USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=4 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+ 165:sc= -0.0138 (180deg=-0.203) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.647 F(o=-2!,f=-0.65) USER MOD Single : A 21 SER OG : rot -12:sc= -1.57! USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 8 10.555 3.226 -10.701 1.00 73.23 N ATOM 108 CA PHE A 8 11.591 3.588 -11.653 1.00 63.10 C ATOM 109 C PHE A 8 12.186 2.344 -12.316 1.00 23.34 C ATOM 110 O PHE A 8 13.399 2.256 -12.504 1.00 54.11 O ATOM 111 CB PHE A 8 12.689 4.307 -10.867 1.00 22.35 C ATOM 112 CG PHE A 8 12.920 3.743 -9.463 1.00 62.21 C ATOM 113 CD1 PHE A 8 12.618 2.444 -9.194 1.00 3.32 C ATOM 114 CD2 PHE A 8 13.427 4.540 -8.485 1.00 25.01 C ATOM 115 CE1 PHE A 8 12.833 1.921 -7.891 1.00 73.13 C ATOM 116 CE2 PHE A 8 13.642 4.017 -7.182 1.00 71.55 C ATOM 117 CZ PHE A 8 13.340 2.718 -6.913 1.00 40.11 C ATOM 0 HA PHE A 8 11.172 4.219 -12.437 1.00 63.10 H new ATOM 0 HB2 PHE A 8 13.621 4.249 -11.429 1.00 22.35 H new ATOM 0 HB3 PHE A 8 12.431 5.363 -10.785 1.00 22.35 H new ATOM 0 HD1 PHE A 8 12.215 1.811 -9.971 1.00 3.32 H new ATOM 0 HD2 PHE A 8 13.666 5.571 -8.699 1.00 25.01 H new ATOM 0 HE1 PHE A 8 12.594 0.890 -7.677 1.00 73.13 H new ATOM 0 HE2 PHE A 8 14.045 4.650 -6.405 1.00 71.55 H new ATOM 0 HZ PHE A 8 13.503 2.320 -5.922 1.00 40.11 H new ATOM 127 N GLY A 9 11.306 1.412 -12.651 1.00 15.43 N ATOM 128 CA GLY A 9 11.729 0.177 -13.288 1.00 55.12 C ATOM 129 C GLY A 9 10.522 -0.670 -13.698 1.00 12.32 C ATOM 130 O GLY A 9 10.402 -1.067 -14.856 1.00 12.42 O ATOM 0 H GLY A 9 10.301 1.488 -12.493 1.00 15.43 H new ATOM 0 HA2 GLY A 9 12.333 0.405 -14.166 1.00 55.12 H new ATOM 0 HA3 GLY A 9 12.361 -0.391 -12.605 1.00 55.12 H new ATOM 134 N LYS A 10 9.658 -0.921 -12.725 1.00 23.50 N ATOM 135 CA LYS A 10 8.465 -1.714 -12.970 1.00 2.13 C ATOM 136 C LYS A 10 7.545 -0.959 -13.931 1.00 0.31 C ATOM 137 O LYS A 10 7.173 -1.482 -14.980 1.00 64.22 O ATOM 138 CB LYS A 10 7.795 -2.095 -11.648 1.00 73.03 C ATOM 139 CG LYS A 10 8.831 -2.261 -10.535 1.00 44.13 C ATOM 140 CD LYS A 10 8.793 -1.075 -9.569 1.00 62.13 C ATOM 141 CE LYS A 10 7.497 -1.072 -8.756 1.00 24.22 C ATOM 142 NZ LYS A 10 7.489 -2.194 -7.791 1.00 33.41 N ATOM 0 H LYS A 10 9.760 -0.589 -11.766 1.00 23.50 H new ATOM 0 HA LYS A 10 8.725 -2.656 -13.452 1.00 2.13 H new ATOM 0 HB2 LYS A 10 7.074 -1.327 -11.367 1.00 73.03 H new ATOM 0 HB3 LYS A 10 7.238 -3.024 -11.773 1.00 73.03 H new ATOM 0 HG2 LYS A 10 8.639 -3.185 -9.990 1.00 44.13 H new ATOM 0 HG3 LYS A 10 9.827 -2.348 -10.970 1.00 44.13 H new ATOM 0 HD2 LYS A 10 9.649 -1.122 -8.896 1.00 62.13 H new ATOM 0 HD3 LYS A 10 8.878 -0.143 -10.128 1.00 62.13 H new ATOM 0 HE2 LYS A 10 7.397 -0.126 -8.224 1.00 24.22 H new ATOM 0 HE3 LYS A 10 6.641 -1.154 -9.425 1.00 24.22 H new ATOM 0 HZ1 LYS A 10 6.742 -2.039 -7.084 1.00 33.41 H new ATOM 0 HZ2 LYS A 10 7.308 -3.085 -8.296 1.00 33.41 H new ATOM 0 HZ3 LYS A 10 8.412 -2.248 -7.314 1.00 33.41 H new ATOM 155 N SER A 11 7.204 0.260 -13.538 1.00 71.22 N ATOM 156 CA SER A 11 6.334 1.092 -14.352 1.00 2.21 C ATOM 157 C SER A 11 6.915 1.236 -15.760 1.00 2.41 C ATOM 158 O SER A 11 6.172 1.331 -16.735 1.00 70.35 O ATOM 159 CB SER A 11 6.137 2.469 -13.715 1.00 51.55 C ATOM 160 OG SER A 11 5.008 3.151 -14.257 1.00 23.15 O ATOM 0 H SER A 11 7.514 0.691 -12.667 1.00 71.22 H new ATOM 0 HA SER A 11 5.359 0.608 -14.416 1.00 2.21 H new ATOM 0 HB2 SER A 11 6.010 2.356 -12.638 1.00 51.55 H new ATOM 0 HB3 SER A 11 7.033 3.071 -13.869 1.00 51.55 H new ATOM 0 HG SER A 11 4.915 4.025 -13.824 1.00 23.15 H new ATOM 166 N VAL A 12 8.239 1.249 -15.821 1.00 13.12 N ATOM 167 CA VAL A 12 8.928 1.380 -17.093 1.00 41.22 C ATOM 168 C VAL A 12 8.567 0.193 -17.989 1.00 0.34 C ATOM 169 O VAL A 12 8.477 0.335 -19.207 1.00 41.21 O ATOM 170 CB VAL A 12 10.434 1.517 -16.861 1.00 2.34 C ATOM 171 CG1 VAL A 12 11.222 1.082 -18.098 1.00 32.32 C ATOM 172 CG2 VAL A 12 10.798 2.947 -16.454 1.00 22.52 C ATOM 0 H VAL A 12 8.852 1.171 -15.010 1.00 13.12 H new ATOM 0 HA VAL A 12 8.608 2.286 -17.608 1.00 41.22 H new ATOM 0 HB VAL A 12 10.708 0.854 -16.040 1.00 2.34 H new ATOM 0 HG11 VAL A 12 12.290 1.190 -17.906 1.00 32.32 H new ATOM 0 HG12 VAL A 12 10.997 0.040 -18.325 1.00 32.32 H new ATOM 0 HG13 VAL A 12 10.941 1.706 -18.946 1.00 32.32 H new ATOM 0 HG21 VAL A 12 11.874 3.017 -16.295 1.00 22.52 H new ATOM 0 HG22 VAL A 12 10.502 3.637 -17.244 1.00 22.52 H new ATOM 0 HG23 VAL A 12 10.277 3.207 -15.532 1.00 22.52 H new ATOM 182 N ARG A 13 8.370 -0.950 -17.350 1.00 31.53 N ATOM 183 CA ARG A 13 8.021 -2.161 -18.073 1.00 74.32 C ATOM 184 C ARG A 13 6.618 -2.036 -18.672 1.00 20.24 C ATOM 185 O ARG A 13 6.350 -2.563 -19.750 1.00 44.14 O ATOM 186 CB ARG A 13 8.069 -3.384 -17.155 1.00 72.54 C ATOM 187 CG ARG A 13 9.437 -3.511 -16.482 1.00 71.22 C ATOM 188 CD ARG A 13 10.557 -3.075 -17.429 1.00 54.33 C ATOM 189 NE ARG A 13 10.491 -3.856 -18.684 1.00 65.52 N ATOM 190 CZ ARG A 13 10.785 -5.171 -18.773 1.00 65.12 C ATOM 191 NH1 ARG A 13 11.168 -5.863 -17.679 1.00 61.10 N ATOM 192 NH2 ARG A 13 10.693 -5.770 -19.946 1.00 44.41 N ATOM 0 H ARG A 13 8.445 -1.063 -16.339 1.00 31.53 H new ATOM 0 HA ARG A 13 8.751 -2.292 -18.872 1.00 74.32 H new ATOM 0 HB2 ARG A 13 7.292 -3.303 -16.395 1.00 72.54 H new ATOM 0 HB3 ARG A 13 7.858 -4.285 -17.732 1.00 72.54 H new ATOM 0 HG2 ARG A 13 9.460 -2.900 -15.580 1.00 71.22 H new ATOM 0 HG3 ARG A 13 9.599 -4.543 -16.172 1.00 71.22 H new ATOM 0 HD2 ARG A 13 10.466 -2.011 -17.648 1.00 54.33 H new ATOM 0 HD3 ARG A 13 11.526 -3.220 -16.951 1.00 54.33 H new ATOM 0 HE ARG A 13 10.206 -3.371 -19.535 1.00 65.52 H new ATOM 0 HH11 ARG A 13 11.237 -5.393 -16.776 1.00 61.10 H new ATOM 0 HH12 ARG A 13 11.388 -6.856 -17.755 1.00 61.10 H new ATOM 0 HH21 ARG A 13 10.403 -5.240 -20.768 1.00 44.41 H new ATOM 0 HH22 ARG A 13 10.912 -6.763 -20.030 1.00 44.41 H new ATOM 205 N HIS A 14 5.760 -1.336 -17.945 1.00 14.21 N ATOM 206 CA HIS A 14 4.391 -1.135 -18.390 1.00 43.15 C ATOM 207 C HIS A 14 4.362 -0.080 -19.498 1.00 11.40 C ATOM 208 O HIS A 14 3.669 -0.246 -20.501 1.00 11.45 O ATOM 209 CB HIS A 14 3.482 -0.782 -17.211 1.00 63.44 C ATOM 210 CG HIS A 14 2.348 0.148 -17.567 1.00 54.35 C ATOM 211 ND1 HIS A 14 2.358 1.440 -18.005 1.00 14.24 N flip ATOM 212 CD2 HIS A 14 1.018 -0.226 -17.487 1.00 45.13 C flip ATOM 213 CE1 HIS A 14 1.103 1.833 -18.184 1.00 75.12 C flip ATOM 214 NE2 HIS A 14 0.271 0.802 -17.862 1.00 4.22 N flip ATOM 0 H HIS A 14 5.986 -0.901 -17.051 1.00 14.21 H new ATOM 0 HA HIS A 14 4.001 -2.063 -18.808 1.00 43.15 H new ATOM 0 HB2 HIS A 14 3.068 -1.701 -16.797 1.00 63.44 H new ATOM 0 HB3 HIS A 14 4.083 -0.322 -16.427 1.00 63.44 H new ATOM 0 HD2 HIS A 14 0.651 -1.192 -17.172 1.00 45.13 H new ATOM 0 HE1 HIS A 14 0.792 2.808 -18.528 1.00 75.12 H new ATOM 0 HE2 HIS A 14 -0.748 0.819 -17.903 1.00 4.22 H new ATOM 222 N VAL A 15 5.123 0.983 -19.279 1.00 71.32 N ATOM 223 CA VAL A 15 5.193 2.065 -20.246 1.00 51.01 C ATOM 224 C VAL A 15 5.895 1.568 -21.511 1.00 42.14 C ATOM 225 O VAL A 15 5.556 1.984 -22.618 1.00 74.01 O ATOM 226 CB VAL A 15 5.878 3.282 -19.621 1.00 21.22 C ATOM 227 CG1 VAL A 15 7.378 3.283 -19.924 1.00 73.40 C ATOM 228 CG2 VAL A 15 5.223 4.582 -20.091 1.00 73.12 C ATOM 0 H VAL A 15 5.696 1.118 -18.446 1.00 71.32 H new ATOM 0 HA VAL A 15 4.192 2.385 -20.534 1.00 51.01 H new ATOM 0 HB VAL A 15 5.755 3.217 -18.540 1.00 21.22 H new ATOM 0 HG11 VAL A 15 7.841 4.158 -19.468 1.00 73.40 H new ATOM 0 HG12 VAL A 15 7.832 2.379 -19.517 1.00 73.40 H new ATOM 0 HG13 VAL A 15 7.531 3.312 -21.003 1.00 73.40 H new ATOM 0 HG21 VAL A 15 5.729 5.431 -19.632 1.00 73.12 H new ATOM 0 HG22 VAL A 15 5.300 4.657 -21.176 1.00 73.12 H new ATOM 0 HG23 VAL A 15 4.172 4.586 -19.801 1.00 73.12 H new ATOM 238 N VAL A 16 6.861 0.685 -21.305 1.00 45.45 N ATOM 239 CA VAL A 16 7.614 0.127 -22.416 1.00 5.41 C ATOM 240 C VAL A 16 6.643 -0.464 -23.439 1.00 71.21 C ATOM 241 O VAL A 16 6.804 -0.264 -24.642 1.00 4.51 O ATOM 242 CB VAL A 16 8.632 -0.892 -21.899 1.00 13.23 C ATOM 243 CG1 VAL A 16 9.005 -1.896 -22.991 1.00 21.24 C ATOM 244 CG2 VAL A 16 9.876 -0.193 -21.348 1.00 2.15 C ATOM 0 H VAL A 16 7.140 0.342 -20.386 1.00 45.45 H new ATOM 0 HA VAL A 16 8.183 0.907 -22.922 1.00 5.41 H new ATOM 0 HB VAL A 16 8.168 -1.444 -21.081 1.00 13.23 H new ATOM 0 HG11 VAL A 16 9.730 -2.609 -22.598 1.00 21.24 H new ATOM 0 HG12 VAL A 16 8.111 -2.429 -23.316 1.00 21.24 H new ATOM 0 HG13 VAL A 16 9.440 -1.367 -23.839 1.00 21.24 H new ATOM 0 HG21 VAL A 16 10.583 -0.940 -20.987 1.00 2.15 H new ATOM 0 HG22 VAL A 16 10.342 0.396 -22.138 1.00 2.15 H new ATOM 0 HG23 VAL A 16 9.590 0.463 -20.526 1.00 2.15 H new ATOM 254 N ASP A 17 5.655 -1.181 -22.924 1.00 23.40 N ATOM 255 CA ASP A 17 4.658 -1.804 -23.778 1.00 13.51 C ATOM 256 C ASP A 17 3.708 -0.729 -24.312 1.00 21.14 C ATOM 257 O ASP A 17 3.097 -0.903 -25.365 1.00 65.21 O ATOM 258 CB ASP A 17 3.826 -2.825 -22.999 1.00 42.05 C ATOM 259 CG ASP A 17 3.717 -4.204 -23.654 1.00 3.40 C ATOM 260 OD1 ASP A 17 3.998 -4.366 -24.851 1.00 21.43 O ATOM 261 OD2 ASP A 17 3.320 -5.149 -22.871 1.00 53.22 O ATOM 0 H ASP A 17 5.524 -1.344 -21.926 1.00 23.40 H new ATOM 0 HA ASP A 17 5.178 -2.309 -24.592 1.00 13.51 H new ATOM 0 HB2 ASP A 17 4.260 -2.944 -22.006 1.00 42.05 H new ATOM 0 HB3 ASP A 17 2.822 -2.424 -22.861 1.00 42.05 H new ATOM 267 N ALA A 18 3.613 0.358 -23.560 1.00 64.12 N ATOM 268 CA ALA A 18 2.749 1.460 -23.945 1.00 15.45 C ATOM 269 C ALA A 18 3.186 1.994 -25.310 1.00 1.20 C ATOM 270 O ALA A 18 2.389 2.592 -26.031 1.00 70.35 O ATOM 271 CB ALA A 18 2.782 2.538 -22.859 1.00 42.21 C ATOM 0 H ALA A 18 4.120 0.499 -22.686 1.00 64.12 H new ATOM 0 HA ALA A 18 1.717 1.123 -24.039 1.00 15.45 H new ATOM 0 HB1 ALA A 18 2.134 3.365 -23.148 1.00 42.21 H new ATOM 0 HB2 ALA A 18 2.434 2.116 -21.916 1.00 42.21 H new ATOM 0 HB3 ALA A 18 3.802 2.902 -22.738 1.00 42.21 H new ATOM 277 N ILE A 19 4.452 1.759 -25.624 1.00 12.35 N ATOM 278 CA ILE A 19 5.005 2.209 -26.890 1.00 0.04 C ATOM 279 C ILE A 19 4.258 1.528 -28.038 1.00 63.22 C ATOM 280 O ILE A 19 4.222 2.046 -29.153 1.00 74.12 O ATOM 281 CB ILE A 19 6.518 1.986 -26.922 1.00 44.43 C ATOM 282 CG1 ILE A 19 7.250 3.075 -26.134 1.00 51.14 C ATOM 283 CG2 ILE A 19 7.026 1.881 -28.362 1.00 2.42 C ATOM 284 CD1 ILE A 19 8.084 2.468 -25.005 1.00 31.43 C ATOM 0 H ILE A 19 5.110 1.263 -25.023 1.00 12.35 H new ATOM 0 HA ILE A 19 4.862 3.283 -27.009 1.00 0.04 H new ATOM 0 HB ILE A 19 6.734 1.036 -26.434 1.00 44.43 H new ATOM 0 HG12 ILE A 19 7.896 3.642 -26.804 1.00 51.14 H new ATOM 0 HG13 ILE A 19 6.527 3.777 -25.720 1.00 51.14 H new ATOM 0 HG21 ILE A 19 8.104 1.723 -28.357 1.00 2.42 H new ATOM 0 HG22 ILE A 19 6.539 1.043 -28.860 1.00 2.42 H new ATOM 0 HG23 ILE A 19 6.797 2.803 -28.897 1.00 2.42 H new ATOM 0 HD11 ILE A 19 8.594 3.263 -24.461 1.00 31.43 H new ATOM 0 HD12 ILE A 19 7.431 1.923 -24.323 1.00 31.43 H new ATOM 0 HD13 ILE A 19 8.822 1.785 -25.425 1.00 31.43 H new ATOM 296 N GLY A 20 3.681 0.377 -27.726 1.00 63.32 N ATOM 297 CA GLY A 20 2.938 -0.381 -28.718 1.00 54.24 C ATOM 298 C GLY A 20 1.438 -0.359 -28.415 1.00 2.55 C ATOM 299 O GLY A 20 0.615 -0.459 -29.323 1.00 65.13 O ATOM 0 H GLY A 20 3.713 -0.049 -26.800 1.00 63.32 H new ATOM 0 HA2 GLY A 20 3.119 0.035 -29.709 1.00 54.24 H new ATOM 0 HA3 GLY A 20 3.294 -1.411 -28.735 1.00 54.24 H new ATOM 303 N SER A 21 1.129 -0.226 -27.133 1.00 75.21 N ATOM 304 CA SER A 21 -0.257 -0.189 -26.698 1.00 74.41 C ATOM 305 C SER A 21 -0.909 1.123 -27.137 1.00 51.35 C ATOM 306 O SER A 21 -2.095 1.153 -27.464 1.00 45.14 O ATOM 307 CB SER A 21 -0.363 -0.352 -25.180 1.00 63.35 C ATOM 308 OG SER A 21 0.816 -0.927 -24.622 1.00 51.22 O ATOM 0 H SER A 21 1.814 -0.143 -26.382 1.00 75.21 H new ATOM 0 HA SER A 21 -0.783 -1.022 -27.164 1.00 74.41 H new ATOM 0 HB2 SER A 21 -0.544 0.621 -24.722 1.00 63.35 H new ATOM 0 HB3 SER A 21 -1.221 -0.981 -24.942 1.00 63.35 H new ATOM 0 HG SER A 21 1.379 -1.282 -25.341 1.00 51.22 H new ATOM 314 N VAL A 22 -0.106 2.177 -27.131 1.00 22.11 N ATOM 315 CA VAL A 22 -0.589 3.489 -27.525 1.00 14.22 C ATOM 316 C VAL A 22 -1.101 3.428 -28.965 1.00 51.24 C ATOM 317 O VAL A 22 -2.026 4.153 -29.331 1.00 24.32 O ATOM 318 CB VAL A 22 0.510 4.534 -27.325 1.00 23.03 C ATOM 319 CG1 VAL A 22 1.734 4.214 -28.186 1.00 32.23 C ATOM 320 CG2 VAL A 22 -0.012 5.942 -27.616 1.00 1.30 C ATOM 0 H VAL A 22 0.877 2.149 -26.859 1.00 22.11 H new ATOM 0 HA VAL A 22 -1.425 3.793 -26.895 1.00 14.22 H new ATOM 0 HB VAL A 22 0.817 4.501 -26.280 1.00 23.03 H new ATOM 0 HG11 VAL A 22 2.500 4.972 -28.025 1.00 32.23 H new ATOM 0 HG12 VAL A 22 2.128 3.236 -27.910 1.00 32.23 H new ATOM 0 HG13 VAL A 22 1.447 4.206 -29.238 1.00 32.23 H new ATOM 0 HG21 VAL A 22 0.789 6.665 -27.466 1.00 1.30 H new ATOM 0 HG22 VAL A 22 -0.360 5.995 -28.647 1.00 1.30 H new ATOM 0 HG23 VAL A 22 -0.838 6.170 -26.942 1.00 1.30 H new ATOM 330 N ALA A 23 -0.478 2.557 -29.745 1.00 25.14 N ATOM 331 CA ALA A 23 -0.858 2.392 -31.137 1.00 72.22 C ATOM 332 C ALA A 23 -2.214 1.687 -31.211 1.00 13.24 C ATOM 333 O ALA A 23 -2.877 1.715 -32.247 1.00 21.34 O ATOM 334 CB ALA A 23 0.238 1.625 -31.879 1.00 23.21 C ATOM 0 H ALA A 23 0.288 1.958 -29.439 1.00 25.14 H new ATOM 0 HA ALA A 23 -0.963 3.362 -31.623 1.00 72.22 H new ATOM 0 HB1 ALA A 23 -0.048 1.501 -32.924 1.00 23.21 H new ATOM 0 HB2 ALA A 23 1.174 2.181 -31.822 1.00 23.21 H new ATOM 0 HB3 ALA A 23 0.370 0.645 -31.421 1.00 23.21 H new