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= -0.0768 X(o=-0.077,f=-0.077) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 1.990 -1.092 -0.152 1.00 2.41 N ATOM 70 CA LYS A 5 1.855 -2.112 -1.184 1.00 51.12 C ATOM 71 C LYS A 5 1.711 -1.475 -2.563 1.00 1.10 C ATOM 72 O LYS A 5 0.845 -0.628 -2.779 1.00 54.13 O ATOM 73 CB LYS A 5 0.645 -3.003 -0.894 1.00 73.14 C ATOM 74 CG LYS A 5 0.570 -4.234 -1.779 1.00 71.45 C ATOM 75 CD LYS A 5 -0.714 -5.012 -1.545 1.00 73.41 C ATOM 76 CE LYS A 5 -0.550 -6.037 -0.433 1.00 21.43 C ATOM 77 NZ LYS A 5 -1.626 -7.065 -0.462 1.00 70.44 N ATOM 0 HA LYS A 5 2.758 -2.722 -1.177 1.00 51.12 H new ATOM 0 HB2 LYS A 5 0.678 -3.317 0.149 1.00 73.14 H new ATOM 0 HB3 LYS A 5 -0.266 -2.418 -1.022 1.00 73.14 H new ATOM 0 HG2 LYS A 5 0.630 -3.935 -2.825 1.00 71.45 H new ATOM 0 HG3 LYS A 5 1.427 -4.878 -1.582 1.00 71.45 H new ATOM 0 HD2 LYS A 5 -1.518 -4.321 -1.289 1.00 73.41 H new ATOM 0 HD3 LYS A 5 -1.008 -5.516 -2.466 1.00 73.41 H new ATOM 0 HE2 LYS A 5 0.420 -6.524 -0.529 1.00 21.43 H new ATOM 0 HE3 LYS A 5 -0.558 -5.530 0.532 1.00 21.43 H new ATOM 0 HZ1 LYS A 5 -1.478 -7.744 0.311 1.00 70.44 H new ATOM 0 HZ2 LYS A 5 -2.551 -6.603 -0.345 1.00 70.44 H new ATOM 0 HZ3 LYS A 5 -1.602 -7.567 -1.373 1.00 70.44 H new ATOM 91 N VAL A 6 2.565 -1.890 -3.494 1.00 1.33 N ATOM 92 CA VAL A 6 2.531 -1.362 -4.852 1.00 4.23 C ATOM 93 C VAL A 6 1.709 -2.258 -5.770 1.00 63.21 C ATOM 94 O VAL A 6 1.891 -3.475 -5.793 1.00 21.43 O ATOM 95 CB VAL A 6 3.951 -1.215 -5.432 1.00 41.23 C ATOM 96 CG1 VAL A 6 3.906 -0.524 -6.786 1.00 61.13 C ATOM 97 CG2 VAL A 6 4.846 -0.454 -4.466 1.00 41.21 C ATOM 0 H VAL A 6 3.289 -2.590 -3.332 1.00 1.33 H new ATOM 0 HA VAL A 6 2.065 -0.378 -4.798 1.00 4.23 H new ATOM 0 HB VAL A 6 4.371 -2.211 -5.572 1.00 41.23 H new ATOM 0 HG11 VAL A 6 4.918 -0.429 -7.180 1.00 61.13 H new ATOM 0 HG12 VAL A 6 3.302 -1.114 -7.476 1.00 61.13 H new ATOM 0 HG13 VAL A 6 3.466 0.467 -6.674 1.00 61.13 H new ATOM 0 HG21 VAL A 6 5.845 -0.360 -4.892 1.00 41.21 H new ATOM 0 HG22 VAL A 6 4.431 0.539 -4.291 1.00 41.21 H new ATOM 0 HG23 VAL A 6 4.904 -0.995 -3.521 1.00 41.21 H new ATOM 107 N TYR A 7 0.804 -1.649 -6.526 1.00 52.25 N ATOM 108 CA TYR A 7 -0.049 -2.392 -7.446 1.00 71.31 C ATOM 109 C TYR A 7 0.485 -2.310 -8.873 1.00 11.43 C ATOM 110 O TYR A 7 1.273 -1.427 -9.218 1.00 31.31 O ATOM 111 CB TYR A 7 -1.481 -1.855 -7.395 1.00 32.42 C ATOM 112 CG TYR A 7 -2.344 -2.531 -6.352 1.00 43.45 C ATOM 113 CD1 TYR A 7 -1.925 -2.622 -5.030 1.00 34.23 C ATOM 114 CD2 TYR A 7 -3.575 -3.077 -6.689 1.00 74.21 C ATOM 115 CE1 TYR A 7 -2.710 -3.239 -4.074 1.00 22.20 C ATOM 116 CE2 TYR A 7 -4.367 -3.695 -5.740 1.00 0.04 C ATOM 117 CZ TYR A 7 -3.929 -3.774 -4.434 1.00 13.53 C ATOM 118 OH TYR A 7 -4.714 -4.388 -3.485 1.00 62.34 O ATOM 0 H TYR A 7 0.641 -0.642 -6.520 1.00 52.25 H new ATOM 0 HA TYR A 7 -0.048 -3.437 -7.136 1.00 71.31 H new ATOM 0 HB2 TYR A 7 -1.452 -0.784 -7.192 1.00 32.42 H new ATOM 0 HB3 TYR A 7 -1.943 -1.981 -8.374 1.00 32.42 H new ATOM 0 HD1 TYR A 7 -0.971 -2.204 -4.745 1.00 34.23 H new ATOM 0 HD2 TYR A 7 -3.920 -3.018 -7.711 1.00 74.21 H new ATOM 0 HE1 TYR A 7 -2.370 -3.302 -3.051 1.00 22.20 H new ATOM 0 HE2 TYR A 7 -5.323 -4.113 -6.019 1.00 0.04 H new ATOM 0 HH TYR A 7 -5.540 -4.710 -3.902 1.00 62.34 H new ATOM 128 N PRO A 8 0.047 -3.249 -9.724 1.00 31.42 N ATOM 129 CA PRO A 8 0.467 -3.305 -11.127 1.00 14.01 C ATOM 130 C PRO A 8 -0.106 -2.156 -11.949 1.00 0.32 C ATOM 131 O PRO A 8 0.409 -1.826 -13.016 1.00 60.11 O ATOM 132 CB PRO A 8 -0.097 -4.643 -11.613 1.00 0.22 C ATOM 133 CG PRO A 8 -1.257 -4.913 -10.718 1.00 21.04 C ATOM 134 CD PRO A 8 -0.892 -4.330 -9.380 1.00 61.23 C ATOM 0 HA PRO A 8 1.548 -3.219 -11.233 1.00 14.01 H new ATOM 0 HB2 PRO A 8 -0.407 -4.586 -12.656 1.00 0.22 H new ATOM 0 HB3 PRO A 8 0.649 -5.435 -11.545 1.00 0.22 H new ATOM 0 HG2 PRO A 8 -2.166 -4.455 -11.108 1.00 21.04 H new ATOM 0 HG3 PRO A 8 -1.448 -5.983 -10.638 1.00 21.04 H new ATOM 0 HD2 PRO A 8 -1.768 -3.949 -8.855 1.00 61.23 H new ATOM 0 HD3 PRO A 8 -0.429 -5.073 -8.731 1.00 61.23 H new ATOM 142 N ASN A 9 -1.175 -1.548 -11.444 1.00 33.31 N ATOM 143 CA ASN A 9 -1.818 -0.435 -12.133 1.00 3.52 C ATOM 144 C ASN A 9 -0.915 0.795 -12.138 1.00 54.14 C ATOM 145 O ASN A 9 -1.092 1.705 -12.947 1.00 71.24 O ATOM 146 CB ASN A 9 -3.153 -0.098 -11.467 1.00 2.25 C ATOM 147 CG ASN A 9 -3.846 1.081 -12.122 1.00 45.11 C ATOM 148 OD1 ASN A 9 -4.038 1.105 -13.337 1.00 41.05 O ATOM 149 ND2 ASN A 9 -4.223 2.067 -11.316 1.00 40.21 N ATOM 0 H ASN A 9 -1.614 -1.807 -10.561 1.00 33.31 H new ATOM 0 HA ASN A 9 -2.000 -0.735 -13.165 1.00 3.52 H new ATOM 0 HB2 ASN A 9 -3.807 -0.969 -11.509 1.00 2.25 H new ATOM 0 HB3 ASN A 9 -2.984 0.123 -10.413 1.00 2.25 H new ATOM 0 HD21 ASN A 9 -4.693 2.887 -11.699 1.00 40.21 H new ATOM 0 HD22 ASN A 9 -4.043 2.004 -10.314 1.00 40.21 H new ATOM 156 N GLY A 10 0.055 0.816 -11.228 1.00 74.43 N ATOM 157 CA GLY A 10 0.971 1.938 -11.145 1.00 51.22 C ATOM 158 C GLY A 10 0.693 2.826 -9.949 1.00 23.44 C ATOM 159 O GLY A 10 1.307 3.882 -9.796 1.00 10.43 O ATOM 0 H GLY A 10 0.222 0.075 -10.547 1.00 74.43 H new ATOM 0 HA2 GLY A 10 1.993 1.565 -11.087 1.00 51.22 H new ATOM 0 HA3 GLY A 10 0.899 2.530 -12.058 1.00 51.22 H new ATOM 163 N SER A 11 -0.234 2.398 -9.099 1.00 15.11 N ATOM 164 CA SER A 11 -0.597 3.164 -7.912 1.00 43.52 C ATOM 165 C SER A 11 -0.218 2.410 -6.642 1.00 24.34 C ATOM 166 O SER A 11 0.097 1.220 -6.684 1.00 64.24 O ATOM 167 CB SER A 11 -2.096 3.467 -7.912 1.00 25.45 C ATOM 168 OG SER A 11 -2.370 4.688 -7.247 1.00 21.45 O ATOM 0 H SER A 11 -0.748 1.524 -9.210 1.00 15.11 H new ATOM 0 HA SER A 11 -0.045 4.104 -7.934 1.00 43.52 H new ATOM 0 HB2 SER A 11 -2.460 3.519 -8.938 1.00 25.45 H new ATOM 0 HB3 SER A 11 -2.634 2.655 -7.424 1.00 25.45 H new ATOM 0 HG SER A 11 -3.335 4.860 -7.262 1.00 21.45 H new ATOM 174 N ILE A 12 -0.251 3.110 -5.512 1.00 45.14 N ATOM 175 CA ILE A 12 0.087 2.506 -4.230 1.00 4.01 C ATOM 176 C ILE A 12 -1.107 2.522 -3.283 1.00 34.32 C ATOM 177 O ILE A 12 -1.911 3.454 -3.296 1.00 33.45 O ATOM 178 CB ILE A 12 1.268 3.234 -3.559 1.00 60.40 C ATOM 179 CG1 ILE A 12 2.445 3.344 -4.530 1.00 51.15 C ATOM 180 CG2 ILE A 12 1.688 2.505 -2.291 1.00 71.15 C ATOM 181 CD1 ILE A 12 2.411 4.594 -5.382 1.00 53.03 C ATOM 0 H ILE A 12 -0.508 4.096 -5.459 1.00 45.14 H new ATOM 0 HA ILE A 12 0.373 1.474 -4.433 1.00 4.01 H new ATOM 0 HB ILE A 12 0.949 4.240 -3.288 1.00 60.40 H new ATOM 0 HG12 ILE A 12 3.376 3.326 -3.963 1.00 51.15 H new ATOM 0 HG13 ILE A 12 2.451 2.470 -5.181 1.00 51.15 H new ATOM 0 HG21 ILE A 12 2.523 3.031 -1.828 1.00 71.15 H new ATOM 0 HG22 ILE A 12 0.850 2.472 -1.595 1.00 71.15 H new ATOM 0 HG23 ILE A 12 1.993 1.488 -2.540 1.00 71.15 H new ATOM 0 HD11 ILE A 12 3.275 4.605 -6.046 1.00 53.03 H new ATOM 0 HD12 ILE A 12 1.497 4.605 -5.976 1.00 53.03 H new ATOM 0 HD13 ILE A 12 2.436 5.474 -4.739 1.00 53.03 H new