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+ 152:sc= -0.0107 (180deg=-0.0156) USER MOD Single : A 8 ASN : amide:sc= -0.172 K(o=-0.17,f=-1.4) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0128 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -11.962 3.552 2.564 1.00 0.00 N ATOM 75 CA LYS A 6 -13.005 3.480 3.627 1.00 0.00 C ATOM 76 C LYS A 6 -12.911 2.132 4.348 1.00 0.00 C ATOM 77 O LYS A 6 -13.534 1.164 3.960 1.00 0.00 O ATOM 78 CB LYS A 6 -14.392 3.624 2.994 1.00 0.00 C ATOM 79 CG LYS A 6 -15.405 4.021 4.069 1.00 0.00 C ATOM 80 CD LYS A 6 -15.028 5.386 4.647 1.00 0.00 C ATOM 81 CE LYS A 6 -14.301 5.190 5.979 1.00 0.00 C ATOM 82 NZ LYS A 6 -13.298 6.289 6.033 1.00 0.00 N ATOM 0 HA LYS A 6 -12.847 4.286 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.368 4.377 2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.690 2.685 2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.407 4.059 3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -15.424 3.272 4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.390 5.926 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.923 5.991 4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.993 5.245 6.819 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.820 4.213 6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.102 6.532 7.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.419 5.979 5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.672 7.125 5.540 1.00 0.00 H new ATOM 96 N GLU A 7 -12.137 2.065 5.397 1.00 0.00 N ATOM 97 CA GLU A 7 -12.004 0.782 6.146 1.00 0.00 C ATOM 98 C GLU A 7 -11.465 -0.303 5.213 1.00 0.00 C ATOM 99 O GLU A 7 -12.165 -1.227 4.851 1.00 0.00 O ATOM 100 CB GLU A 7 -13.372 0.359 6.682 1.00 0.00 C ATOM 101 CG GLU A 7 -13.185 -0.632 7.833 1.00 0.00 C ATOM 102 CD GLU A 7 -14.516 -1.324 8.135 1.00 0.00 C ATOM 103 OE1 GLU A 7 -15.040 -1.971 7.243 1.00 0.00 O ATOM 104 OE2 GLU A 7 -14.987 -1.196 9.253 1.00 0.00 O ATOM 0 H GLU A 7 -11.591 2.843 5.768 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.314 0.920 6.978 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -13.925 1.233 7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -13.961 -0.098 5.887 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.430 -1.373 7.570 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.825 -0.111 8.720 1.00 0.00 H new ATOM 111 N ASN A 8 -10.225 -0.199 4.822 1.00 0.00 N ATOM 112 CA ASN A 8 -9.644 -1.225 3.914 1.00 0.00 C ATOM 113 C ASN A 8 -8.169 -1.432 4.262 1.00 0.00 C ATOM 114 O ASN A 8 -7.303 -1.319 3.417 1.00 0.00 O ATOM 115 CB ASN A 8 -9.761 -0.743 2.468 1.00 0.00 C ATOM 116 CG ASN A 8 -10.360 -1.854 1.605 1.00 0.00 C ATOM 117 OD1 ASN A 8 -9.816 -2.937 1.524 1.00 0.00 O ATOM 118 ND2 ASN A 8 -11.467 -1.629 0.952 1.00 0.00 N ATOM 0 H ASN A 8 -9.590 0.552 5.092 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.182 -2.166 4.031 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.388 0.147 2.420 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.779 -0.462 2.087 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.876 -2.363 0.373 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.924 -0.719 1.020 1.00 0.00 H new ATOM 125 N ILE A 9 -7.873 -1.724 5.498 1.00 0.00 N ATOM 126 CA ILE A 9 -6.452 -1.924 5.891 1.00 0.00 C ATOM 127 C ILE A 9 -5.844 -3.073 5.102 1.00 0.00 C ATOM 128 O ILE A 9 -4.643 -3.258 5.108 1.00 0.00 O ATOM 129 CB ILE A 9 -6.362 -2.259 7.377 1.00 0.00 C ATOM 130 CG1 ILE A 9 -6.370 -0.966 8.184 1.00 0.00 C ATOM 131 CG2 ILE A 9 -5.061 -3.025 7.641 1.00 0.00 C ATOM 132 CD1 ILE A 9 -7.786 -0.698 8.691 1.00 0.00 C ATOM 0 H ILE A 9 -8.553 -1.832 6.251 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.908 -1.003 5.682 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.212 -2.874 7.672 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.679 -1.043 9.023 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.029 -0.136 7.566 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.990 -3.268 8.701 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.056 -3.945 7.057 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.210 -2.408 7.353 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.797 0.226 9.269 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.464 -0.604 7.843 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.109 -1.525 9.323 1.00 0.00 H new ATOM 144 N ILE A 10 -6.653 -3.858 4.461 1.00 0.00 N ATOM 145 CA ILE A 10 -6.110 -5.014 3.694 1.00 0.00 C ATOM 146 C ILE A 10 -4.831 -4.577 2.990 1.00 0.00 C ATOM 147 O ILE A 10 -4.586 -3.399 2.824 1.00 0.00 O ATOM 148 CB ILE A 10 -7.144 -5.477 2.665 1.00 0.00 C ATOM 149 CG1 ILE A 10 -8.546 -5.421 3.283 1.00 0.00 C ATOM 150 CG2 ILE A 10 -6.834 -6.914 2.241 1.00 0.00 C ATOM 151 CD1 ILE A 10 -8.500 -5.919 4.733 1.00 0.00 C ATOM 0 H ILE A 10 -7.667 -3.753 4.432 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.891 -5.842 4.369 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.105 -4.822 1.794 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.925 -4.400 3.252 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.234 -6.034 2.701 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.570 -7.244 1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.838 -6.956 1.799 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.872 -7.567 3.113 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.500 -5.876 5.164 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.140 -6.948 4.753 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.827 -5.288 5.313 1.00 0.00 H new ATOM 163 N PHE A 11 -4.008 -5.495 2.584 1.00 0.00 N ATOM 164 CA PHE A 11 -2.750 -5.125 1.904 1.00 0.00 C ATOM 165 C PHE A 11 -3.078 -4.487 0.557 1.00 0.00 C ATOM 166 O PHE A 11 -2.601 -4.909 -0.477 1.00 0.00 O ATOM 167 CB PHE A 11 -1.933 -6.395 1.704 1.00 0.00 C ATOM 168 CG PHE A 11 -1.658 -7.021 3.050 1.00 0.00 C ATOM 169 CD1 PHE A 11 -0.767 -6.405 3.936 1.00 0.00 C ATOM 170 CD2 PHE A 11 -2.299 -8.211 3.417 1.00 0.00 C ATOM 171 CE1 PHE A 11 -0.515 -6.977 5.188 1.00 0.00 C ATOM 172 CE2 PHE A 11 -2.046 -8.785 4.669 1.00 0.00 C ATOM 173 CZ PHE A 11 -1.154 -8.167 5.555 1.00 0.00 C ATOM 0 H PHE A 11 -4.158 -6.498 2.697 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.181 -4.410 2.498 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.475 -7.095 1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.996 -6.164 1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.273 -5.487 3.653 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.988 -8.686 2.735 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.172 -6.500 5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.538 -9.704 4.951 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.959 -8.609 6.521 1.00 0.00 H new ATOM 183 N GLY A 12 -3.905 -3.480 0.563 1.00 0.00 N ATOM 184 CA GLY A 12 -4.279 -2.824 -0.726 1.00 0.00 C ATOM 185 C GLY A 12 -4.479 -1.317 -0.537 1.00 0.00 C ATOM 186 O GLY A 12 -4.829 -0.615 -1.465 1.00 0.00 O ATOM 0 H GLY A 12 -4.337 -3.083 1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.500 -3.001 -1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.195 -3.270 -1.113 1.00 0.00 H new ATOM 190 N VAL A 13 -4.267 -0.808 0.643 1.00 0.00 N ATOM 191 CA VAL A 13 -4.453 0.648 0.863 1.00 0.00 C ATOM 192 C VAL A 13 -3.129 1.370 0.631 1.00 0.00 C ATOM 193 O VAL A 13 -2.831 2.365 1.259 1.00 0.00 O ATOM 194 CB VAL A 13 -4.914 0.879 2.296 1.00 0.00 C ATOM 195 CG1 VAL A 13 -3.825 0.399 3.254 1.00 0.00 C ATOM 196 CG2 VAL A 13 -5.163 2.368 2.511 1.00 0.00 C ATOM 0 H VAL A 13 -3.973 -1.338 1.463 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.200 1.033 0.169 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.835 0.327 2.483 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.148 0.561 4.282 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.642 -0.664 3.094 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.907 0.957 3.070 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.493 2.537 3.536 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.241 2.921 2.331 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.933 2.712 1.820 1.00 0.00 H new ATOM 206 N SER A 14 -2.338 0.870 -0.271 1.00 0.00 N ATOM 207 CA SER A 14 -1.025 1.515 -0.560 1.00 0.00 C ATOM 208 C SER A 14 -0.345 1.898 0.755 1.00 0.00 C ATOM 209 O SER A 14 -0.588 2.954 1.306 1.00 0.00 O ATOM 210 CB SER A 14 -1.249 2.772 -1.399 1.00 0.00 C ATOM 211 OG SER A 14 -0.126 3.632 -1.262 1.00 0.00 O ATOM 0 H SER A 14 -2.542 0.038 -0.825 1.00 0.00 H new ATOM 0 HA SER A 14 -0.391 0.818 -1.109 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.391 2.504 -2.446 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.155 3.283 -1.075 1.00 0.00 H new ATOM 0 HG SER A 14 -0.265 4.439 -1.800 1.00 0.00 H new