 5 1.735 1.511 1.541 1.00 0.44 N ATOM 68 CA TYR A 5 1.192 2.143 2.713 1.00 0.37 C ATOM 69 C TYR A 5 1.874 1.543 3.949 1.00 0.31 C ATOM 70 O TYR A 5 3.015 1.094 3.896 1.00 0.29 O ATOM 71 CB TYR A 5 -0.331 1.937 2.664 1.00 0.44 C ATOM 72 CG TYR A 5 -1.131 2.899 3.523 1.00 0.44 C ATOM 73 CD1 TYR A 5 -0.976 4.286 3.346 1.00 2.11 C ATOM 74 CD2 TYR A 5 -2.025 2.414 4.497 1.00 1.92 C ATOM 75 CE1 TYR A 5 -1.689 5.193 4.149 1.00 2.08 C ATOM 76 CE2 TYR A 5 -2.743 3.315 5.304 1.00 2.00 C ATOM 77 CZ TYR A 5 -2.575 4.708 5.137 1.00 0.60 C ATOM 78 OH TYR A 5 -3.273 5.568 5.931 1.00 0.73 O ATOM 0 H TYR A 5 1.109 0.814 1.138 1.00 0.44 H new ATOM 0 HA TYR A 5 1.379 3.216 2.759 1.00 0.37 H new ATOM 0 HB2 TYR A 5 -0.663 2.032 1.630 1.00 0.44 H new ATOM 0 HB3 TYR A 5 -0.556 0.918 2.978 1.00 0.44 H new ATOM 0 HD1 TYR A 5 -0.304 4.657 2.587 1.00 2.11 H new ATOM 0 HD2 TYR A 5 -2.159 1.350 4.624 1.00 1.92 H new ATOM 0 HE1 TYR A 5 -1.560 6.256 4.011 1.00 2.08 H new ATOM 0 HE2 TYR A 5 -3.425 2.941 6.053 1.00 2.00 H new ATOM 0 HH TYR A 5 -3.834 5.058 6.552 1.00 0.73 H new ATOM 88 N GLY A 6 1.163 1.450 5.067 1.00 0.32 N ATOM 89 CA GLY A 6 1.694 0.805 6.262 1.00 0.29 C ATOM 90 C GLY A 6 1.708 -0.723 6.153 1.00 0.31 C ATOM 91 O GLY A 6 1.946 -1.399 7.149 1.00 0.65 O ATOM 0 H GLY A 6 0.216 1.814 5.171 1.00 0.32 H new ATOM 0 HA2 GLY A 6 2.708 1.162 6.442 1.00 0.29 H new ATOM 0 HA3 GLY A 6 1.095 1.098 7.124 1.00 0.29 H new ATOM 95 N LEU A 7 1.422 -1.283 4.973 1.00 0.23 N ATOM 96 CA LEU A 7 1.424 -2.707 4.706 1.00 0.33 C ATOM 97 C LEU A 7 1.613 -2.895 3.199 1.00 0.54 C ATOM 98 O LEU A 7 2.140 -2.011 2.527 1.00 0.58 O ATOM 99 CB LEU A 7 0.136 -3.349 5.259 1.00 0.61 C ATOM 100 CG LEU A 7 -1.156 -2.933 4.528 1.00 0.86 C ATOM 101 CD1 LEU A 7 -2.122 -4.123 4.507 1.00 1.31 C ATOM 102 CD2 LEU A 7 -1.862 -1.762 5.214 1.00 0.88 C ATOM 0 H LEU A 7 1.175 -0.728 4.154 1.00 0.23 H new ATOM 0 HA LEU A 7 2.243 -3.216 5.213 1.00 0.33 H new ATOM 0 HB2 LEU A 7 0.235 -4.433 5.205 1.00 0.61 H new ATOM 0 HB3 LEU A 7 0.041 -3.089 6.313 1.00 0.61 H new ATOM 0 HG LEU A 7 -0.875 -2.622 3.522 1.00 0.86 H new ATOM 0 HD11 LEU A 7 -3.039 -3.838 3.992 1.00 1.31 H new ATOM 0 HD12 LEU A 7 -1.657 -4.960 3.985 1.00 1.31 H new ATOM 0 HD13 LEU A 7 -2.357 -4.419 5.529 1.00 1.31 H new ATOM 0 HD21 LEU A 7 -2.766 -1.507 4.661 1.00 0.88 H new ATOM 0 HD22 LEU A 7 -2.128 -2.044 6.233 1.00 0.88 H new ATOM 0 HD23 LEU A 7 -1.196 -0.899 5.238 1.00 0.88 H new ATOM 114 N ARG A 8 1.181 -4.044 2.673 1.00 0.80 N ATOM 115 CA ARG A 8 1.295 -4.419 1.269 1.00 1.12 C ATOM 116 C ARG A 8 1.011 -3.252 0.319 1.00 0.84 C ATOM 117 O ARG A 8 -0.024 -2.604 0.452 1.00 0.79 O ATOM 118 CB ARG A 8 0.346 -5.591 0.967 1.00 1.70 C ATOM 119 CG ARG A 8 -1.125 -5.298 1.337 1.00 2.05 C ATOM 120 CD ARG A 8 -2.076 -5.047 0.156 1.00 2.87 C ATOM 121 NE ARG A 8 -2.087 -6.131 -0.838 1.00 1.41 N ATOM 122 CZ ARG A 8 -2.463 -7.400 -0.638 1.00 1.40 C ATOM 123 NH1 ARG A 8 -2.984 -7.776 0.530 1.00 2.25 N ATOM 124 NH2 ARG A 8 -2.313 -8.298 -1.613 1.00 2.61 N ATOM 0 H ARG A 8 0.726 -4.762 3.237 1.00 0.80 H new ATOM 0 HA ARG A 8 2.328 -4.721 1.097 1.00 1.12 H new ATOM 0 HB2 ARG A 8 0.405 -5.833 -0.094 1.00 1.70 H new ATOM 0 HB3 ARG A 8 0.682 -6.472 1.514 1.00 1.70 H new ATOM 0 HG2 ARG A 8 -1.509 -6.139 1.915 1.00 2.05 H new ATOM 0 HG3 ARG A 8 -1.149 -4.425 1.989 1.00 2.05 H new ATOM 0 HD2 ARG A 8 -3.087 -4.908 0.539 1.00 2.87 H new ATOM 0 HD3 ARG A 8 -1.791 -4.118 -0.337 1.00 2.87 H new ATOM 0 HE ARG A 8 -1.775 -5.890 -1.779 1.00 1.41 H new ATOM 0 HH11 ARG A 8 -3.099 -7.095 1.280 1.00 2.25 H new ATOM 0 HH12 ARG A 8 -3.268 -8.745 0.673 1.00 2.25 H new ATOM 0 HH21 ARG A 8 -1.913 -8.017 -2.508 1.00 2.61 H new ATOM 0 HH22 ARG A 8 -2.599 -9.266 -1.463 1.00 2.61 H new ATOM 138 N PRO A 9 1.860 -3.032 -0.696 1.00 0.73 N ATOM 139 CA PRO A 9 1.686 -1.926 -1.617 1.00 0.68 C ATOM 140 C PRO A 9 0.492 -2.076 -2.546 1.00 1.17 C ATOM 141 O PRO A 9 0.111 -1.100 -3.183 1.00 3.08 O ATOM 142 CB PRO A 9 2.994 -1.799 -2.397 1.00 0.72 C ATOM 143 CG PRO A 9 3.652 -3.166 -2.266 1.00 0.73 C ATOM 144 CD PRO A 9 3.099 -3.741 -0.960 1.00 0.87 C ATOM 0 HA PRO A 9 1.464 -1.021 -1.052 1.00 0.68 H new ATOM 0 HB2 PRO A 9 2.810 -1.546 -3.441 1.00 0.72 H new ATOM 0 HB3 PRO A 9 3.627 -1.013 -1.985 1.00 0.72 H new ATOM 0 HG2 PRO A 9 3.408 -3.805 -3.114 1.00 0.73 H new ATOM 0 HG3 PRO A 9 4.738 -3.081 -2.232 1.00 0.73 H new ATOM 0 HD2 PRO A 9 2.922 -4.813 -1.051 1.00 0.87 H new ATOM 0 HD3 PRO A 9 3.808 -3.603 -0.143 1.00 0.87 H new ATOM 152 N GLY A 10 -0.117 -3.261 -2.628 1.00 0.77 N ATOM 153 CA GLY A 10 -1.295 -3.461 -3.456 1.00 0.86 C ATOM 154 C GLY A 10 -2.537 -3.021 -2.694 1.00 1.02 C ATOM 155 O GLY A 10 -3.374 -3.858 -2.370 1.00 1.22 O ATOM 0 H GLY A 10 0.192 -4.095 -2.128 1.00 0.77 H new ATOM 0 HA2 GLY A 10 -1.203 -2.891 -4.381 1.00 0.86 H new ATOM 0 HA3 GLY A 10 -1.381 -4.511 -3.736 1.00 0.86 H new HETATM 159 N NH2 A 11 -2.644 -1.733 -2.366 1.00 1.07 N TER 162 NH2 A 11