USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 63 hydrogens (0 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 Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.259 K(o=-0.26,f=-9.7!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.034 -0.844 -0.008 1.00 75.12 N ATOM 70 CA LYS A 5 2.093 -1.933 -0.976 1.00 72.10 C ATOM 71 C LYS A 5 1.948 -1.404 -2.399 1.00 74.44 C ATOM 72 O LYS A 5 0.954 -0.759 -2.734 1.00 70.45 O ATOM 73 CB LYS A 5 0.995 -2.960 -0.687 1.00 41.45 C ATOM 74 CG LYS A 5 0.910 -3.364 0.774 1.00 35.11 C ATOM 75 CD LYS A 5 0.022 -4.583 0.964 1.00 2.23 C ATOM 76 CE LYS A 5 0.702 -5.850 0.468 1.00 55.24 C ATOM 77 NZ LYS A 5 0.102 -7.073 1.069 1.00 32.01 N ATOM 0 HA LYS A 5 3.066 -2.416 -0.884 1.00 72.10 H new ATOM 0 HB2 LYS A 5 0.034 -2.550 -0.998 1.00 41.45 H new ATOM 0 HB3 LYS A 5 1.173 -3.849 -1.292 1.00 41.45 H new ATOM 0 HG2 LYS A 5 1.910 -3.578 1.152 1.00 35.11 H new ATOM 0 HG3 LYS A 5 0.519 -2.533 1.360 1.00 35.11 H new ATOM 0 HD2 LYS A 5 -0.227 -4.692 2.019 1.00 2.23 H new ATOM 0 HD3 LYS A 5 -0.916 -4.438 0.428 1.00 2.23 H new ATOM 0 HE2 LYS A 5 0.624 -5.903 -0.618 1.00 55.24 H new ATOM 0 HE3 LYS A 5 1.764 -5.810 0.709 1.00 55.24 H new ATOM 0 HZ1 LYS A 5 0.593 -7.915 0.706 1.00 32.01 H new ATOM 0 HZ2 LYS A 5 0.199 -7.035 2.104 1.00 32.01 H new ATOM 0 HZ3 LYS A 5 -0.906 -7.125 0.818 1.00 32.01 H new ATOM 91 N VAL A 6 2.944 -1.683 -3.234 1.00 2.11 N ATOM 92 CA VAL A 6 2.926 -1.238 -4.622 1.00 51.41 C ATOM 93 C VAL A 6 2.119 -2.192 -5.495 1.00 13.01 C ATOM 94 O VAL A 6 2.381 -3.395 -5.525 1.00 42.53 O ATOM 95 CB VAL A 6 4.352 -1.119 -5.192 1.00 72.55 C ATOM 96 CG1 VAL A 6 5.085 -2.447 -5.076 1.00 61.04 C ATOM 97 CG2 VAL A 6 4.309 -0.649 -6.638 1.00 45.05 C ATOM 0 H VAL A 6 3.774 -2.215 -2.973 1.00 2.11 H new ATOM 0 HA VAL A 6 2.455 -0.255 -4.633 1.00 51.41 H new ATOM 0 HB VAL A 6 4.898 -0.378 -4.609 1.00 72.55 H new ATOM 0 HG11 VAL A 6 6.091 -2.344 -5.484 1.00 61.04 H new ATOM 0 HG12 VAL A 6 5.146 -2.738 -4.027 1.00 61.04 H new ATOM 0 HG13 VAL A 6 4.544 -3.211 -5.634 1.00 61.04 H new ATOM 0 HG21 VAL A 6 5.325 -0.570 -7.025 1.00 45.05 H new ATOM 0 HG22 VAL A 6 3.747 -1.365 -7.237 1.00 45.05 H new ATOM 0 HG23 VAL A 6 3.825 0.326 -6.689 1.00 45.05 H new ATOM 107 N TYR A 7 1.136 -1.648 -6.204 1.00 32.22 N ATOM 108 CA TYR A 7 0.288 -2.452 -7.077 1.00 10.44 C ATOM 109 C TYR A 7 0.764 -2.371 -8.524 1.00 25.13 C ATOM 110 O TYR A 7 1.492 -1.458 -8.915 1.00 72.01 O ATOM 111 CB TYR A 7 -1.166 -1.986 -6.980 1.00 42.11 C ATOM 112 CG TYR A 7 -1.944 -2.657 -5.871 1.00 10.44 C ATOM 113 CD1 TYR A 7 -1.992 -4.041 -5.767 1.00 62.23 C ATOM 114 CD2 TYR A 7 -2.631 -1.905 -4.925 1.00 21.00 C ATOM 115 CE1 TYR A 7 -2.702 -4.658 -4.756 1.00 12.12 C ATOM 116 CE2 TYR A 7 -3.343 -2.513 -3.909 1.00 63.21 C ATOM 117 CZ TYR A 7 -3.376 -3.890 -3.829 1.00 42.21 C ATOM 118 OH TYR A 7 -4.083 -4.500 -2.819 1.00 74.31 O ATOM 0 H TYR A 7 0.907 -0.654 -6.191 1.00 32.22 H new ATOM 0 HA TYR A 7 0.353 -3.490 -6.750 1.00 10.44 H new ATOM 0 HB2 TYR A 7 -1.183 -0.907 -6.823 1.00 42.11 H new ATOM 0 HB3 TYR A 7 -1.665 -2.178 -7.930 1.00 42.11 H new ATOM 0 HD1 TYR A 7 -1.465 -4.646 -6.490 1.00 62.23 H new ATOM 0 HD2 TYR A 7 -2.608 -0.827 -4.985 1.00 21.00 H new ATOM 0 HE1 TYR A 7 -2.730 -5.736 -4.691 1.00 12.12 H new ATOM 0 HE2 TYR A 7 -3.871 -1.914 -3.182 1.00 63.21 H new ATOM 0 HH TYR A 7 -4.498 -3.817 -2.252 1.00 74.31 H new ATOM 128 N PRO A 8 0.345 -3.350 -9.339 1.00 14.00 N ATOM 129 CA PRO A 8 0.714 -3.413 -10.756 1.00 44.01 C ATOM 130 C PRO A 8 0.053 -2.311 -11.577 1.00 70.53 C ATOM 131 O PRO A 8 0.498 -1.994 -12.679 1.00 42.42 O ATOM 132 CB PRO A 8 0.203 -4.787 -11.195 1.00 64.42 C ATOM 133 CG PRO A 8 -0.907 -5.098 -10.252 1.00 11.20 C ATOM 134 CD PRO A 8 -0.524 -4.470 -8.940 1.00 61.33 C ATOM 0 HA PRO A 8 1.785 -3.274 -10.905 1.00 44.01 H new ATOM 0 HB2 PRO A 8 -0.148 -4.768 -12.227 1.00 64.42 H new ATOM 0 HB3 PRO A 8 0.991 -5.538 -11.140 1.00 64.42 H new ATOM 0 HG2 PRO A 8 -1.852 -4.696 -10.616 1.00 11.20 H new ATOM 0 HG3 PRO A 8 -1.039 -6.175 -10.146 1.00 11.20 H new ATOM 0 HD2 PRO A 8 -1.399 -4.124 -8.390 1.00 61.33 H new ATOM 0 HD3 PRO A 8 -0.000 -5.175 -8.295 1.00 61.33 H new ATOM 142 N ASN A 9 -1.012 -1.732 -11.033 1.00 32.22 N ATOM 143 CA ASN A 9 -1.735 -0.666 -11.716 1.00 11.40 C ATOM 144 C ASN A 9 -0.904 0.613 -11.760 1.00 50.13 C ATOM 145 O ASN A 9 -1.153 1.500 -12.576 1.00 63.53 O ATOM 146 CB ASN A 9 -3.069 -0.396 -11.017 1.00 31.22 C ATOM 147 CG ASN A 9 -2.888 0.237 -9.651 1.00 13.41 C ATOM 148 OD1 ASN A 9 -1.861 0.051 -8.999 1.00 30.53 O ATOM 149 ND2 ASN A 9 -3.889 0.992 -9.212 1.00 31.33 N ATOM 0 H ASN A 9 -1.394 -1.983 -10.121 1.00 32.22 H new ATOM 0 HA ASN A 9 -1.927 -0.989 -12.739 1.00 11.40 H new ATOM 0 HB2 ASN A 9 -3.677 0.260 -11.641 1.00 31.22 H new ATOM 0 HB3 ASN A 9 -3.617 -1.332 -10.911 1.00 31.22 H new ATOM 0 HD21 ASN A 9 -3.824 1.445 -8.300 1.00 31.33 H new ATOM 0 HD22 ASN A 9 -4.722 1.119 -9.787 1.00 31.33 H new ATOM 156 N GLY A 10 0.085 0.700 -10.876 1.00 45.43 N ATOM 157 CA GLY A 10 0.939 1.874 -10.831 1.00 74.55 C ATOM 158 C GLY A 10 0.642 2.761 -9.639 1.00 21.22 C ATOM 159 O GLY A 10 1.199 3.852 -9.515 1.00 34.35 O ATOM 0 H GLY A 10 0.311 -0.021 -10.190 1.00 45.43 H new ATOM 0 HA2 GLY A 10 1.982 1.560 -10.795 1.00 74.55 H new ATOM 0 HA3 GLY A 10 0.811 2.448 -11.748 1.00 74.55 H new ATOM 163 N SER A 11 -0.239 2.293 -8.760 1.00 5.32 N ATOM 164 CA SER A 11 -0.613 3.055 -7.574 1.00 25.33 C ATOM 165 C SER A 11 -0.229 2.303 -6.303 1.00 4.45 C ATOM 166 O SER A 11 0.216 1.156 -6.357 1.00 3.51 O ATOM 167 CB SER A 11 -2.116 3.339 -7.577 1.00 42.03 C ATOM 168 OG SER A 11 -2.420 4.487 -6.804 1.00 45.00 O ATOM 0 H SER A 11 -0.707 1.391 -8.847 1.00 5.32 H new ATOM 0 HA SER A 11 -0.072 4.001 -7.594 1.00 25.33 H new ATOM 0 HB2 SER A 11 -2.460 3.485 -8.601 1.00 42.03 H new ATOM 0 HB3 SER A 11 -2.653 2.477 -7.180 1.00 42.03 H new ATOM 0 HG SER A 11 -3.386 4.648 -6.823 1.00 45.00 H new ATOM 174 N ILE A 12 -0.404 2.958 -5.160 1.00 0.51 N ATOM 175 CA ILE A 12 -0.077 2.353 -3.875 1.00 13.01 C ATOM 176 C ILE A 12 -1.340 2.020 -3.087 1.00 61.45 C ATOM 177 O ILE A 12 -2.388 2.635 -3.285 1.00 64.31 O ATOM 178 CB ILE A 12 0.814 3.279 -3.026 1.00 53.44 C ATOM 179 CG1 ILE A 12 0.178 4.666 -2.907 1.00 71.03 C ATOM 180 CG2 ILE A 12 2.205 3.379 -3.635 1.00 13.05 C ATOM 181 CD1 ILE A 12 0.986 5.631 -2.068 1.00 55.00 C ATOM 0 H ILE A 12 -0.770 3.908 -5.098 1.00 0.51 H new ATOM 0 HA ILE A 12 0.469 1.434 -4.089 1.00 13.01 H new ATOM 0 HB ILE A 12 0.906 2.855 -2.026 1.00 53.44 H new ATOM 0 HG12 ILE A 12 0.049 5.085 -3.905 1.00 71.03 H new ATOM 0 HG13 ILE A 12 -0.817 4.565 -2.473 1.00 71.03 H new ATOM 0 HG21 ILE A 12 2.823 4.037 -3.024 1.00 13.05 H new ATOM 0 HG22 ILE A 12 2.657 2.388 -3.673 1.00 13.05 H new ATOM 0 HG23 ILE A 12 2.132 3.784 -4.644 1.00 13.05 H new ATOM 0 HD11 ILE A 12 0.476 6.593 -2.027 1.00 55.00 H new ATOM 0 HD12 ILE A 12 1.093 5.234 -1.059 1.00 55.00 H new ATOM 0 HD13 ILE A 12 1.972 5.762 -2.513 1.00 55.00 H new