USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 64 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N ASP A 6 3.096 -0.017 1.417 1.00 0.00 N ATOM 91 CA ASP A 6 2.003 0.581 0.659 1.00 0.00 C ATOM 92 C ASP A 6 1.770 -0.153 -0.662 1.00 0.00 C ATOM 93 O ASP A 6 0.908 0.235 -1.451 1.00 0.00 O ATOM 94 CB ASP A 6 2.296 2.059 0.391 1.00 0.00 C ATOM 95 CG ASP A 6 1.582 2.977 1.364 1.00 0.00 C ATOM 96 OD1 ASP A 6 0.352 2.828 1.526 1.00 0.00 O ATOM 97 OD2 ASP A 6 2.253 3.843 1.964 1.00 0.00 O ATOM 0 HA ASP A 6 1.096 0.494 1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.370 2.231 0.456 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.994 2.307 -0.626 1.00 0.00 H new ATOM 102 N LYS A 7 2.540 -1.214 -0.902 1.00 0.00 N ATOM 103 CA LYS A 7 2.406 -1.992 -2.129 1.00 0.00 C ATOM 104 C LYS A 7 1.037 -2.659 -2.217 1.00 0.00 C ATOM 105 O LYS A 7 0.614 -3.094 -3.288 1.00 0.00 O ATOM 106 CB LYS A 7 3.507 -3.052 -2.208 1.00 0.00 C ATOM 107 CG LYS A 7 3.687 -3.838 -0.918 1.00 0.00 C ATOM 108 CD LYS A 7 3.663 -5.337 -1.168 1.00 0.00 C ATOM 109 CE LYS A 7 5.034 -5.857 -1.570 1.00 0.00 C ATOM 110 NZ LYS A 7 5.116 -7.340 -1.473 1.00 0.00 N ATOM 0 H LYS A 7 3.260 -1.552 -0.264 1.00 0.00 H new ATOM 0 HA LYS A 7 2.505 -1.306 -2.970 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.276 -3.745 -3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.449 -2.567 -2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.633 -3.561 -0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.896 -3.573 -0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.327 -5.852 -0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.942 -5.564 -1.953 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.254 -5.547 -2.592 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.794 -5.409 -0.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.066 -7.654 -1.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.931 -7.635 -0.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.408 -7.769 -2.103 1.00 0.00 H new ATOM 124 N TRP A 8 0.350 -2.736 -1.086 1.00 0.00 N ATOM 125 CA TRP A 8 -0.972 -3.349 -1.029 1.00 0.00 C ATOM 126 C TRP A 8 -2.075 -2.338 -1.347 1.00 0.00 C ATOM 127 O TRP A 8 -3.247 -2.582 -1.063 1.00 0.00 O ATOM 128 CB TRP A 8 -1.212 -3.959 0.352 1.00 0.00 C ATOM 129 CG TRP A 8 -0.346 -5.149 0.634 1.00 0.00 C ATOM 130 CD1 TRP A 8 0.450 -5.343 1.726 1.00 0.00 C ATOM 131 CD2 TRP A 8 -0.186 -6.309 -0.191 1.00 0.00 C ATOM 132 NE1 TRP A 8 1.095 -6.553 1.631 1.00 0.00 N ATOM 133 CE2 TRP A 8 0.721 -7.165 0.464 1.00 0.00 C ATOM 134 CE3 TRP A 8 -0.722 -6.708 -1.419 1.00 0.00 C ATOM 135 CZ2 TRP A 8 1.103 -8.394 -0.069 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -0.342 -7.928 -1.946 1.00 0.00 C ATOM 137 CH2 TRP A 8 0.562 -8.758 -1.272 1.00 0.00 C ATOM 0 H TRP A 8 0.687 -2.380 -0.191 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.005 -4.134 -1.784 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.033 -3.200 1.113 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.259 -4.252 0.435 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.557 -4.647 2.545 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.746 -6.933 2.318 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.420 -6.075 -1.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.801 -9.036 0.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.749 -8.247 -2.894 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.838 -9.705 -1.711 1.00 0.00 H new ATOM 148 N ALA A 9 -1.699 -1.204 -1.935 1.00 0.00 N ATOM 149 CA ALA A 9 -2.667 -0.170 -2.281 1.00 0.00 C ATOM 150 C ALA A 9 -3.344 -0.457 -3.621 1.00 0.00 C ATOM 151 O ALA A 9 -4.148 0.344 -4.099 1.00 0.00 O ATOM 152 CB ALA A 9 -1.990 1.191 -2.314 1.00 0.00 C ATOM 0 H ALA A 9 -0.735 -0.980 -2.180 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.441 -0.168 -1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.722 1.955 -2.573 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.568 1.411 -1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.194 1.183 -3.059 1.00 0.00 H new ATOM 158 N SER A 10 -3.020 -1.599 -4.224 1.00 0.00 N ATOM 159 CA SER A 10 -3.604 -1.978 -5.506 1.00 0.00 C ATOM 160 C SER A 10 -4.924 -2.727 -5.321 1.00 0.00 C ATOM 161 O SER A 10 -5.446 -3.319 -6.266 1.00 0.00 O ATOM 162 CB SER A 10 -2.624 -2.843 -6.300 1.00 0.00 C ATOM 163 OG SER A 10 -2.682 -2.543 -7.684 1.00 0.00 O ATOM 0 H SER A 10 -2.357 -2.276 -3.845 1.00 0.00 H new ATOM 0 HA SER A 10 -3.809 -1.062 -6.060 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.611 -2.681 -5.932 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.855 -3.897 -6.143 1.00 0.00 H new ATOM 0 HG SER A 10 -2.045 -3.109 -8.168 1.00 0.00 H new ATOM 169 N LEU A 11 -5.463 -2.702 -4.103 1.00 0.00 N ATOM 170 CA LEU A 11 -6.721 -3.383 -3.813 1.00 0.00 C ATOM 171 C LEU A 11 -7.921 -2.563 -4.283 1.00 0.00 C ATOM 172 O LEU A 11 -9.066 -2.997 -4.157 1.00 0.00 O ATOM 173 CB LEU A 11 -6.835 -3.668 -2.315 1.00 0.00 C ATOM 174 CG LEU A 11 -7.088 -2.433 -1.450 1.00 0.00 C ATOM 175 CD1 LEU A 11 -8.365 -2.594 -0.638 1.00 0.00 C ATOM 176 CD2 LEU A 11 -5.901 -2.163 -0.536 1.00 0.00 C ATOM 0 H LEU A 11 -5.049 -2.219 -3.305 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.723 -4.326 -4.359 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.645 -4.380 -2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.916 -4.149 -1.979 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.212 -1.576 -2.112 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.524 -1.703 -0.030 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.210 -2.729 -1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.276 -3.465 0.011 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.102 -1.280 0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.741 -3.022 0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.009 -1.993 -1.139 1.00 0.00 H new ATOM 188 N TRP A 12 -7.656 -1.378 -4.825 1.00 0.00 N ATOM 189 CA TRP A 12 -8.718 -0.506 -5.311 1.00 0.00 C ATOM 190 C TRP A 12 -8.239 0.326 -6.496 1.00 0.00 C ATOM 191 O TRP A 12 -7.813 1.470 -6.333 1.00 0.00 O ATOM 192 CB TRP A 12 -9.205 0.414 -4.190 1.00 0.00 C ATOM 193 CG TRP A 12 -10.516 1.075 -4.492 1.00 0.00 C ATOM 194 CD1 TRP A 12 -10.797 2.409 -4.418 1.00 0.00 C ATOM 195 CD2 TRP A 12 -11.723 0.432 -4.915 1.00 0.00 C ATOM 196 NE1 TRP A 12 -12.105 2.635 -4.771 1.00 0.00 N ATOM 197 CE2 TRP A 12 -12.695 1.438 -5.080 1.00 0.00 C ATOM 198 CE3 TRP A 12 -12.077 -0.895 -5.172 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -13.996 1.156 -5.489 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -13.369 -1.173 -5.579 1.00 0.00 C ATOM 201 CH2 TRP A 12 -14.314 -0.151 -5.734 1.00 0.00 C ATOM 0 H TRP A 12 -6.715 -1.001 -4.938 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.546 -1.133 -5.642 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.301 -0.164 -3.271 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.453 1.181 -4.007 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.094 3.174 -4.125 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.563 3.546 -4.799 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -11.355 -1.689 -5.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.728 1.942 -5.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -13.654 -2.195 -5.781 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -15.315 -0.401 -6.054 1.00 0.00 H new ATOM 212 N ASN A 13 -8.312 -0.255 -7.689 1.00 0.00 N ATOM 213 CA ASN A 13 -7.887 0.432 -8.903 1.00 0.00 C ATOM 214 C ASN A 13 -9.092 0.821 -9.756 1.00 0.00 C ATOM 215 O ASN A 13 -9.102 1.953 -10.283 1.00 0.00 O ATOM 216 CB ASN A 13 -6.936 -0.455 -9.710 1.00 0.00 C ATOM 217 CG ASN A 13 -5.521 0.090 -9.741 1.00 0.00 C ATOM 218 OD1 ASN A 13 -4.755 -0.085 -8.794 1.00 0.00 O ATOM 219 ND2 ASN A 13 -5.167 0.755 -10.835 1.00 0.00 N ATOM 220 OXT ASN A 13 -10.014 -0.011 -9.889 1.00 0.00 O ATOM 0 H ASN A 13 -8.662 -1.201 -7.841 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.362 1.342 -8.613 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.927 -1.457 -9.281 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.309 -0.548 -10.730 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.227 1.144 -10.914 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.835 0.876 -11.596 1.00 0.00 H new