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+ -157:sc= -0.0965 (180deg=-0.47) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.234 K(o=-0.23,f=-1.4) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.524 -0.801 -0.501 1.00 50.41 N ATOM 70 CA LYS A 5 2.593 -1.829 -1.533 1.00 73.22 C ATOM 71 C LYS A 5 2.287 -1.242 -2.908 1.00 12.14 C ATOM 72 O LYS A 5 1.277 -0.562 -3.092 1.00 64.24 O ATOM 73 CB LYS A 5 1.610 -2.961 -1.221 1.00 41.31 C ATOM 74 CG LYS A 5 2.014 -4.298 -1.816 1.00 23.24 C ATOM 75 CD LYS A 5 3.214 -4.889 -1.095 1.00 22.43 C ATOM 76 CE LYS A 5 3.219 -6.409 -1.174 1.00 41.55 C ATOM 77 NZ LYS A 5 2.097 -7.008 -0.400 1.00 63.24 N ATOM 0 HA LYS A 5 3.607 -2.228 -1.545 1.00 73.22 H new ATOM 0 HB2 LYS A 5 1.521 -3.066 -0.140 1.00 41.31 H new ATOM 0 HB3 LYS A 5 0.624 -2.689 -1.597 1.00 41.31 H new ATOM 0 HG2 LYS A 5 1.175 -4.992 -1.758 1.00 23.24 H new ATOM 0 HG3 LYS A 5 2.249 -4.171 -2.873 1.00 23.24 H new ATOM 0 HD2 LYS A 5 4.132 -4.498 -1.533 1.00 22.43 H new ATOM 0 HD3 LYS A 5 3.202 -4.578 -0.050 1.00 22.43 H new ATOM 0 HE2 LYS A 5 3.147 -6.719 -2.217 1.00 41.55 H new ATOM 0 HE3 LYS A 5 4.167 -6.789 -0.793 1.00 41.55 H new ATOM 0 HZ1 LYS A 5 2.334 -7.988 -0.147 1.00 63.24 H new ATOM 0 HZ2 LYS A 5 1.939 -6.455 0.467 1.00 63.24 H new ATOM 0 HZ3 LYS A 5 1.233 -6.999 -0.978 1.00 63.24 H new ATOM 91 N VAL A 6 3.165 -1.509 -3.869 1.00 22.41 N ATOM 92 CA VAL A 6 2.987 -1.010 -5.228 1.00 1.34 C ATOM 93 C VAL A 6 2.213 -2.007 -6.083 1.00 63.12 C ATOM 94 O VAL A 6 2.554 -3.189 -6.137 1.00 50.10 O ATOM 95 CB VAL A 6 4.342 -0.716 -5.899 1.00 23.12 C ATOM 96 CG1 VAL A 6 4.134 -0.125 -7.284 1.00 53.55 C ATOM 97 CG2 VAL A 6 5.176 0.215 -5.031 1.00 54.34 C ATOM 0 H VAL A 6 4.007 -2.068 -3.732 1.00 22.41 H new ATOM 0 HA VAL A 6 2.418 -0.083 -5.153 1.00 1.34 H new ATOM 0 HB VAL A 6 4.885 -1.655 -6.009 1.00 23.12 H new ATOM 0 HG11 VAL A 6 5.102 0.076 -7.743 1.00 53.55 H new ATOM 0 HG12 VAL A 6 3.580 -0.832 -7.902 1.00 53.55 H new ATOM 0 HG13 VAL A 6 3.571 0.805 -7.202 1.00 53.55 H new ATOM 0 HG21 VAL A 6 6.130 0.412 -5.521 1.00 54.34 H new ATOM 0 HG22 VAL A 6 4.642 1.154 -4.887 1.00 54.34 H new ATOM 0 HG23 VAL A 6 5.355 -0.253 -4.063 1.00 54.34 H new ATOM 107 N TYR A 7 1.173 -1.522 -6.750 1.00 32.11 N ATOM 108 CA TYR A 7 0.348 -2.371 -7.602 1.00 25.11 C ATOM 109 C TYR A 7 0.756 -2.233 -9.065 1.00 44.23 C ATOM 110 O TYR A 7 1.399 -1.264 -9.470 1.00 32.25 O ATOM 111 CB TYR A 7 -1.129 -2.014 -7.437 1.00 74.05 C ATOM 112 CG TYR A 7 -1.810 -2.756 -6.310 1.00 2.11 C ATOM 113 CD1 TYR A 7 -1.754 -4.143 -6.231 1.00 54.42 C ATOM 114 CD2 TYR A 7 -2.510 -2.071 -5.323 1.00 73.33 C ATOM 115 CE1 TYR A 7 -2.375 -4.825 -5.203 1.00 2.20 C ATOM 116 CE2 TYR A 7 -3.133 -2.746 -4.291 1.00 63.43 C ATOM 117 CZ TYR A 7 -3.062 -4.123 -4.235 1.00 41.41 C ATOM 118 OH TYR A 7 -3.682 -4.797 -3.209 1.00 22.55 O ATOM 0 H TYR A 7 0.880 -0.545 -6.718 1.00 32.11 H new ATOM 0 HA TYR A 7 0.500 -3.406 -7.297 1.00 25.11 H new ATOM 0 HB2 TYR A 7 -1.217 -0.942 -7.260 1.00 74.05 H new ATOM 0 HB3 TYR A 7 -1.652 -2.227 -8.369 1.00 74.05 H new ATOM 0 HD1 TYR A 7 -1.216 -4.696 -6.986 1.00 54.42 H new ATOM 0 HD2 TYR A 7 -2.568 -0.993 -5.364 1.00 73.33 H new ATOM 0 HE1 TYR A 7 -2.323 -5.903 -5.157 1.00 2.20 H new ATOM 0 HE2 TYR A 7 -3.673 -2.199 -3.532 1.00 63.43 H new ATOM 0 HH TYR A 7 -4.120 -4.154 -2.613 1.00 22.55 H new ATOM 128 N PRO A 8 0.374 -3.227 -9.882 1.00 32.33 N ATOM 129 CA PRO A 8 0.687 -3.241 -11.314 1.00 13.53 C ATOM 130 C PRO A 8 -0.086 -2.178 -12.087 1.00 13.45 C ATOM 131 O PRO A 8 0.296 -1.801 -13.194 1.00 4.13 O ATOM 132 CB PRO A 8 0.258 -4.641 -11.757 1.00 22.52 C ATOM 133 CG PRO A 8 -0.786 -5.047 -10.775 1.00 1.41 C ATOM 134 CD PRO A 8 -0.394 -4.413 -9.469 1.00 62.32 C ATOM 0 HA PRO A 8 1.738 -3.022 -11.503 1.00 13.53 H new ATOM 0 HB2 PRO A 8 -0.137 -4.631 -12.773 1.00 22.52 H new ATOM 0 HB3 PRO A 8 1.100 -5.334 -11.749 1.00 22.52 H new ATOM 0 HG2 PRO A 8 -1.773 -4.709 -11.092 1.00 1.41 H new ATOM 0 HG3 PRO A 8 -0.835 -6.132 -10.683 1.00 1.41 H new ATOM 0 HD2 PRO A 8 -1.267 -4.140 -8.877 1.00 62.32 H new ATOM 0 HD3 PRO A 8 0.206 -5.088 -8.859 1.00 62.32 H new ATOM 142 N ASN A 9 -1.174 -1.696 -11.494 1.00 71.33 N ATOM 143 CA ASN A 9 -2.002 -0.676 -12.128 1.00 5.33 C ATOM 144 C ASN A 9 -1.263 0.658 -12.194 1.00 35.01 C ATOM 145 O ASN A 9 -1.612 1.534 -12.984 1.00 35.21 O ATOM 146 CB ASN A 9 -3.316 -0.507 -11.363 1.00 3.51 C ATOM 147 CG ASN A 9 -3.987 -1.835 -11.066 1.00 5.51 C ATOM 148 OD1 ASN A 9 -3.675 -2.852 -11.685 1.00 22.23 O ATOM 149 ND2 ASN A 9 -4.912 -1.829 -10.115 1.00 14.34 N ATOM 0 H ASN A 9 -1.503 -1.995 -10.576 1.00 71.33 H new ATOM 0 HA ASN A 9 -2.222 -1.001 -13.145 1.00 5.33 H new ATOM 0 HB2 ASN A 9 -3.123 0.017 -10.427 1.00 3.51 H new ATOM 0 HB3 ASN A 9 -3.994 0.118 -11.944 1.00 3.51 H new ATOM 0 HD21 ASN A 9 -5.398 -2.692 -9.870 1.00 14.34 H new ATOM 0 HD22 ASN A 9 -5.138 -0.961 -9.628 1.00 14.34 H new ATOM 156 N GLY A 10 -0.239 0.804 -11.358 1.00 52.10 N ATOM 157 CA GLY A 10 0.532 2.034 -11.338 1.00 71.40 C ATOM 158 C GLY A 10 0.234 2.884 -10.120 1.00 12.53 C ATOM 159 O GLY A 10 0.720 4.010 -10.006 1.00 53.33 O ATOM 0 H GLY A 10 0.070 0.093 -10.695 1.00 52.10 H new ATOM 0 HA2 GLY A 10 1.595 1.793 -11.358 1.00 71.40 H new ATOM 0 HA3 GLY A 10 0.318 2.608 -12.239 1.00 71.40 H new ATOM 163 N SER A 11 -0.568 2.348 -9.206 1.00 1.00 N ATOM 164 CA SER A 11 -0.934 3.068 -7.992 1.00 33.54 C ATOM 165 C SER A 11 -0.391 2.359 -6.755 1.00 1.20 C ATOM 166 O SER A 11 0.083 1.226 -6.833 1.00 61.11 O ATOM 167 CB SER A 11 -2.455 3.200 -7.892 1.00 11.33 C ATOM 168 OG SER A 11 -2.819 4.210 -6.966 1.00 43.34 O ATOM 0 H SER A 11 -0.977 1.417 -9.283 1.00 1.00 H new ATOM 0 HA SER A 11 -0.492 4.063 -8.042 1.00 33.54 H new ATOM 0 HB2 SER A 11 -2.868 3.435 -8.873 1.00 11.33 H new ATOM 0 HB3 SER A 11 -2.887 2.247 -7.585 1.00 11.33 H new ATOM 0 HG SER A 11 -3.796 4.276 -6.921 1.00 43.34 H new ATOM 174 N ILE A 12 -0.465 3.035 -5.613 1.00 0.33 N ATOM 175 CA ILE A 12 0.017 2.471 -4.359 1.00 23.33 C ATOM 176 C ILE A 12 -1.134 2.217 -3.391 1.00 3.31 C ATOM 177 O ILE A 12 -2.142 2.924 -3.411 1.00 43.21 O ATOM 178 CB ILE A 12 1.046 3.397 -3.684 1.00 62.52 C ATOM 179 CG1 ILE A 12 2.116 3.826 -4.690 1.00 23.34 C ATOM 180 CG2 ILE A 12 1.683 2.700 -2.491 1.00 3.43 C ATOM 181 CD1 ILE A 12 1.774 5.100 -5.430 1.00 33.20 C ATOM 0 H ILE A 12 -0.854 3.974 -5.531 1.00 0.33 H new ATOM 0 HA ILE A 12 0.498 1.524 -4.604 1.00 23.33 H new ATOM 0 HB ILE A 12 0.531 4.289 -3.327 1.00 62.52 H new ATOM 0 HG12 ILE A 12 3.062 3.963 -4.166 1.00 23.34 H new ATOM 0 HG13 ILE A 12 2.265 3.024 -5.413 1.00 23.34 H new ATOM 0 HG21 ILE A 12 2.408 3.367 -2.024 1.00 3.43 H new ATOM 0 HG22 ILE A 12 0.911 2.440 -1.767 1.00 3.43 H new ATOM 0 HG23 ILE A 12 2.187 1.793 -2.826 1.00 3.43 H new ATOM 0 HD11 ILE A 12 2.577 5.343 -6.126 1.00 33.20 H new ATOM 0 HD12 ILE A 12 0.845 4.962 -5.982 1.00 33.20 H new ATOM 0 HD13 ILE A 12 1.654 5.915 -4.716 1.00 33.20 H new