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= -6.44! C(o=-6.4!,f=-10!) USER MOD Single : A 14 SER OG : rot -59:sc= 0.00171 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -12.543 -0.252 1.291 1.00 0.00 N ATOM 75 CA LYS A 6 -13.289 0.404 2.404 1.00 0.00 C ATOM 76 C LYS A 6 -12.355 0.583 3.600 1.00 0.00 C ATOM 77 O LYS A 6 -12.711 0.304 4.727 1.00 0.00 O ATOM 78 CB LYS A 6 -14.478 -0.470 2.812 1.00 0.00 C ATOM 79 CG LYS A 6 -15.455 0.351 3.655 1.00 0.00 C ATOM 80 CD LYS A 6 -16.111 1.421 2.783 1.00 0.00 C ATOM 81 CE LYS A 6 -17.109 2.219 3.624 1.00 0.00 C ATOM 82 NZ LYS A 6 -17.565 3.324 2.739 1.00 0.00 N ATOM 0 HA LYS A 6 -13.653 1.377 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.981 -0.853 1.925 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.130 -1.333 3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.217 -0.300 4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.929 0.818 4.488 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.352 2.086 2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -16.620 0.956 1.939 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -17.946 1.596 3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -16.641 2.606 4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -18.253 3.915 3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -16.749 3.905 2.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -18.013 2.926 1.889 1.00 0.00 H new ATOM 96 N GLU A 7 -11.159 1.045 3.359 1.00 0.00 N ATOM 97 CA GLU A 7 -10.195 1.240 4.477 1.00 0.00 C ATOM 98 C GLU A 7 -8.868 1.744 3.911 1.00 0.00 C ATOM 99 O GLU A 7 -7.874 1.047 3.928 1.00 0.00 O ATOM 100 CB GLU A 7 -9.968 -0.095 5.193 1.00 0.00 C ATOM 101 CG GLU A 7 -9.302 0.156 6.548 1.00 0.00 C ATOM 102 CD GLU A 7 -8.985 -1.181 7.219 1.00 0.00 C ATOM 103 OE1 GLU A 7 -9.130 -2.201 6.564 1.00 0.00 O ATOM 104 OE2 GLU A 7 -8.603 -1.164 8.377 1.00 0.00 O ATOM 0 H GLU A 7 -10.808 1.296 2.435 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.594 1.967 5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.918 -0.610 5.333 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.340 -0.744 4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.387 0.733 6.414 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.961 0.747 7.185 1.00 0.00 H new ATOM 111 N ASN A 8 -8.844 2.946 3.400 1.00 0.00 N ATOM 112 CA ASN A 8 -7.587 3.485 2.829 1.00 0.00 C ATOM 113 C ASN A 8 -7.182 2.609 1.643 1.00 0.00 C ATOM 114 O ASN A 8 -6.575 1.569 1.800 1.00 0.00 O ATOM 115 CB ASN A 8 -6.506 3.483 3.910 1.00 0.00 C ATOM 116 CG ASN A 8 -5.116 3.558 3.271 1.00 0.00 C ATOM 117 OD1 ASN A 8 -4.679 2.625 2.627 1.00 0.00 O ATOM 118 ND2 ASN A 8 -4.399 4.637 3.424 1.00 0.00 N ATOM 0 H ASN A 8 -9.645 3.575 3.356 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.722 4.510 2.483 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.651 4.330 4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.588 2.579 4.514 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.472 4.697 3.003 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.766 5.420 3.965 1.00 0.00 H new ATOM 125 N ILE A 9 -7.555 3.031 0.463 1.00 0.00 N ATOM 126 CA ILE A 9 -7.255 2.265 -0.787 1.00 0.00 C ATOM 127 C ILE A 9 -6.034 1.350 -0.629 1.00 0.00 C ATOM 128 O ILE A 9 -6.140 0.259 -0.107 1.00 0.00 O ATOM 129 CB ILE A 9 -7.003 3.252 -1.920 1.00 0.00 C ATOM 130 CG1 ILE A 9 -8.302 4.006 -2.238 1.00 0.00 C ATOM 131 CG2 ILE A 9 -6.516 2.483 -3.150 1.00 0.00 C ATOM 132 CD1 ILE A 9 -9.219 3.138 -3.104 1.00 0.00 C ATOM 0 H ILE A 9 -8.069 3.898 0.308 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.113 1.630 -1.007 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.242 3.975 -1.627 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.811 4.274 -1.312 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.073 4.937 -2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.333 3.181 -3.967 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.592 1.957 -2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.275 1.762 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.137 3.684 -3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.712 2.892 -4.037 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.462 2.220 -2.570 1.00 0.00 H new ATOM 144 N ILE A 10 -4.892 1.779 -1.105 1.00 0.00 N ATOM 145 CA ILE A 10 -3.658 0.939 -1.023 1.00 0.00 C ATOM 146 C ILE A 10 -3.654 0.122 0.272 1.00 0.00 C ATOM 147 O ILE A 10 -3.178 0.572 1.283 1.00 0.00 O ATOM 148 CB ILE A 10 -2.422 1.851 -1.076 1.00 0.00 C ATOM 149 CG1 ILE A 10 -2.160 2.262 -2.528 1.00 0.00 C ATOM 150 CG2 ILE A 10 -1.195 1.105 -0.541 1.00 0.00 C ATOM 151 CD1 ILE A 10 -2.936 3.540 -2.854 1.00 0.00 C ATOM 0 H ILE A 10 -4.761 2.686 -1.552 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.637 0.247 -1.865 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.604 2.733 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.093 2.424 -2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.462 1.461 -3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.324 1.760 -0.583 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.374 0.804 0.491 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.013 0.220 -1.151 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.746 3.827 -3.888 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.003 3.363 -2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.613 4.341 -2.189 1.00 0.00 H new ATOM 163 N PHE A 11 -4.160 -1.088 0.203 1.00 0.00 N ATOM 164 CA PHE A 11 -4.209 -2.019 1.361 1.00 0.00 C ATOM 165 C PHE A 11 -4.034 -1.305 2.705 1.00 0.00 C ATOM 166 O PHE A 11 -3.302 -1.756 3.564 1.00 0.00 O ATOM 167 CB PHE A 11 -3.114 -3.055 1.175 1.00 0.00 C ATOM 168 CG PHE A 11 -2.861 -3.278 -0.299 1.00 0.00 C ATOM 169 CD1 PHE A 11 -3.749 -4.057 -1.047 1.00 0.00 C ATOM 170 CD2 PHE A 11 -1.742 -2.702 -0.914 1.00 0.00 C ATOM 171 CE1 PHE A 11 -3.522 -4.260 -2.412 1.00 0.00 C ATOM 172 CE2 PHE A 11 -1.514 -2.905 -2.280 1.00 0.00 C ATOM 173 CZ PHE A 11 -2.404 -3.685 -3.029 1.00 0.00 C ATOM 0 H PHE A 11 -4.557 -1.478 -0.652 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.194 -2.485 1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.199 -2.721 1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.404 -3.993 1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.610 -4.502 -0.571 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.056 -2.102 -0.335 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.209 -4.860 -2.990 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.652 -2.461 -2.756 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.228 -3.843 -4.083 1.00 0.00 H new ATOM 183 N GLY A 12 -4.708 -0.209 2.907 1.00 0.00 N ATOM 184 CA GLY A 12 -4.585 0.509 4.215 1.00 0.00 C ATOM 185 C GLY A 12 -3.141 0.971 4.447 1.00 0.00 C ATOM 186 O GLY A 12 -2.796 1.433 5.517 1.00 0.00 O ATOM 0 H GLY A 12 -5.337 0.223 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.254 1.370 4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.897 -0.148 5.027 1.00 0.00 H new ATOM 190 N VAL A 13 -2.308 0.864 3.449 1.00 0.00 N ATOM 191 CA VAL A 13 -0.892 1.300 3.568 1.00 0.00 C ATOM 192 C VAL A 13 -0.350 1.021 4.970 1.00 0.00 C ATOM 193 O VAL A 13 0.504 1.722 5.477 1.00 0.00 O ATOM 194 CB VAL A 13 -0.814 2.788 3.244 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.233 3.615 4.460 1.00 0.00 C ATOM 196 CG2 VAL A 13 0.613 3.129 2.840 1.00 0.00 C ATOM 0 H VAL A 13 -2.557 0.484 2.536 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.277 0.738 2.866 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.492 3.021 2.423 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.173 4.676 4.217 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.257 3.363 4.736 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.568 3.396 5.295 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.681 4.191 2.606 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.290 2.895 3.662 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.892 2.546 1.963 1.00 0.00 H new ATOM 206 N SER A 14 -0.830 -0.009 5.590 1.00 0.00 N ATOM 207 CA SER A 14 -0.343 -0.353 6.954 1.00 0.00 C ATOM 208 C SER A 14 0.768 -1.401 6.844 1.00 0.00 C ATOM 209 O SER A 14 0.775 -2.391 7.547 1.00 0.00 O ATOM 210 CB SER A 14 -1.500 -0.915 7.782 1.00 0.00 C ATOM 211 OG SER A 14 -1.182 -0.817 9.165 1.00 0.00 O ATOM 0 H SER A 14 -1.543 -0.634 5.214 1.00 0.00 H new ATOM 0 HA SER A 14 0.047 0.541 7.441 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.416 -0.364 7.568 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.683 -1.955 7.512 1.00 0.00 H new ATOM 0 HG SER A 14 -0.358 -1.315 9.347 1.00 0.00 H new