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= -0.0553 (180deg=-0.267) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0304 X(o=-0.03,f=-0.03) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.552 0.113 -0.426 1.00 42.45 N ATOM 70 CA LYS A 5 2.916 -0.916 -1.392 1.00 24.31 C ATOM 71 C LYS A 5 2.492 -0.516 -2.801 1.00 23.31 C ATOM 72 O LYS A 5 1.349 -0.118 -3.026 1.00 10.43 O ATOM 73 CB LYS A 5 2.271 -2.251 -1.012 1.00 60.35 C ATOM 74 CG LYS A 5 3.071 -3.463 -1.458 1.00 3.55 C ATOM 75 CD LYS A 5 2.225 -4.725 -1.449 1.00 41.43 C ATOM 76 CE LYS A 5 3.026 -5.936 -1.901 1.00 40.41 C ATOM 77 NZ LYS A 5 4.212 -6.172 -1.032 1.00 5.35 N ATOM 0 HA LYS A 5 4.000 -1.026 -1.377 1.00 24.31 H new ATOM 0 HB2 LYS A 5 2.144 -2.288 0.070 1.00 60.35 H new ATOM 0 HB3 LYS A 5 1.275 -2.302 -1.452 1.00 60.35 H new ATOM 0 HG2 LYS A 5 3.461 -3.293 -2.461 1.00 3.55 H new ATOM 0 HG3 LYS A 5 3.930 -3.595 -0.800 1.00 3.55 H new ATOM 0 HD2 LYS A 5 1.838 -4.898 -0.445 1.00 41.43 H new ATOM 0 HD3 LYS A 5 1.364 -4.592 -2.104 1.00 41.43 H new ATOM 0 HE2 LYS A 5 2.387 -6.819 -1.891 1.00 40.41 H new ATOM 0 HE3 LYS A 5 3.353 -5.791 -2.931 1.00 40.41 H new ATOM 0 HZ1 LYS A 5 4.594 -7.122 -1.216 1.00 5.35 H new ATOM 0 HZ2 LYS A 5 4.941 -5.460 -1.239 1.00 5.35 H new ATOM 0 HZ3 LYS A 5 3.931 -6.099 -0.033 1.00 5.35 H new ATOM 91 N VAL A 6 3.419 -0.625 -3.747 1.00 65.44 N ATOM 92 CA VAL A 6 3.140 -0.278 -5.135 1.00 54.40 C ATOM 93 C VAL A 6 2.585 -1.474 -5.901 1.00 4.44 C ATOM 94 O VAL A 6 3.161 -2.562 -5.874 1.00 34.13 O ATOM 95 CB VAL A 6 4.404 0.234 -5.850 1.00 53.10 C ATOM 96 CG1 VAL A 6 4.056 0.770 -7.231 1.00 44.54 C ATOM 97 CG2 VAL A 6 5.095 1.301 -5.013 1.00 54.54 C ATOM 0 H VAL A 6 4.370 -0.951 -3.577 1.00 65.44 H new ATOM 0 HA VAL A 6 2.394 0.516 -5.118 1.00 54.40 H new ATOM 0 HB VAL A 6 5.094 -0.601 -5.974 1.00 53.10 H new ATOM 0 HG11 VAL A 6 4.961 1.127 -7.721 1.00 44.54 H new ATOM 0 HG12 VAL A 6 3.610 -0.025 -7.828 1.00 44.54 H new ATOM 0 HG13 VAL A 6 3.347 1.592 -7.134 1.00 44.54 H new ATOM 0 HG21 VAL A 6 5.986 1.651 -5.534 1.00 54.54 H new ATOM 0 HG22 VAL A 6 4.414 2.138 -4.856 1.00 54.54 H new ATOM 0 HG23 VAL A 6 5.380 0.879 -4.049 1.00 54.54 H new ATOM 107 N TYR A 7 1.465 -1.264 -6.583 1.00 42.31 N ATOM 108 CA TYR A 7 0.831 -2.326 -7.356 1.00 2.10 C ATOM 109 C TYR A 7 1.190 -2.212 -8.834 1.00 64.32 C ATOM 110 O TYR A 7 1.613 -1.162 -9.318 1.00 70.53 O ATOM 111 CB TYR A 7 -0.688 -2.273 -7.183 1.00 24.20 C ATOM 112 CG TYR A 7 -1.191 -3.079 -6.007 1.00 33.43 C ATOM 113 CD1 TYR A 7 -0.604 -2.957 -4.753 1.00 11.30 C ATOM 114 CD2 TYR A 7 -2.253 -3.964 -6.148 1.00 53.24 C ATOM 115 CE1 TYR A 7 -1.060 -3.691 -3.676 1.00 70.02 C ATOM 116 CE2 TYR A 7 -2.716 -4.701 -5.076 1.00 74.24 C ATOM 117 CZ TYR A 7 -2.117 -4.562 -3.842 1.00 41.32 C ATOM 118 OH TYR A 7 -2.575 -5.296 -2.772 1.00 53.15 O ATOM 0 H TYR A 7 0.977 -0.369 -6.617 1.00 42.31 H new ATOM 0 HA TYR A 7 1.200 -3.282 -6.984 1.00 2.10 H new ATOM 0 HB2 TYR A 7 -0.995 -1.235 -7.059 1.00 24.20 H new ATOM 0 HB3 TYR A 7 -1.162 -2.639 -8.094 1.00 24.20 H new ATOM 0 HD1 TYR A 7 0.223 -2.276 -4.619 1.00 11.30 H new ATOM 0 HD2 TYR A 7 -2.725 -4.077 -7.113 1.00 53.24 H new ATOM 0 HE1 TYR A 7 -0.592 -3.584 -2.709 1.00 70.02 H new ATOM 0 HE2 TYR A 7 -3.544 -5.383 -5.204 1.00 74.24 H new ATOM 0 HH TYR A 7 -3.324 -5.859 -3.058 1.00 53.15 H new ATOM 128 N PRO A 8 1.017 -3.321 -9.571 1.00 1.51 N ATOM 129 CA PRO A 8 1.315 -3.372 -11.005 1.00 30.04 C ATOM 130 C PRO A 8 0.331 -2.551 -11.832 1.00 3.22 C ATOM 131 O PRO A 8 0.613 -2.193 -12.974 1.00 64.01 O ATOM 132 CB PRO A 8 1.184 -4.859 -11.341 1.00 31.54 C ATOM 133 CG PRO A 8 0.254 -5.400 -10.310 1.00 60.34 C ATOM 134 CD PRO A 8 0.516 -4.607 -9.060 1.00 20.33 C ATOM 0 HA PRO A 8 2.295 -2.953 -11.232 1.00 30.04 H new ATOM 0 HB2 PRO A 8 0.788 -5.004 -12.346 1.00 31.54 H new ATOM 0 HB3 PRO A 8 2.151 -5.360 -11.304 1.00 31.54 H new ATOM 0 HG2 PRO A 8 -0.784 -5.297 -10.628 1.00 60.34 H new ATOM 0 HG3 PRO A 8 0.432 -6.462 -10.143 1.00 60.34 H new ATOM 0 HD2 PRO A 8 -0.390 -4.479 -8.468 1.00 20.33 H new ATOM 0 HD3 PRO A 8 1.248 -5.098 -8.419 1.00 20.33 H new ATOM 142 N ASN A 9 -0.824 -2.255 -11.245 1.00 71.14 N ATOM 143 CA ASN A 9 -1.851 -1.476 -11.928 1.00 43.41 C ATOM 144 C ASN A 9 -1.404 -0.027 -12.107 1.00 62.44 C ATOM 145 O ASN A 9 -1.933 0.697 -12.949 1.00 75.32 O ATOM 146 CB ASN A 9 -3.163 -1.523 -11.143 1.00 53.55 C ATOM 147 CG ASN A 9 -4.292 -0.806 -11.861 1.00 24.31 C ATOM 148 OD1 ASN A 9 -4.809 0.201 -11.377 1.00 11.25 O ATOM 149 ND2 ASN A 9 -4.678 -1.324 -13.021 1.00 44.20 N ATOM 0 H ASN A 9 -1.072 -2.543 -10.298 1.00 71.14 H new ATOM 0 HA ASN A 9 -2.010 -1.914 -12.913 1.00 43.41 H new ATOM 0 HB2 ASN A 9 -3.445 -2.562 -10.974 1.00 53.55 H new ATOM 0 HB3 ASN A 9 -3.013 -1.070 -10.163 1.00 53.55 H new ATOM 0 HD21 ASN A 9 -5.432 -0.886 -13.550 1.00 44.20 H new ATOM 0 HD22 ASN A 9 -4.220 -2.160 -13.384 1.00 44.20 H new ATOM 156 N GLY A 10 -0.424 0.388 -11.310 1.00 33.20 N ATOM 157 CA GLY A 10 0.077 1.746 -11.397 1.00 3.43 C ATOM 158 C GLY A 10 -0.379 2.608 -10.235 1.00 64.24 C ATOM 159 O GLY A 10 -0.134 3.814 -10.215 1.00 33.21 O ATOM 0 H GLY A 10 0.031 -0.193 -10.606 1.00 33.20 H new ATOM 0 HA2 GLY A 10 1.166 1.727 -11.426 1.00 3.43 H new ATOM 0 HA3 GLY A 10 -0.259 2.195 -12.332 1.00 3.43 H new ATOM 163 N SER A 11 -1.043 1.988 -9.266 1.00 13.22 N ATOM 164 CA SER A 11 -1.539 2.707 -8.098 1.00 53.42 C ATOM 165 C SER A 11 -0.877 2.194 -6.823 1.00 51.00 C ATOM 166 O SER A 11 -0.170 1.185 -6.840 1.00 11.32 O ATOM 167 CB SER A 11 -3.058 2.564 -7.992 1.00 32.54 C ATOM 168 OG SER A 11 -3.624 3.647 -7.275 1.00 20.24 O ATOM 0 H SER A 11 -1.250 0.989 -9.266 1.00 13.22 H new ATOM 0 HA SER A 11 -1.289 3.761 -8.217 1.00 53.42 H new ATOM 0 HB2 SER A 11 -3.493 2.518 -8.991 1.00 32.54 H new ATOM 0 HB3 SER A 11 -3.304 1.626 -7.494 1.00 32.54 H new ATOM 0 HG SER A 11 -4.596 3.533 -7.223 1.00 20.24 H new ATOM 174 N ILE A 12 -1.112 2.895 -5.719 1.00 21.44 N ATOM 175 CA ILE A 12 -0.540 2.510 -4.434 1.00 40.52 C ATOM 176 C ILE A 12 -1.630 2.107 -3.446 1.00 40.54 C ATOM 177 O ILE A 12 -2.693 2.725 -3.393 1.00 12.15 O ATOM 178 CB ILE A 12 0.294 3.652 -3.824 1.00 53.24 C ATOM 179 CG1 ILE A 12 1.345 4.136 -4.826 1.00 11.14 C ATOM 180 CG2 ILE A 12 0.955 3.194 -2.533 1.00 53.50 C ATOM 181 CD1 ILE A 12 0.847 5.231 -5.742 1.00 1.45 C ATOM 0 H ILE A 12 -1.694 3.732 -5.688 1.00 21.44 H new ATOM 0 HA ILE A 12 0.111 1.656 -4.621 1.00 40.52 H new ATOM 0 HB ILE A 12 -0.370 4.485 -3.593 1.00 53.24 H new ATOM 0 HG12 ILE A 12 2.216 4.498 -4.280 1.00 11.14 H new ATOM 0 HG13 ILE A 12 1.676 3.291 -5.430 1.00 11.14 H new ATOM 0 HG21 ILE A 12 1.541 4.012 -2.114 1.00 53.50 H new ATOM 0 HG22 ILE A 12 0.189 2.893 -1.819 1.00 53.50 H new ATOM 0 HG23 ILE A 12 1.610 2.348 -2.740 1.00 53.50 H new ATOM 0 HD11 ILE A 12 1.644 5.525 -6.425 1.00 1.45 H new ATOM 0 HD12 ILE A 12 -0.006 4.866 -6.315 1.00 1.45 H new ATOM 0 HD13 ILE A 12 0.543 6.092 -5.147 1.00 1.45 H new