USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 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+ 166:sc= -0.0154 (180deg=-0.218) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 1.522 -0.286 0.245 1.00 43.24 N ATOM 70 CA LYS A 5 1.540 -1.433 -0.655 1.00 24.45 C ATOM 71 C LYS A 5 1.448 -0.986 -2.110 1.00 11.21 C ATOM 72 O LYS A 5 0.546 -0.235 -2.483 1.00 25.52 O ATOM 73 CB LYS A 5 0.386 -2.382 -0.328 1.00 35.33 C ATOM 74 CG LYS A 5 0.450 -2.958 1.077 1.00 2.45 C ATOM 75 CD LYS A 5 1.459 -4.090 1.170 1.00 55.40 C ATOM 76 CE LYS A 5 1.456 -4.726 2.552 1.00 71.51 C ATOM 77 NZ LYS A 5 0.166 -5.410 2.844 1.00 33.24 N ATOM 0 HA LYS A 5 2.485 -1.958 -0.514 1.00 24.45 H new ATOM 0 HB2 LYS A 5 -0.557 -1.849 -0.450 1.00 35.33 H new ATOM 0 HB3 LYS A 5 0.385 -3.201 -1.047 1.00 35.33 H new ATOM 0 HG2 LYS A 5 0.719 -2.171 1.782 1.00 2.45 H new ATOM 0 HG3 LYS A 5 -0.535 -3.323 1.367 1.00 2.45 H new ATOM 0 HD2 LYS A 5 1.229 -4.846 0.420 1.00 55.40 H new ATOM 0 HD3 LYS A 5 2.456 -3.710 0.945 1.00 55.40 H new ATOM 0 HE2 LYS A 5 2.272 -5.445 2.623 1.00 71.51 H new ATOM 0 HE3 LYS A 5 1.639 -3.960 3.305 1.00 71.51 H new ATOM 0 HZ1 LYS A 5 0.279 -6.024 3.676 1.00 33.24 H new ATOM 0 HZ2 LYS A 5 -0.568 -4.699 3.036 1.00 33.24 H new ATOM 0 HZ3 LYS A 5 -0.115 -5.986 2.025 1.00 33.24 H new ATOM 91 N VAL A 6 2.386 -1.452 -2.929 1.00 31.41 N ATOM 92 CA VAL A 6 2.408 -1.102 -4.343 1.00 64.44 C ATOM 93 C VAL A 6 1.678 -2.148 -5.180 1.00 10.31 C ATOM 94 O VAL A 6 1.921 -3.347 -5.044 1.00 71.04 O ATOM 95 CB VAL A 6 3.851 -0.960 -4.865 1.00 2.14 C ATOM 96 CG1 VAL A 6 4.612 -2.265 -4.691 1.00 63.50 C ATOM 97 CG2 VAL A 6 3.851 -0.523 -6.321 1.00 63.22 C ATOM 0 H VAL A 6 3.140 -2.073 -2.637 1.00 31.41 H new ATOM 0 HA VAL A 6 1.899 -0.143 -4.439 1.00 64.44 H new ATOM 0 HB VAL A 6 4.356 -0.192 -4.280 1.00 2.14 H new ATOM 0 HG11 VAL A 6 5.629 -2.146 -5.065 1.00 63.50 H new ATOM 0 HG12 VAL A 6 4.643 -2.530 -3.634 1.00 63.50 H new ATOM 0 HG13 VAL A 6 4.111 -3.056 -5.249 1.00 63.50 H new ATOM 0 HG21 VAL A 6 4.878 -0.428 -6.672 1.00 63.22 H new ATOM 0 HG22 VAL A 6 3.329 -1.266 -6.924 1.00 63.22 H new ATOM 0 HG23 VAL A 6 3.346 0.439 -6.412 1.00 63.22 H new ATOM 107 N TYR A 7 0.784 -1.684 -6.046 1.00 72.22 N ATOM 108 CA TYR A 7 0.016 -2.579 -6.904 1.00 21.12 C ATOM 109 C TYR A 7 0.622 -2.646 -8.303 1.00 42.30 C ATOM 110 O TYR A 7 1.384 -1.773 -8.719 1.00 3.23 O ATOM 111 CB TYR A 7 -1.439 -2.116 -6.988 1.00 51.12 C ATOM 112 CG TYR A 7 -2.316 -2.674 -5.890 1.00 51.32 C ATOM 113 CD1 TYR A 7 -2.377 -4.041 -5.649 1.00 1.33 C ATOM 114 CD2 TYR A 7 -3.085 -1.834 -5.093 1.00 51.44 C ATOM 115 CE1 TYR A 7 -3.177 -4.554 -4.647 1.00 63.51 C ATOM 116 CE2 TYR A 7 -3.887 -2.339 -4.089 1.00 41.41 C ATOM 117 CZ TYR A 7 -3.930 -3.699 -3.870 1.00 22.14 C ATOM 118 OH TYR A 7 -4.729 -4.207 -2.870 1.00 44.33 O ATOM 0 H TYR A 7 0.573 -0.694 -6.173 1.00 72.22 H new ATOM 0 HA TYR A 7 0.048 -3.577 -6.466 1.00 21.12 H new ATOM 0 HB2 TYR A 7 -1.468 -1.027 -6.947 1.00 51.12 H new ATOM 0 HB3 TYR A 7 -1.850 -2.409 -7.954 1.00 51.12 H new ATOM 0 HD1 TYR A 7 -1.789 -4.714 -6.256 1.00 1.33 H new ATOM 0 HD2 TYR A 7 -3.055 -0.768 -5.262 1.00 51.44 H new ATOM 0 HE1 TYR A 7 -3.213 -5.619 -4.473 1.00 63.51 H new ATOM 0 HE2 TYR A 7 -4.477 -1.672 -3.479 1.00 41.41 H new ATOM 0 HH TYR A 7 -5.192 -3.472 -2.416 1.00 44.33 H new ATOM 128 N PRO A 8 0.276 -3.706 -9.047 1.00 34.21 N ATOM 129 CA PRO A 8 0.772 -3.912 -10.410 1.00 73.03 C ATOM 130 C PRO A 8 0.190 -2.906 -11.398 1.00 61.32 C ATOM 131 O PRO A 8 0.740 -2.693 -12.478 1.00 20.12 O ATOM 132 CB PRO A 8 0.299 -5.329 -10.750 1.00 5.11 C ATOM 133 CG PRO A 8 -0.893 -5.547 -9.883 1.00 51.13 C ATOM 134 CD PRO A 8 -0.629 -4.785 -8.615 1.00 22.12 C ATOM 0 HA PRO A 8 1.852 -3.781 -10.474 1.00 73.03 H new ATOM 0 HB2 PRO A 8 0.043 -5.418 -11.806 1.00 5.11 H new ATOM 0 HB3 PRO A 8 1.076 -6.066 -10.547 1.00 5.11 H new ATOM 0 HG2 PRO A 8 -1.800 -5.190 -10.371 1.00 51.13 H new ATOM 0 HG3 PRO A 8 -1.037 -6.608 -9.678 1.00 51.13 H new ATOM 0 HD2 PRO A 8 -1.549 -4.390 -8.185 1.00 22.12 H new ATOM 0 HD3 PRO A 8 -0.168 -5.416 -7.855 1.00 22.12 H new ATOM 142 N ASN A 9 -0.925 -2.291 -11.020 1.00 2.33 N ATOM 143 CA ASN A 9 -1.581 -1.306 -11.873 1.00 43.32 C ATOM 144 C ASN A 9 -0.737 -0.041 -11.993 1.00 23.13 C ATOM 145 O ASN A 9 -0.913 0.751 -12.918 1.00 60.11 O ATOM 146 CB ASN A 9 -2.964 -0.959 -11.317 1.00 4.21 C ATOM 147 CG ASN A 9 -3.821 -0.213 -12.321 1.00 22.43 C ATOM 148 OD1 ASN A 9 -4.071 0.983 -12.172 1.00 52.31 O ATOM 149 ND2 ASN A 9 -4.274 -0.918 -13.351 1.00 41.02 N ATOM 0 H ASN A 9 -1.394 -2.457 -10.129 1.00 2.33 H new ATOM 0 HA ASN A 9 -1.694 -1.741 -12.866 1.00 43.32 H new ATOM 0 HB2 ASN A 9 -3.473 -1.876 -11.019 1.00 4.21 H new ATOM 0 HB3 ASN A 9 -2.850 -0.352 -10.419 1.00 4.21 H new ATOM 0 HD21 ASN A 9 -4.855 -0.470 -14.060 1.00 41.02 H new ATOM 0 HD22 ASN A 9 -4.041 -1.908 -13.434 1.00 41.02 H new ATOM 156 N GLY A 10 0.181 0.143 -11.048 1.00 45.42 N ATOM 157 CA GLY A 10 1.039 1.313 -11.066 1.00 3.30 C ATOM 158 C GLY A 10 0.660 2.327 -10.005 1.00 55.23 C ATOM 159 O GLY A 10 1.215 3.425 -9.959 1.00 70.34 O ATOM 0 H GLY A 10 0.345 -0.497 -10.271 1.00 45.42 H new ATOM 0 HA2 GLY A 10 2.073 1.004 -10.915 1.00 3.30 H new ATOM 0 HA3 GLY A 10 0.987 1.783 -12.048 1.00 3.30 H new ATOM 163 N SER A 11 -0.291 1.961 -9.152 1.00 51.05 N ATOM 164 CA SER A 11 -0.749 2.849 -8.090 1.00 54.32 C ATOM 165 C SER A 11 -0.436 2.261 -6.718 1.00 14.14 C ATOM 166 O SER A 11 -0.056 1.096 -6.602 1.00 60.21 O ATOM 167 CB SER A 11 -2.253 3.099 -8.219 1.00 60.42 C ATOM 168 OG SER A 11 -2.614 4.344 -7.647 1.00 62.41 O ATOM 0 H SER A 11 -0.760 1.055 -9.176 1.00 51.05 H new ATOM 0 HA SER A 11 -0.220 3.797 -8.189 1.00 54.32 H new ATOM 0 HB2 SER A 11 -2.539 3.082 -9.271 1.00 60.42 H new ATOM 0 HB3 SER A 11 -2.802 2.296 -7.727 1.00 60.42 H new ATOM 0 HG SER A 11 -3.580 4.481 -7.744 1.00 62.41 H new ATOM 174 N ILE A 12 -0.599 3.077 -5.682 1.00 3.11 N ATOM 175 CA ILE A 12 -0.334 2.639 -4.316 1.00 64.43 C ATOM 176 C ILE A 12 -1.609 2.643 -3.482 1.00 32.23 C ATOM 177 O ILE A 12 -2.503 3.461 -3.698 1.00 3.25 O ATOM 178 CB ILE A 12 0.717 3.532 -3.632 1.00 1.42 C ATOM 179 CG1 ILE A 12 0.326 5.006 -3.759 1.00 24.44 C ATOM 180 CG2 ILE A 12 2.092 3.290 -4.236 1.00 61.20 C ATOM 181 CD1 ILE A 12 1.255 5.944 -3.019 1.00 74.44 C ATOM 0 H ILE A 12 -0.913 4.044 -5.762 1.00 3.11 H new ATOM 0 HA ILE A 12 0.053 1.622 -4.380 1.00 64.43 H new ATOM 0 HB ILE A 12 0.756 3.275 -2.573 1.00 1.42 H new ATOM 0 HG12 ILE A 12 0.311 5.280 -4.814 1.00 24.44 H new ATOM 0 HG13 ILE A 12 -0.688 5.138 -3.381 1.00 24.44 H new ATOM 0 HG21 ILE A 12 2.824 3.929 -3.742 1.00 61.20 H new ATOM 0 HG22 ILE A 12 2.371 2.245 -4.099 1.00 61.20 H new ATOM 0 HG23 ILE A 12 2.068 3.522 -5.301 1.00 61.20 H new ATOM 0 HD11 ILE A 12 0.917 6.972 -3.153 1.00 74.44 H new ATOM 0 HD12 ILE A 12 1.252 5.697 -1.957 1.00 74.44 H new ATOM 0 HD13 ILE A 12 2.266 5.840 -3.413 1.00 74.44 H new