USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -2.37! C(o=-2.4!,f=-5.9!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -9.317 1.199 -0.489 1.00 0.00 N ATOM 75 CA LYS A 6 -9.441 1.687 0.912 1.00 0.00 C ATOM 76 C LYS A 6 -10.622 0.993 1.591 1.00 0.00 C ATOM 77 O LYS A 6 -11.498 1.631 2.141 1.00 0.00 O ATOM 78 CB LYS A 6 -9.675 3.198 0.907 1.00 0.00 C ATOM 79 CG LYS A 6 -9.354 3.766 2.289 1.00 0.00 C ATOM 80 CD LYS A 6 -7.847 3.673 2.538 1.00 0.00 C ATOM 81 CE LYS A 6 -7.573 2.665 3.658 1.00 0.00 C ATOM 82 NZ LYS A 6 -6.252 3.065 4.219 1.00 0.00 N ATOM 0 HA LYS A 6 -8.524 1.462 1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.047 3.672 0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.710 3.416 0.644 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.681 4.804 2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.896 3.213 3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.336 3.366 1.626 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.452 4.652 2.811 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.352 2.699 4.419 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.547 1.645 3.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.994 2.420 4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.529 3.017 3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.309 4.038 4.583 1.00 0.00 H new ATOM 96 N GLU A 7 -10.653 -0.310 1.562 1.00 0.00 N ATOM 97 CA GLU A 7 -11.778 -1.042 2.212 1.00 0.00 C ATOM 98 C GLU A 7 -11.214 -2.129 3.123 1.00 0.00 C ATOM 99 O GLU A 7 -11.754 -3.211 3.229 1.00 0.00 O ATOM 100 CB GLU A 7 -12.668 -1.678 1.143 1.00 0.00 C ATOM 101 CG GLU A 7 -14.020 -2.040 1.759 1.00 0.00 C ATOM 102 CD GLU A 7 -15.118 -1.903 0.703 1.00 0.00 C ATOM 103 OE1 GLU A 7 -15.171 -2.745 -0.179 1.00 0.00 O ATOM 104 OE2 GLU A 7 -15.886 -0.959 0.794 1.00 0.00 O ATOM 0 H GLU A 7 -9.950 -0.900 1.117 1.00 0.00 H new ATOM 0 HA GLU A 7 -12.372 -0.344 2.802 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.808 -0.987 0.312 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.189 -2.570 0.739 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.995 -3.060 2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.232 -1.387 2.605 1.00 0.00 H new ATOM 111 N ASN A 8 -10.132 -1.840 3.785 1.00 0.00 N ATOM 112 CA ASN A 8 -9.521 -2.841 4.701 1.00 0.00 C ATOM 113 C ASN A 8 -8.741 -2.102 5.789 1.00 0.00 C ATOM 114 O ASN A 8 -7.539 -1.944 5.708 1.00 0.00 O ATOM 115 CB ASN A 8 -8.572 -3.746 3.911 1.00 0.00 C ATOM 116 CG ASN A 8 -8.487 -5.113 4.592 1.00 0.00 C ATOM 117 OD1 ASN A 8 -9.374 -5.494 5.330 1.00 0.00 O ATOM 118 ND2 ASN A 8 -7.451 -5.874 4.373 1.00 0.00 N ATOM 0 H ASN A 8 -9.641 -0.948 3.731 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.300 -3.453 5.156 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.928 -3.859 2.887 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.582 -3.293 3.856 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.386 -6.788 4.821 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.706 -5.555 3.754 1.00 0.00 H new ATOM 125 N ILE A 9 -9.420 -1.629 6.799 1.00 0.00 N ATOM 126 CA ILE A 9 -8.724 -0.882 7.882 1.00 0.00 C ATOM 127 C ILE A 9 -7.570 -1.699 8.444 1.00 0.00 C ATOM 128 O ILE A 9 -6.716 -1.168 9.127 1.00 0.00 O ATOM 129 CB ILE A 9 -9.693 -0.578 9.023 1.00 0.00 C ATOM 130 CG1 ILE A 9 -10.503 0.674 8.686 1.00 0.00 C ATOM 131 CG2 ILE A 9 -8.889 -0.345 10.309 1.00 0.00 C ATOM 132 CD1 ILE A 9 -11.805 0.267 7.994 1.00 0.00 C ATOM 0 H ILE A 9 -10.428 -1.729 6.920 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.345 0.045 7.453 1.00 0.00 H new ATOM 0 HB ILE A 9 -10.376 -1.416 9.163 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.721 1.235 9.595 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.924 1.331 8.037 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.572 -0.127 11.130 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.312 -1.239 10.544 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.212 0.497 10.167 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.383 1.159 7.753 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -11.575 -0.275 7.077 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -12.385 -0.373 8.658 1.00 0.00 H new ATOM 144 N ILE A 10 -7.554 -2.972 8.210 1.00 0.00 N ATOM 145 CA ILE A 10 -6.460 -3.807 8.768 1.00 0.00 C ATOM 146 C ILE A 10 -5.137 -3.067 8.610 1.00 0.00 C ATOM 147 O ILE A 10 -5.054 -2.088 7.897 1.00 0.00 O ATOM 148 CB ILE A 10 -6.409 -5.137 8.025 1.00 0.00 C ATOM 149 CG1 ILE A 10 -7.828 -5.707 7.925 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.513 -6.110 8.790 1.00 0.00 C ATOM 151 CD1 ILE A 10 -8.535 -5.578 9.280 1.00 0.00 C ATOM 0 H ILE A 10 -8.249 -3.474 7.657 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.640 -3.999 9.826 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.004 -4.989 7.024 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.391 -5.174 7.158 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.789 -6.753 7.623 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.475 -7.062 8.261 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.507 -5.696 8.865 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.917 -6.267 9.790 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.544 -5.984 9.204 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.977 -6.131 10.036 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.588 -4.527 9.564 1.00 0.00 H new ATOM 163 N PHE A 11 -4.109 -3.513 9.266 1.00 0.00 N ATOM 164 CA PHE A 11 -2.793 -2.826 9.155 1.00 0.00 C ATOM 165 C PHE A 11 -2.270 -2.965 7.730 1.00 0.00 C ATOM 166 O PHE A 11 -1.170 -3.426 7.500 1.00 0.00 O ATOM 167 CB PHE A 11 -1.801 -3.458 10.131 1.00 0.00 C ATOM 168 CG PHE A 11 -1.401 -2.427 11.155 1.00 0.00 C ATOM 169 CD1 PHE A 11 -0.499 -1.413 10.811 1.00 0.00 C ATOM 170 CD2 PHE A 11 -1.939 -2.479 12.444 1.00 0.00 C ATOM 171 CE1 PHE A 11 -0.136 -0.451 11.759 1.00 0.00 C ATOM 172 CE2 PHE A 11 -1.578 -1.517 13.392 1.00 0.00 C ATOM 173 CZ PHE A 11 -0.675 -0.502 13.050 1.00 0.00 C ATOM 0 H PHE A 11 -4.121 -4.328 9.879 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.911 -1.770 9.397 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.252 -4.321 10.621 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.923 -3.818 9.596 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.084 -1.374 9.815 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.634 -3.263 12.708 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.560 0.331 11.495 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.995 -1.556 14.387 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.395 0.241 13.782 1.00 0.00 H new ATOM 183 N GLY A 12 -3.054 -2.567 6.773 1.00 0.00 N ATOM 184 CA GLY A 12 -2.614 -2.672 5.354 1.00 0.00 C ATOM 185 C GLY A 12 -1.751 -1.463 4.995 1.00 0.00 C ATOM 186 O GLY A 12 -1.224 -1.366 3.905 1.00 0.00 O ATOM 0 H GLY A 12 -3.984 -2.172 6.910 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.049 -3.592 5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.482 -2.721 4.696 1.00 0.00 H new ATOM 190 N VAL A 13 -1.606 -0.536 5.902 1.00 0.00 N ATOM 191 CA VAL A 13 -0.785 0.664 5.612 1.00 0.00 C ATOM 192 C VAL A 13 0.603 0.509 6.226 1.00 0.00 C ATOM 193 O VAL A 13 1.230 1.467 6.631 1.00 0.00 O ATOM 194 CB VAL A 13 -1.459 1.888 6.209 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.509 1.748 7.731 1.00 0.00 C ATOM 196 CG2 VAL A 13 -0.646 3.118 5.841 1.00 0.00 C ATOM 0 H VAL A 13 -2.023 -0.562 6.832 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.690 0.779 4.532 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.474 1.982 5.823 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.992 2.625 8.161 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.075 0.855 7.996 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.495 1.664 8.122 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.118 4.006 6.263 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.364 3.019 6.240 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.600 3.213 4.756 1.00 0.00 H new ATOM 206 N SER A 14 1.087 -0.691 6.285 1.00 0.00 N ATOM 207 CA SER A 14 2.441 -0.924 6.860 1.00 0.00 C ATOM 208 C SER A 14 3.298 -1.631 5.814 1.00 0.00 C ATOM 209 O SER A 14 4.259 -2.305 6.129 1.00 0.00 O ATOM 210 CB SER A 14 2.324 -1.801 8.107 1.00 0.00 C ATOM 211 OG SER A 14 3.354 -1.456 9.023 1.00 0.00 O ATOM 0 H SER A 14 0.605 -1.529 5.959 1.00 0.00 H new ATOM 0 HA SER A 14 2.898 0.026 7.136 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.348 -1.664 8.572 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.402 -2.853 7.834 1.00 0.00 H new ATOM 0 HG SER A 14 3.280 -2.016 9.824 1.00 0.00 H new