USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 6 LYS NZ :NH3+ -130:sc= 0.969 (180deg=-1.13) USER MOD Single : A 8 ASN : amide:sc= -1.5! C(o=-1.5!,f=-1.9!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -16.061 1.057 2.537 1.00 0.00 N ATOM 75 CA LYS A 6 -15.208 1.999 3.311 1.00 0.00 C ATOM 76 C LYS A 6 -13.793 1.969 2.736 1.00 0.00 C ATOM 77 O LYS A 6 -12.908 1.328 3.267 1.00 0.00 O ATOM 78 CB LYS A 6 -15.180 1.565 4.779 1.00 0.00 C ATOM 79 CG LYS A 6 -14.222 2.462 5.562 1.00 0.00 C ATOM 80 CD LYS A 6 -14.888 3.814 5.818 1.00 0.00 C ATOM 81 CE LYS A 6 -13.838 4.814 6.305 1.00 0.00 C ATOM 82 NZ LYS A 6 -13.742 5.827 5.217 1.00 0.00 N ATOM 0 HA LYS A 6 -15.609 3.010 3.244 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -16.181 1.626 5.206 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.864 0.525 4.855 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.956 1.990 6.508 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.297 2.600 5.003 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.358 4.179 4.905 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.678 3.708 6.562 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.136 5.273 7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.878 4.327 6.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.744 5.970 4.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.267 5.492 4.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.149 6.727 5.544 1.00 0.00 H new ATOM 96 N GLU A 7 -13.577 2.651 1.645 1.00 0.00 N ATOM 97 CA GLU A 7 -12.236 2.656 1.026 1.00 0.00 C ATOM 98 C GLU A 7 -11.923 1.258 0.503 1.00 0.00 C ATOM 99 O GLU A 7 -11.430 0.408 1.218 1.00 0.00 O ATOM 100 CB GLU A 7 -11.203 3.073 2.063 1.00 0.00 C ATOM 101 CG GLU A 7 -11.752 4.238 2.884 1.00 0.00 C ATOM 102 CD GLU A 7 -10.877 4.452 4.120 1.00 0.00 C ATOM 103 OE1 GLU A 7 -10.070 3.584 4.408 1.00 0.00 O ATOM 104 OE2 GLU A 7 -11.029 5.482 4.757 1.00 0.00 O ATOM 0 H GLU A 7 -14.281 3.206 1.158 1.00 0.00 H new ATOM 0 HA GLU A 7 -12.210 3.363 0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.967 2.233 2.716 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.275 3.365 1.571 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.772 5.145 2.279 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.779 4.032 3.184 1.00 0.00 H new ATOM 111 N ASN A 8 -12.217 1.013 -0.742 1.00 0.00 N ATOM 112 CA ASN A 8 -11.961 -0.320 -1.340 1.00 0.00 C ATOM 113 C ASN A 8 -10.458 -0.510 -1.591 1.00 0.00 C ATOM 114 O ASN A 8 -10.043 -0.940 -2.648 1.00 0.00 O ATOM 115 CB ASN A 8 -12.737 -0.407 -2.657 1.00 0.00 C ATOM 116 CG ASN A 8 -11.964 0.289 -3.782 1.00 0.00 C ATOM 117 OD1 ASN A 8 -11.397 -0.361 -4.637 1.00 0.00 O ATOM 118 ND2 ASN A 8 -11.918 1.592 -3.817 1.00 0.00 N ATOM 0 H ASN A 8 -12.631 1.694 -1.379 1.00 0.00 H new ATOM 0 HA ASN A 8 -12.289 -1.107 -0.660 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -12.908 -1.452 -2.917 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -13.717 0.056 -2.540 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.406 2.064 -4.562 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -12.394 2.139 -3.099 1.00 0.00 H new ATOM 125 N ILE A 9 -9.643 -0.203 -0.623 1.00 0.00 N ATOM 126 CA ILE A 9 -8.174 -0.371 -0.798 1.00 0.00 C ATOM 127 C ILE A 9 -7.875 -1.713 -1.459 1.00 0.00 C ATOM 128 O ILE A 9 -7.797 -1.822 -2.665 1.00 0.00 O ATOM 129 CB ILE A 9 -7.489 -0.310 0.572 1.00 0.00 C ATOM 130 CG1 ILE A 9 -7.382 1.149 1.020 1.00 0.00 C ATOM 131 CG2 ILE A 9 -6.087 -0.918 0.477 1.00 0.00 C ATOM 132 CD1 ILE A 9 -8.655 1.546 1.771 1.00 0.00 C ATOM 0 H ILE A 9 -9.932 0.159 0.286 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.796 0.429 -1.434 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.077 -0.874 1.296 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.512 1.280 1.663 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.240 1.797 0.155 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.604 -0.873 1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.162 -1.957 0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.496 -0.358 -0.247 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.580 2.585 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.517 1.430 1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.777 0.906 2.645 1.00 0.00 H new ATOM 144 N ILE A 10 -7.691 -2.727 -0.667 1.00 0.00 N ATOM 145 CA ILE A 10 -7.372 -4.062 -1.223 1.00 0.00 C ATOM 146 C ILE A 10 -6.059 -3.966 -1.992 1.00 0.00 C ATOM 147 O ILE A 10 -5.890 -3.124 -2.851 1.00 0.00 O ATOM 148 CB ILE A 10 -8.503 -4.496 -2.142 1.00 0.00 C ATOM 149 CG1 ILE A 10 -9.703 -4.882 -1.281 1.00 0.00 C ATOM 150 CG2 ILE A 10 -8.063 -5.694 -2.987 1.00 0.00 C ATOM 151 CD1 ILE A 10 -10.374 -3.612 -0.761 1.00 0.00 C ATOM 0 H ILE A 10 -7.749 -2.686 0.351 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.266 -4.799 -0.427 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.770 -3.679 -2.813 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.411 -5.469 -1.865 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.382 -5.506 -0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.880 -5.997 -3.642 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.199 -5.416 -3.590 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.796 -6.523 -2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -11.232 -3.880 -0.145 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.662 -3.043 -0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.707 -3.006 -1.603 1.00 0.00 H new ATOM 163 N PHE A 11 -5.115 -4.807 -1.679 1.00 0.00 N ATOM 164 CA PHE A 11 -3.811 -4.743 -2.378 1.00 0.00 C ATOM 165 C PHE A 11 -3.158 -3.385 -2.082 1.00 0.00 C ATOM 166 O PHE A 11 -2.252 -2.938 -2.756 1.00 0.00 O ATOM 167 CB PHE A 11 -4.054 -4.947 -3.880 1.00 0.00 C ATOM 168 CG PHE A 11 -2.935 -4.341 -4.688 1.00 0.00 C ATOM 169 CD1 PHE A 11 -1.618 -4.761 -4.483 1.00 0.00 C ATOM 170 CD2 PHE A 11 -3.218 -3.350 -5.633 1.00 0.00 C ATOM 171 CE1 PHE A 11 -0.580 -4.191 -5.227 1.00 0.00 C ATOM 172 CE2 PHE A 11 -2.181 -2.777 -6.375 1.00 0.00 C ATOM 173 CZ PHE A 11 -0.861 -3.197 -6.172 1.00 0.00 C ATOM 0 H PHE A 11 -5.194 -5.535 -0.969 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.134 -5.524 -2.032 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.132 -6.012 -4.099 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.003 -4.492 -4.165 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.402 -5.525 -3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.237 -3.028 -5.790 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.438 -4.517 -5.073 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.398 -2.011 -7.104 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.059 -2.754 -6.744 1.00 0.00 H new ATOM 183 N GLY A 12 -3.608 -2.744 -1.048 1.00 0.00 N ATOM 184 CA GLY A 12 -3.024 -1.425 -0.664 1.00 0.00 C ATOM 185 C GLY A 12 -1.660 -1.647 -0.021 1.00 0.00 C ATOM 186 O GLY A 12 -0.632 -1.331 -0.585 1.00 0.00 O ATOM 0 H GLY A 12 -4.361 -3.075 -0.444 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.925 -0.788 -1.543 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.687 -0.909 0.031 1.00 0.00 H new ATOM 190 N VAL A 13 -1.662 -2.208 1.151 1.00 0.00 N ATOM 191 CA VAL A 13 -0.401 -2.500 1.877 1.00 0.00 C ATOM 192 C VAL A 13 0.664 -1.440 1.588 1.00 0.00 C ATOM 193 O VAL A 13 1.843 -1.723 1.547 1.00 0.00 O ATOM 194 CB VAL A 13 0.096 -3.870 1.442 1.00 0.00 C ATOM 195 CG1 VAL A 13 0.706 -3.772 0.043 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.142 -4.356 2.432 1.00 0.00 C ATOM 0 H VAL A 13 -2.508 -2.484 1.649 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.594 -2.487 2.950 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.735 -4.575 1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.062 -4.754 -0.268 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.050 -3.420 -0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.541 -3.071 0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.503 -5.338 2.127 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.975 -3.654 2.455 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.698 -4.425 3.425 1.00 0.00 H new ATOM 206 N SER A 14 0.255 -0.221 1.408 1.00 0.00 N ATOM 207 CA SER A 14 1.237 0.865 1.136 1.00 0.00 C ATOM 208 C SER A 14 1.990 0.569 -0.160 1.00 0.00 C ATOM 209 O SER A 14 1.732 1.162 -1.190 1.00 0.00 O ATOM 210 CB SER A 14 2.224 0.949 2.295 1.00 0.00 C ATOM 211 OG SER A 14 3.432 1.549 1.844 1.00 0.00 O ATOM 0 H SER A 14 -0.721 0.075 1.437 1.00 0.00 H new ATOM 0 HA SER A 14 0.711 1.814 1.033 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.797 1.534 3.109 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.425 -0.047 2.689 1.00 0.00 H new ATOM 0 HG SER A 14 4.067 1.605 2.588 1.00 0.00 H new