USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -1.99! K(o=-2!,f=-0.61) USER MOD Single : A 21 SER OG : rot 28:sc= 0.383 USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 8 10.884 3.715 -10.109 1.00 30.40 N ATOM 108 CA PHE A 8 11.629 4.123 -11.288 1.00 13.32 C ATOM 109 C PHE A 8 12.293 2.921 -11.961 1.00 20.40 C ATOM 110 O PHE A 8 13.444 3.001 -12.389 1.00 15.24 O ATOM 111 CB PHE A 8 12.714 5.093 -10.817 1.00 3.11 C ATOM 112 CG PHE A 8 13.270 4.778 -9.427 1.00 20.33 C ATOM 113 CD1 PHE A 8 13.350 3.488 -9.003 1.00 65.11 C ATOM 114 CD2 PHE A 8 13.684 5.787 -8.615 1.00 14.34 C ATOM 115 CE1 PHE A 8 13.866 3.195 -7.713 1.00 3.21 C ATOM 116 CE2 PHE A 8 14.199 5.495 -7.324 1.00 64.55 C ATOM 117 CZ PHE A 8 14.280 4.205 -6.901 1.00 31.32 C ATOM 0 HA PHE A 8 10.957 4.584 -12.012 1.00 13.32 H new ATOM 0 HB2 PHE A 8 13.533 5.082 -11.536 1.00 3.11 H new ATOM 0 HB3 PHE A 8 12.306 6.104 -10.813 1.00 3.11 H new ATOM 0 HD1 PHE A 8 13.021 2.686 -9.648 1.00 65.11 H new ATOM 0 HD2 PHE A 8 13.621 6.811 -8.952 1.00 14.34 H new ATOM 0 HE1 PHE A 8 13.930 2.171 -7.377 1.00 3.21 H new ATOM 0 HE2 PHE A 8 14.526 6.297 -6.679 1.00 64.55 H new ATOM 0 HZ PHE A 8 14.673 3.982 -5.920 1.00 31.32 H new ATOM 127 N GLY A 9 11.540 1.833 -12.034 1.00 52.11 N ATOM 128 CA GLY A 9 12.041 0.615 -12.648 1.00 41.30 C ATOM 129 C GLY A 9 10.890 -0.297 -13.076 1.00 51.03 C ATOM 130 O GLY A 9 10.797 -0.680 -14.242 1.00 1.15 O ATOM 0 H GLY A 9 10.586 1.770 -11.678 1.00 52.11 H new ATOM 0 HA2 GLY A 9 12.653 0.866 -13.515 1.00 41.30 H new ATOM 0 HA3 GLY A 9 12.685 0.088 -11.945 1.00 41.30 H new ATOM 134 N LYS A 10 10.042 -0.619 -12.111 1.00 14.22 N ATOM 135 CA LYS A 10 8.900 -1.479 -12.373 1.00 42.13 C ATOM 136 C LYS A 10 7.941 -0.768 -13.330 1.00 71.11 C ATOM 137 O LYS A 10 7.600 -1.303 -14.384 1.00 35.23 O ATOM 138 CB LYS A 10 8.247 -1.918 -11.061 1.00 42.12 C ATOM 139 CG LYS A 10 9.289 -2.054 -9.949 1.00 21.30 C ATOM 140 CD LYS A 10 9.172 -0.906 -8.944 1.00 61.34 C ATOM 141 CE LYS A 10 7.841 -0.968 -8.194 1.00 35.35 C ATOM 142 NZ LYS A 10 7.987 -1.744 -6.942 1.00 21.42 N ATOM 0 H LYS A 10 10.123 -0.300 -11.146 1.00 14.22 H new ATOM 0 HA LYS A 10 9.220 -2.397 -12.865 1.00 42.13 H new ATOM 0 HB2 LYS A 10 7.489 -1.192 -10.767 1.00 42.12 H new ATOM 0 HB3 LYS A 10 7.737 -2.871 -11.205 1.00 42.12 H new ATOM 0 HG2 LYS A 10 9.156 -3.006 -9.436 1.00 21.30 H new ATOM 0 HG3 LYS A 10 10.289 -2.062 -10.382 1.00 21.30 H new ATOM 0 HD2 LYS A 10 9.997 -0.955 -8.233 1.00 61.34 H new ATOM 0 HD3 LYS A 10 9.256 0.048 -9.465 1.00 61.34 H new ATOM 0 HE2 LYS A 10 7.498 0.041 -7.965 1.00 35.35 H new ATOM 0 HE3 LYS A 10 7.081 -1.427 -8.827 1.00 35.35 H new ATOM 0 HZ1 LYS A 10 7.074 -1.776 -6.445 1.00 21.42 H new ATOM 0 HZ2 LYS A 10 8.293 -2.712 -7.167 1.00 21.42 H new ATOM 0 HZ3 LYS A 10 8.697 -1.290 -6.333 1.00 21.42 H new ATOM 155 N SER A 11 7.533 0.427 -12.929 1.00 31.23 N ATOM 156 CA SER A 11 6.620 1.216 -13.737 1.00 54.42 C ATOM 157 C SER A 11 7.175 1.370 -15.155 1.00 10.44 C ATOM 158 O SER A 11 6.415 1.433 -16.120 1.00 31.44 O ATOM 159 CB SER A 11 6.376 2.591 -13.110 1.00 65.33 C ATOM 160 OG SER A 11 5.509 3.394 -13.906 1.00 3.43 O ATOM 0 H SER A 11 7.818 0.868 -12.055 1.00 31.23 H new ATOM 0 HA SER A 11 5.665 0.693 -13.782 1.00 54.42 H new ATOM 0 HB2 SER A 11 5.944 2.465 -12.117 1.00 65.33 H new ATOM 0 HB3 SER A 11 7.329 3.105 -12.980 1.00 65.33 H new ATOM 0 HG SER A 11 5.377 4.262 -13.472 1.00 3.43 H new ATOM 166 N VAL A 12 8.496 1.427 -15.235 1.00 42.31 N ATOM 167 CA VAL A 12 9.162 1.573 -16.518 1.00 62.23 C ATOM 168 C VAL A 12 8.862 0.349 -17.386 1.00 34.23 C ATOM 169 O VAL A 12 8.748 0.461 -18.605 1.00 61.43 O ATOM 170 CB VAL A 12 10.660 1.803 -16.307 1.00 61.33 C ATOM 171 CG1 VAL A 12 11.461 1.353 -17.530 1.00 65.25 C ATOM 172 CG2 VAL A 12 10.948 3.267 -15.971 1.00 50.44 C ATOM 0 H VAL A 12 9.123 1.375 -14.432 1.00 42.31 H new ATOM 0 HA VAL A 12 8.784 2.448 -17.047 1.00 62.23 H new ATOM 0 HB VAL A 12 10.976 1.197 -15.458 1.00 61.33 H new ATOM 0 HG11 VAL A 12 12.522 1.527 -17.354 1.00 65.25 H new ATOM 0 HG12 VAL A 12 11.292 0.290 -17.705 1.00 65.25 H new ATOM 0 HG13 VAL A 12 11.140 1.920 -18.404 1.00 65.25 H new ATOM 0 HG21 VAL A 12 12.020 3.403 -15.826 1.00 50.44 H new ATOM 0 HG22 VAL A 12 10.609 3.902 -16.790 1.00 50.44 H new ATOM 0 HG23 VAL A 12 10.421 3.541 -15.057 1.00 50.44 H new ATOM 182 N ARG A 13 8.741 -0.792 -16.722 1.00 43.32 N ATOM 183 CA ARG A 13 8.456 -2.035 -17.417 1.00 61.44 C ATOM 184 C ARG A 13 7.039 -2.008 -17.994 1.00 63.23 C ATOM 185 O ARG A 13 6.788 -2.570 -19.059 1.00 41.35 O ATOM 186 CB ARG A 13 8.594 -3.235 -16.478 1.00 70.33 C ATOM 187 CG ARG A 13 9.960 -3.237 -15.788 1.00 74.53 C ATOM 188 CD ARG A 13 11.060 -2.781 -16.749 1.00 12.14 C ATOM 189 NE ARG A 13 11.019 -3.591 -17.987 1.00 0.33 N ATOM 190 CZ ARG A 13 11.361 -4.895 -18.050 1.00 22.15 C ATOM 191 NH1 ARG A 13 11.773 -5.549 -16.943 1.00 22.51 N ATOM 192 NH2 ARG A 13 11.287 -5.521 -19.209 1.00 70.13 N ATOM 0 H ARG A 13 8.835 -0.881 -15.710 1.00 43.32 H new ATOM 0 HA ARG A 13 9.179 -2.136 -18.226 1.00 61.44 H new ATOM 0 HB2 ARG A 13 7.804 -3.207 -15.728 1.00 70.33 H new ATOM 0 HB3 ARG A 13 8.466 -4.159 -17.042 1.00 70.33 H new ATOM 0 HG2 ARG A 13 9.934 -2.578 -14.920 1.00 74.53 H new ATOM 0 HG3 ARG A 13 10.185 -4.239 -15.421 1.00 74.53 H new ATOM 0 HD2 ARG A 13 10.929 -1.726 -16.990 1.00 12.14 H new ATOM 0 HD3 ARG A 13 12.035 -2.880 -16.272 1.00 12.14 H new ATOM 0 HE ARG A 13 10.713 -3.135 -18.847 1.00 0.33 H new ATOM 0 HH11 ARG A 13 11.827 -5.057 -16.051 1.00 22.51 H new ATOM 0 HH12 ARG A 13 12.030 -6.535 -16.999 1.00 22.51 H new ATOM 0 HH21 ARG A 13 10.975 -5.019 -20.041 1.00 70.13 H new ATOM 0 HH22 ARG A 13 11.542 -6.507 -19.274 1.00 70.13 H new ATOM 205 N HIS A 14 6.150 -1.349 -17.265 1.00 64.43 N ATOM 206 CA HIS A 14 4.765 -1.242 -17.691 1.00 44.34 C ATOM 207 C HIS A 14 4.653 -0.210 -18.815 1.00 50.33 C ATOM 208 O HIS A 14 3.955 -0.436 -19.803 1.00 4.50 O ATOM 209 CB HIS A 14 3.855 -0.926 -16.503 1.00 54.13 C ATOM 210 CG HIS A 14 2.659 -0.074 -16.856 1.00 35.13 C ATOM 211 ND1 HIS A 14 1.356 -0.531 -16.753 1.00 22.13 N ATOM 212 CD2 HIS A 14 2.581 1.210 -17.310 1.00 24.15 C ATOM 213 CE1 HIS A 14 0.540 0.442 -17.131 1.00 24.10 C ATOM 214 NE2 HIS A 14 1.302 1.520 -17.476 1.00 74.22 N ATOM 0 H HIS A 14 6.362 -0.884 -16.382 1.00 64.43 H new ATOM 0 HA HIS A 14 4.427 -2.199 -18.088 1.00 44.34 H new ATOM 0 HB2 HIS A 14 3.506 -1.862 -16.067 1.00 54.13 H new ATOM 0 HB3 HIS A 14 4.439 -0.416 -15.737 1.00 54.13 H new ATOM 0 HD2 HIS A 14 3.419 1.864 -17.502 1.00 24.15 H new ATOM 0 HE1 HIS A 14 -0.538 0.391 -17.161 1.00 24.10 H new ATOM 0 HE2 HIS A 14 0.947 2.417 -17.807 1.00 74.22 H new ATOM 222 N VAL A 15 5.350 0.901 -18.627 1.00 64.02 N ATOM 223 CA VAL A 15 5.338 1.969 -19.613 1.00 32.51 C ATOM 224 C VAL A 15 6.049 1.494 -20.882 1.00 34.42 C ATOM 225 O VAL A 15 5.663 1.865 -21.989 1.00 70.44 O ATOM 226 CB VAL A 15 5.957 3.236 -19.020 1.00 32.23 C ATOM 227 CG1 VAL A 15 7.450 3.319 -19.342 1.00 50.43 C ATOM 228 CG2 VAL A 15 5.220 4.485 -19.506 1.00 12.31 C ATOM 0 H VAL A 15 5.927 1.085 -17.806 1.00 64.02 H new ATOM 0 HA VAL A 15 4.314 2.222 -19.889 1.00 32.51 H new ATOM 0 HB VAL A 15 5.851 3.186 -17.936 1.00 32.23 H new ATOM 0 HG11 VAL A 15 7.866 4.229 -18.909 1.00 50.43 H new ATOM 0 HG12 VAL A 15 7.961 2.452 -18.924 1.00 50.43 H new ATOM 0 HG13 VAL A 15 7.589 3.336 -20.423 1.00 50.43 H new ATOM 0 HG21 VAL A 15 5.680 5.372 -19.070 1.00 12.31 H new ATOM 0 HG22 VAL A 15 5.280 4.543 -20.593 1.00 12.31 H new ATOM 0 HG23 VAL A 15 4.175 4.432 -19.202 1.00 12.31 H new ATOM 238 N VAL A 16 7.074 0.680 -20.678 1.00 21.10 N ATOM 239 CA VAL A 16 7.842 0.150 -21.792 1.00 2.41 C ATOM 240 C VAL A 16 6.898 -0.553 -22.768 1.00 74.44 C ATOM 241 O VAL A 16 7.040 -0.417 -23.982 1.00 70.15 O ATOM 242 CB VAL A 16 8.955 -0.763 -21.273 1.00 52.02 C ATOM 243 CG1 VAL A 16 9.384 -1.767 -22.345 1.00 21.02 C ATOM 244 CG2 VAL A 16 10.149 0.055 -20.778 1.00 22.11 C ATOM 0 H VAL A 16 7.391 0.374 -19.758 1.00 21.10 H new ATOM 0 HA VAL A 16 8.331 0.957 -22.338 1.00 2.41 H new ATOM 0 HB VAL A 16 8.561 -1.325 -20.426 1.00 52.02 H new ATOM 0 HG11 VAL A 16 10.176 -2.404 -21.951 1.00 21.02 H new ATOM 0 HG12 VAL A 16 8.531 -2.383 -22.629 1.00 21.02 H new ATOM 0 HG13 VAL A 16 9.751 -1.230 -23.220 1.00 21.02 H new ATOM 0 HG21 VAL A 16 10.926 -0.618 -20.415 1.00 22.11 H new ATOM 0 HG22 VAL A 16 10.544 0.655 -21.598 1.00 22.11 H new ATOM 0 HG23 VAL A 16 9.830 0.711 -19.968 1.00 22.11 H new ATOM 254 N ASP A 17 5.954 -1.291 -22.201 1.00 40.45 N ATOM 255 CA ASP A 17 4.986 -2.016 -23.007 1.00 22.02 C ATOM 256 C ASP A 17 4.007 -1.023 -23.636 1.00 73.42 C ATOM 257 O ASP A 17 3.416 -1.304 -24.678 1.00 20.51 O ATOM 258 CB ASP A 17 4.181 -2.996 -22.151 1.00 4.12 C ATOM 259 CG ASP A 17 3.600 -4.191 -22.909 1.00 53.53 C ATOM 260 OD1 ASP A 17 4.146 -4.623 -23.935 1.00 54.34 O ATOM 261 OD2 ASP A 17 2.525 -4.689 -22.399 1.00 71.32 O ATOM 0 H ASP A 17 5.839 -1.402 -21.194 1.00 40.45 H new ATOM 0 HA ASP A 17 5.531 -2.569 -23.772 1.00 22.02 H new ATOM 0 HB2 ASP A 17 4.822 -3.369 -21.352 1.00 4.12 H new ATOM 0 HB3 ASP A 17 3.363 -2.454 -21.677 1.00 4.12 H new ATOM 267 N ALA A 18 3.865 0.117 -22.977 1.00 52.34 N ATOM 268 CA ALA A 18 2.967 1.153 -23.459 1.00 41.34 C ATOM 269 C ALA A 18 3.443 1.637 -24.830 1.00 44.44 C ATOM 270 O ALA A 18 2.639 2.072 -25.653 1.00 71.02 O ATOM 271 CB ALA A 18 2.897 2.286 -22.433 1.00 74.12 C ATOM 0 H ALA A 18 4.357 0.346 -22.113 1.00 52.34 H new ATOM 0 HA ALA A 18 1.958 0.760 -23.580 1.00 41.34 H new ATOM 0 HB1 ALA A 18 2.224 3.063 -22.794 1.00 74.12 H new ATOM 0 HB2 ALA A 18 2.526 1.896 -21.485 1.00 74.12 H new ATOM 0 HB3 ALA A 18 3.892 2.707 -22.287 1.00 74.12 H new ATOM 277 N ILE A 19 4.749 1.546 -25.034 1.00 5.23 N ATOM 278 CA ILE A 19 5.343 1.970 -26.291 1.00 34.52 C ATOM 279 C ILE A 19 4.677 1.215 -27.443 1.00 62.34 C ATOM 280 O ILE A 19 4.643 1.703 -28.572 1.00 32.31 O ATOM 281 CB ILE A 19 6.863 1.808 -26.247 1.00 4.41 C ATOM 282 CG1 ILE A 19 7.456 2.529 -25.034 1.00 63.13 C ATOM 283 CG2 ILE A 19 7.502 2.272 -27.558 1.00 30.22 C ATOM 284 CD1 ILE A 19 6.769 3.877 -24.807 1.00 73.32 C ATOM 0 H ILE A 19 5.413 1.185 -24.349 1.00 5.23 H new ATOM 0 HA ILE A 19 5.164 3.032 -26.459 1.00 34.52 H new ATOM 0 HB ILE A 19 7.091 0.748 -26.135 1.00 4.41 H new ATOM 0 HG12 ILE A 19 7.345 1.906 -24.146 1.00 63.13 H new ATOM 0 HG13 ILE A 19 8.525 2.682 -25.184 1.00 63.13 H new ATOM 0 HG21 ILE A 19 8.583 2.146 -27.500 1.00 30.22 H new ATOM 0 HG22 ILE A 19 7.111 1.677 -28.384 1.00 30.22 H new ATOM 0 HG23 ILE A 19 7.267 3.323 -27.725 1.00 30.22 H new ATOM 0 HD11 ILE A 19 7.209 4.368 -23.939 1.00 73.32 H new ATOM 0 HD12 ILE A 19 6.903 4.506 -25.687 1.00 73.32 H new ATOM 0 HD13 ILE A 19 5.705 3.718 -24.633 1.00 73.32 H new ATOM 296 N GLY A 20 4.165 0.036 -27.119 1.00 41.54 N ATOM 297 CA GLY A 20 3.503 -0.791 -28.114 1.00 13.43 C ATOM 298 C GLY A 20 2.004 -0.901 -27.825 1.00 22.13 C ATOM 299 O GLY A 20 1.214 -1.179 -28.725 1.00 73.31 O ATOM 0 H GLY A 20 4.195 -0.366 -26.182 1.00 41.54 H new ATOM 0 HA2 GLY A 20 3.656 -0.366 -29.106 1.00 13.43 H new ATOM 0 HA3 GLY A 20 3.950 -1.785 -28.121 1.00 13.43 H new ATOM 303 N SER A 21 1.659 -0.678 -26.565 1.00 52.43 N ATOM 304 CA SER A 21 0.269 -0.749 -26.146 1.00 43.45 C ATOM 305 C SER A 21 -0.428 0.586 -26.419 1.00 73.41 C ATOM 306 O SER A 21 -1.641 0.703 -26.248 1.00 23.31 O ATOM 307 CB SER A 21 0.159 -1.112 -24.665 1.00 33.35 C ATOM 308 OG SER A 21 1.141 -2.068 -24.275 1.00 21.14 O ATOM 0 H SER A 21 2.318 -0.448 -25.821 1.00 52.43 H new ATOM 0 HA SER A 21 -0.223 -1.533 -26.722 1.00 43.45 H new ATOM 0 HB2 SER A 21 0.271 -0.211 -24.062 1.00 33.35 H new ATOM 0 HB3 SER A 21 -0.835 -1.510 -24.462 1.00 33.35 H new ATOM 0 HG SER A 21 1.932 -1.975 -24.845 1.00 21.14 H new ATOM 314 N VAL A 22 0.368 1.558 -26.839 1.00 13.02 N ATOM 315 CA VAL A 22 -0.158 2.879 -27.137 1.00 0.43 C ATOM 316 C VAL A 22 -1.244 2.762 -28.208 1.00 33.23 C ATOM 317 O VAL A 22 -2.238 3.486 -28.171 1.00 32.40 O ATOM 318 CB VAL A 22 0.981 3.817 -27.541 1.00 65.15 C ATOM 319 CG1 VAL A 22 1.938 3.128 -28.517 1.00 54.32 C ATOM 320 CG2 VAL A 22 0.437 5.118 -28.134 1.00 14.22 C ATOM 0 H VAL A 22 1.373 1.457 -26.980 1.00 13.02 H new ATOM 0 HA VAL A 22 -0.621 3.314 -26.251 1.00 0.43 H new ATOM 0 HB VAL A 22 1.542 4.069 -26.641 1.00 65.15 H new ATOM 0 HG11 VAL A 22 2.739 3.816 -28.789 1.00 54.32 H new ATOM 0 HG12 VAL A 22 2.365 2.243 -28.045 1.00 54.32 H new ATOM 0 HG13 VAL A 22 1.393 2.833 -29.414 1.00 54.32 H new ATOM 0 HG21 VAL A 22 1.268 5.766 -28.413 1.00 14.22 H new ATOM 0 HG22 VAL A 22 -0.160 4.893 -29.018 1.00 14.22 H new ATOM 0 HG23 VAL A 22 -0.185 5.623 -27.395 1.00 14.22 H new ATOM 330 N ALA A 23 -1.018 1.844 -29.136 1.00 51.33 N ATOM 331 CA ALA A 23 -1.965 1.623 -30.216 1.00 32.53 C ATOM 332 C ALA A 23 -3.212 0.931 -29.660 1.00 51.33 C ATOM 333 O ALA A 23 -4.255 0.908 -30.311 1.00 54.34 O ATOM 334 CB ALA A 23 -1.294 0.811 -31.325 1.00 60.33 C ATOM 0 H ALA A 23 -0.193 1.245 -29.163 1.00 51.33 H new ATOM 0 HA ALA A 23 -2.280 2.571 -30.651 1.00 32.53 H new ATOM 0 HB1 ALA A 23 -2.004 0.645 -32.135 1.00 60.33 H new ATOM 0 HB2 ALA A 23 -0.431 1.358 -31.705 1.00 60.33 H new ATOM 0 HB3 ALA A 23 -0.968 -0.150 -30.926 1.00 60.33 H new