USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 hydrogens (14 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 10 GLN : amide:sc= -12.8! C(o=-13!,f=-21!) USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= -4.36! (180deg=-7.59!) USER MOD Single : A 19 THR OG1 : rot -59:sc= -2.94! USER MOD Single : A 23 LYS NZ :NH3+ -135:sc= -0.0612 (180deg=-0.645) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 9 18.552 -5.014 -4.251 1.00 0.00 N ATOM 4 N GLN A 10 16.222 -5.532 -2.741 1.00 0.00 N ATOM 5 CA GLN A 10 17.248 -6.564 -2.873 1.00 0.00 C ATOM 6 C GLN A 10 18.224 -6.254 -4.008 1.00 0.00 C ATOM 7 O GLN A 10 18.699 -7.163 -4.689 1.00 0.00 O ATOM 8 CB GLN A 10 16.628 -7.949 -3.099 1.00 0.00 C ATOM 9 CG GLN A 10 15.689 -8.296 -1.941 1.00 0.00 C ATOM 10 CD GLN A 10 14.423 -7.438 -1.943 1.00 0.00 C ATOM 11 OE1 GLN A 10 13.620 -7.539 -1.025 1.00 0.00 O ATOM 12 NE2 GLN A 10 14.137 -6.680 -2.957 1.00 0.00 N ATOM 0 HA GLN A 10 17.799 -6.571 -1.932 1.00 0.00 H new ATOM 0 HB2 GLN A 10 16.078 -7.962 -4.040 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.414 -8.700 -3.179 1.00 0.00 H new ATOM 0 HG2 GLN A 10 15.412 -9.348 -2.004 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.215 -8.161 -0.996 1.00 0.00 H new ATOM 0 HE21 GLN A 10 14.799 -6.588 -3.728 1.00 0.00 H new ATOM 0 HE22 GLN A 10 13.251 -6.176 -2.983 1.00 0.00 H new ATOM 21 N LYS A 11 15.261 -2.466 -3.494 1.00 0.00 N ATOM 22 CA LYS A 11 14.695 -3.811 -3.536 1.00 0.00 C ATOM 23 C LYS A 11 15.766 -4.860 -3.806 1.00 0.00 C ATOM 24 O LYS A 11 16.164 -5.062 -4.954 1.00 0.00 O ATOM 25 CB LYS A 11 13.617 -3.899 -4.606 1.00 0.00 C ATOM 26 CG LYS A 11 12.515 -2.885 -4.281 1.00 0.00 C ATOM 27 CD LYS A 11 11.392 -2.879 -5.340 1.00 0.00 C ATOM 28 CE LYS A 11 10.668 -4.233 -5.420 1.00 0.00 C ATOM 29 NZ LYS A 11 11.585 -5.307 -5.890 1.00 0.00 N ATOM 0 HA LYS A 11 14.256 -4.012 -2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.042 -3.692 -5.588 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.204 -4.907 -4.643 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.089 -3.116 -3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.951 -1.888 -4.211 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.672 -2.097 -5.100 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.814 -2.636 -6.315 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.270 -4.494 -4.439 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.818 -4.154 -6.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.064 -5.963 -6.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.372 -4.883 -6.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.961 -5.826 -5.071 1.00 0.00 H new ATOM 43 N PHE A 12 15.607 0.112 -3.578 1.00 0.00 N ATOM 44 CA PHE A 12 16.770 -0.690 -3.922 1.00 0.00 C ATOM 45 C PHE A 12 16.361 -2.121 -4.139 1.00 0.00 C ATOM 46 O PHE A 12 17.027 -2.879 -4.845 1.00 0.00 O ATOM 47 CB PHE A 12 17.783 -0.587 -2.773 1.00 0.00 C ATOM 48 CG PHE A 12 17.116 -1.047 -1.487 1.00 0.00 C ATOM 49 CD1 PHE A 12 16.760 -2.394 -1.302 1.00 0.00 C ATOM 50 CD2 PHE A 12 16.771 -0.099 -0.515 1.00 0.00 C ATOM 51 CE1 PHE A 12 16.074 -2.785 -0.149 1.00 0.00 C ATOM 52 CE2 PHE A 12 16.096 -0.495 0.644 1.00 0.00 C ATOM 53 CZ PHE A 12 15.746 -1.833 0.825 1.00 0.00 C ATOM 0 HA PHE A 12 17.222 -0.325 -4.844 1.00 0.00 H new ATOM 0 HB2 PHE A 12 18.658 -1.202 -2.985 1.00 0.00 H new ATOM 0 HB3 PHE A 12 18.133 0.440 -2.670 1.00 0.00 H new ATOM 0 HD1 PHE A 12 17.017 -3.128 -2.052 1.00 0.00 H new ATOM 0 HD2 PHE A 12 17.027 0.940 -0.661 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.797 -3.819 -0.009 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.846 0.235 1.399 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.221 -2.136 1.719 1.00 0.00 H new ATOM 63 N ILE A 13 14.147 2.876 -3.517 1.00 0.00 N ATOM 64 CA ILE A 13 13.713 1.535 -3.899 1.00 0.00 C ATOM 65 C ILE A 13 14.884 0.754 -4.487 1.00 0.00 C ATOM 66 O ILE A 13 15.132 0.725 -5.688 1.00 0.00 O ATOM 67 CB ILE A 13 12.516 1.631 -4.868 1.00 0.00 C ATOM 68 CG1 ILE A 13 12.860 2.480 -6.108 1.00 0.00 C ATOM 69 CG2 ILE A 13 11.333 2.273 -4.136 1.00 0.00 C ATOM 70 CD1 ILE A 13 11.646 2.538 -7.041 1.00 0.00 C ATOM 0 HA ILE A 13 13.375 0.987 -3.020 1.00 0.00 H new ATOM 0 HB ILE A 13 12.265 0.624 -5.202 1.00 0.00 H new ATOM 0 HG12 ILE A 13 13.147 3.487 -5.804 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.714 2.049 -6.631 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.482 2.345 -4.813 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.062 1.661 -3.276 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.613 3.271 -3.797 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.889 3.138 -7.918 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.380 1.529 -7.355 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.804 2.988 -6.515 1.00 0.00 H new ATOM 82 N ARG A 14 13.787 5.444 -1.303 1.00 0.00 N ATOM 83 CA ARG A 14 14.777 4.666 -2.018 1.00 0.00 C ATOM 84 C ARG A 14 14.300 3.231 -2.243 1.00 0.00 C ATOM 85 O ARG A 14 14.100 2.455 -1.297 1.00 0.00 O ATOM 86 CB ARG A 14 16.104 4.674 -1.245 1.00 0.00 C ATOM 87 CG ARG A 14 17.173 3.816 -1.945 1.00 0.00 C ATOM 88 CD ARG A 14 17.464 4.335 -3.357 1.00 0.00 C ATOM 89 NE ARG A 14 17.918 5.721 -3.305 1.00 0.00 N ATOM 90 CZ ARG A 14 18.217 6.388 -4.416 1.00 0.00 C ATOM 91 NH1 ARG A 14 18.112 5.803 -5.577 1.00 0.00 N ATOM 92 NH2 ARG A 14 18.616 7.628 -4.345 1.00 0.00 N ATOM 0 HA ARG A 14 14.929 5.122 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 14 16.464 5.698 -1.150 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.940 4.299 -0.235 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.090 3.822 -1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 14 16.835 2.781 -1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.224 3.714 -3.830 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.566 4.262 -3.971 1.00 0.00 H new ATOM 0 HE ARG A 14 18.007 6.186 -2.402 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.800 4.833 -5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.341 6.315 -6.429 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.699 8.086 -3.437 1.00 0.00 H new ATOM 0 HH22 ARG A 14 18.845 8.140 -5.197 1.00 0.00 H new ATOM 106 N VAL A 15 13.195 7.611 1.018 1.00 0.00 N ATOM 107 CA VAL A 15 12.832 7.484 -0.390 1.00 0.00 C ATOM 108 C VAL A 15 13.929 6.758 -1.159 1.00 0.00 C ATOM 109 O VAL A 15 14.889 7.376 -1.615 1.00 0.00 O ATOM 110 CB VAL A 15 12.605 8.872 -1.007 1.00 0.00 C ATOM 111 CG1 VAL A 15 13.895 9.724 -0.909 1.00 0.00 C ATOM 112 CG2 VAL A 15 12.197 8.705 -2.478 1.00 0.00 C ATOM 0 HA VAL A 15 11.910 6.906 -0.455 1.00 0.00 H new ATOM 0 HB VAL A 15 11.813 9.384 -0.461 1.00 0.00 H new ATOM 0 HG11 VAL A 15 13.718 10.705 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 15 14.174 9.843 0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 15 14.702 9.225 -1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.034 9.686 -2.924 1.00 0.00 H new ATOM 0 HG22 VAL A 15 12.989 8.188 -3.019 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.278 8.122 -2.537 1.00 0.00 H new HETATM 122 C7 4FU A 16 10.487 8.499 4.134 1.00 0.00 C HETATM 123 C8 4FU A 16 11.908 9.068 4.157 1.00 0.00 C HETATM 124 C9 4FU A 16 11.900 10.472 3.574 1.00 0.00 C HETATM 125 C11 4FU A 16 13.306 11.052 3.613 1.00 0.00 C HETATM 126 C12 4FU A 16 14.245 10.168 2.808 1.00 0.00 C HETATM 127 C13 4FU A 16 14.247 8.763 3.389 1.00 0.00 C HETATM 128 C14 4FU A 16 12.842 8.181 3.347 1.00 0.00 C HETATM 129 C15 4FU A 16 12.361 8.098 1.897 1.00 0.00 C HETATM 130 OAB 4FU A 16 11.229 8.473 1.594 1.00 0.00 O HETATM 131 O1 4FU A 16 9.575 9.098 4.701 1.00 0.00 O ATOM 142 N GLY A 17 10.288 7.372 3.499 1.00 0.00 N ATOM 143 CA GLY A 17 8.963 6.762 3.429 1.00 0.00 C ATOM 144 C GLY A 17 8.903 5.699 2.337 1.00 0.00 C ATOM 145 O GLY A 17 8.539 4.552 2.596 1.00 0.00 O ATOM 0 HA2 GLY A 17 8.715 6.314 4.391 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.216 7.531 3.233 1.00 0.00 H new ATOM 149 N VAL A 18 9.254 6.088 1.112 1.00 0.00 N ATOM 150 CA VAL A 18 9.226 5.156 -0.014 1.00 0.00 C ATOM 151 C VAL A 18 10.516 4.343 -0.069 1.00 0.00 C ATOM 152 O VAL A 18 11.000 3.982 -1.139 1.00 0.00 O ATOM 153 CB VAL A 18 9.012 5.929 -1.326 1.00 0.00 C ATOM 154 CG1 VAL A 18 8.966 4.959 -2.531 1.00 0.00 C ATOM 155 CG2 VAL A 18 7.691 6.703 -1.226 1.00 0.00 C ATOM 0 H VAL A 18 9.558 7.032 0.875 1.00 0.00 H new ATOM 0 HA VAL A 18 8.397 4.462 0.122 1.00 0.00 H new ATOM 0 HB VAL A 18 9.842 6.619 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.814 5.526 -3.449 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.907 4.412 -2.594 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.145 4.254 -2.400 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.523 7.258 -2.149 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.870 6.003 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.740 7.399 -0.388 1.00 0.00 H new ATOM 165 N THR A 19 11.050 4.036 1.109 1.00 0.00 N ATOM 166 CA THR A 19 12.274 3.236 1.225 1.00 0.00 C ATOM 167 C THR A 19 11.965 1.980 2.019 1.00 0.00 C ATOM 168 O THR A 19 11.367 2.070 3.092 1.00 0.00 O ATOM 169 CB THR A 19 13.370 4.043 1.927 1.00 0.00 C ATOM 170 OG1 THR A 19 13.648 5.215 1.173 1.00 0.00 O ATOM 171 CG2 THR A 19 14.637 3.196 2.044 1.00 0.00 C ATOM 0 H THR A 19 10.656 4.329 2.003 1.00 0.00 H new ATOM 0 HA THR A 19 12.629 2.966 0.230 1.00 0.00 H new ATOM 0 HB THR A 19 13.032 4.323 2.925 1.00 0.00 H new ATOM 0 HG1 THR A 19 13.936 4.963 0.271 1.00 0.00 H new ATOM 0 HG21 THR A 19 15.415 3.773 2.544 1.00 0.00 H new ATOM 0 HG22 THR A 19 14.422 2.298 2.623 1.00 0.00 H new ATOM 0 HG23 THR A 19 14.978 2.913 1.048 1.00 0.00 H new ATOM 179 N ILE A 20 12.330 0.798 1.506 1.00 0.00 N ATOM 180 CA ILE A 20 11.992 -0.416 2.259 1.00 0.00 C ATOM 181 C ILE A 20 12.706 -1.677 1.762 1.00 0.00 C ATOM 182 O ILE A 20 13.090 -1.795 0.599 1.00 0.00 O ATOM 183 CB ILE A 20 10.469 -0.615 2.172 1.00 0.00 C ATOM 184 CG1 ILE A 20 10.004 -1.819 3.010 1.00 0.00 C ATOM 185 CG2 ILE A 20 10.080 -0.852 0.713 1.00 0.00 C ATOM 186 CD1 ILE A 20 10.326 -1.594 4.494 1.00 0.00 C ATOM 0 H ILE A 20 12.829 0.657 0.627 1.00 0.00 H new ATOM 0 HA ILE A 20 12.329 -0.272 3.285 1.00 0.00 H new ATOM 0 HB ILE A 20 9.988 0.281 2.564 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.932 -1.967 2.882 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.495 -2.726 2.658 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.002 -0.994 0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.372 0.010 0.114 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.588 -1.742 0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.991 -2.454 5.073 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.402 -1.470 4.618 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.814 -0.698 4.846 1.00 0.00 H new ATOM 198 N ARG A 21 12.844 -2.621 2.698 1.00 0.00 N ATOM 199 CA ARG A 21 13.470 -3.925 2.474 1.00 0.00 C ATOM 200 C ARG A 21 12.396 -5.010 2.487 1.00 0.00 C ATOM 201 O ARG A 21 12.084 -5.584 3.531 1.00 0.00 O ATOM 202 CB ARG A 21 14.479 -4.145 3.616 1.00 0.00 C ATOM 203 CG ARG A 21 15.119 -5.536 3.598 1.00 0.00 C ATOM 204 CD ARG A 21 15.901 -5.837 2.307 1.00 0.00 C ATOM 205 NE ARG A 21 16.943 -4.847 2.071 1.00 0.00 N ATOM 206 CZ ARG A 21 17.800 -4.976 1.066 1.00 0.00 C ATOM 207 NH1 ARG A 21 17.822 -6.075 0.368 1.00 0.00 N ATOM 208 NH2 ARG A 21 18.637 -4.012 0.796 1.00 0.00 N ATOM 0 H ARG A 21 12.515 -2.495 3.655 1.00 0.00 H new ATOM 0 HA ARG A 21 13.978 -3.965 1.510 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.263 -3.391 3.549 1.00 0.00 H new ATOM 0 HB3 ARG A 21 13.975 -3.997 4.571 1.00 0.00 H new ATOM 0 HG2 ARG A 21 15.792 -5.628 4.451 1.00 0.00 H new ATOM 0 HG3 ARG A 21 14.339 -6.287 3.724 1.00 0.00 H new ATOM 0 HD2 ARG A 21 16.348 -6.829 2.374 1.00 0.00 H new ATOM 0 HD3 ARG A 21 15.215 -5.854 1.460 1.00 0.00 H new ATOM 0 HE ARG A 21 17.015 -4.039 2.690 1.00 0.00 H new ATOM 0 HH11 ARG A 21 17.181 -6.836 0.594 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.480 -6.175 -0.405 1.00 0.00 H new ATOM 0 HH21 ARG A 21 18.632 -3.160 1.357 1.00 0.00 H new ATOM 0 HH22 ARG A 21 19.296 -4.110 0.024 1.00 0.00 H new ATOM 222 N GLU A 22 11.833 -5.273 1.310 1.00 0.00 N ATOM 223 CA GLU A 22 10.787 -6.275 1.164 1.00 0.00 C ATOM 224 C GLU A 22 11.333 -7.660 1.480 1.00 0.00 C ATOM 225 O GLU A 22 10.647 -8.477 2.094 1.00 0.00 O ATOM 226 CB GLU A 22 10.233 -6.243 -0.270 1.00 0.00 C ATOM 227 CG GLU A 22 9.118 -7.285 -0.437 1.00 0.00 C ATOM 228 CD GLU A 22 7.979 -7.002 0.537 1.00 0.00 C ATOM 229 OE1 GLU A 22 7.416 -5.923 0.463 1.00 0.00 O ATOM 230 OE2 GLU A 22 7.685 -7.870 1.343 1.00 0.00 O ATOM 0 H GLU A 22 12.087 -4.802 0.442 1.00 0.00 H new ATOM 0 HA GLU A 22 9.983 -6.050 1.865 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.847 -5.249 -0.495 1.00 0.00 H new ATOM 0 HB3 GLU A 22 11.035 -6.442 -0.981 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.744 -7.266 -1.460 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.516 -8.285 -0.262 1.00 0.00 H new ATOM 237 N LYS A 23 12.572 -7.899 1.037 1.00 0.00 N ATOM 238 CA LYS A 23 13.279 -9.140 1.213 1.00 0.00 C ATOM 239 C LYS A 23 12.564 -10.119 2.148 1.00 0.00 C ATOM 240 O LYS A 23 12.270 -9.786 3.297 1.00 0.00 O ATOM 241 CB LYS A 23 14.658 -8.781 1.750 1.00 0.00 C ATOM 242 CG LYS A 23 15.503 -10.021 2.013 1.00 0.00 C ATOM 243 CD LYS A 23 15.735 -10.816 0.725 1.00 0.00 C ATOM 244 CE LYS A 23 16.592 -12.030 1.032 1.00 0.00 C ATOM 245 NZ LYS A 23 17.922 -11.605 1.560 1.00 0.00 N ATOM 0 H LYS A 23 13.115 -7.200 0.531 1.00 0.00 H new ATOM 0 HA LYS A 23 13.339 -9.661 0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 23 15.170 -8.137 1.035 1.00 0.00 H new ATOM 0 HB3 LYS A 23 14.552 -8.211 2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 23 16.462 -9.727 2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 23 15.007 -10.653 2.749 1.00 0.00 H new ATOM 0 HD2 LYS A 23 14.781 -11.128 0.300 1.00 0.00 H new ATOM 0 HD3 LYS A 23 16.226 -10.189 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 23 16.089 -12.664 1.762 1.00 0.00 H new ATOM 0 HE3 LYS A 23 16.725 -12.627 0.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 18.672 -12.156 1.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 18.065 -10.593 1.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 17.957 -11.769 2.586 1.00 0.00 H new HETATM 259 N NH2 A 24 12.265 -11.314 1.719 1.00 0.00 N TER 262 NH2 A 24