USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 8 0.908 4.574 -0.919 1.00 0.00 N ATOM 89 CA CYS A 8 -0.260 5.439 -0.804 1.00 0.00 C ATOM 90 C CYS A 8 0.156 6.751 -0.144 1.00 0.00 C ATOM 91 O CYS A 8 1.072 6.774 0.677 1.00 0.00 O ATOM 92 CB CYS A 8 -1.364 4.751 0.011 1.00 0.00 C ATOM 93 SG CYS A 8 -2.866 5.765 0.001 1.00 0.00 S ATOM 0 HA CYS A 8 -0.658 5.643 -1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.577 3.767 -0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.027 4.595 1.036 1.00 0.00 H new ATOM 98 N GLY A 9 -0.484 7.845 -0.535 1.00 0.00 N ATOM 99 CA GLY A 9 -0.125 9.154 0.002 1.00 0.00 C ATOM 100 C GLY A 9 -0.250 9.208 1.521 1.00 0.00 C ATOM 101 O GLY A 9 0.597 9.795 2.194 1.00 0.00 O ATOM 0 H GLY A 9 -1.245 7.855 -1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.899 9.394 -0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.767 9.915 -0.441 1.00 0.00 H new ATOM 105 N GLY A 10 -1.301 8.610 2.064 1.00 0.00 N ATOM 106 CA GLY A 10 -1.495 8.624 3.510 1.00 0.00 C ATOM 107 C GLY A 10 -0.470 7.748 4.224 1.00 0.00 C ATOM 108 O GLY A 10 0.052 8.121 5.275 1.00 0.00 O ATOM 0 H GLY A 10 -2.022 8.117 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.419 9.647 3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.500 8.275 3.746 1.00 0.00 H new ATOM 112 N VAL A 11 -0.191 6.579 3.657 1.00 0.00 N ATOM 113 CA VAL A 11 0.764 5.657 4.264 1.00 0.00 C ATOM 114 C VAL A 11 1.423 4.770 3.227 1.00 0.00 C ATOM 115 O VAL A 11 0.908 4.595 2.127 1.00 0.00 O ATOM 116 CB VAL A 11 0.054 4.741 5.250 1.00 0.00 C ATOM 117 CG1 VAL A 11 0.112 5.344 6.653 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.407 4.581 4.823 1.00 0.00 C ATOM 0 H VAL A 11 -0.608 6.249 2.786 1.00 0.00 H new ATOM 0 HA VAL A 11 1.518 6.268 4.761 1.00 0.00 H new ATOM 0 HB VAL A 11 0.545 3.768 5.260 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.398 4.684 7.354 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.152 5.461 6.956 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.377 6.318 6.651 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.922 3.926 5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.893 5.557 4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.449 4.147 3.824 1.00 0.00 H new ATOM 128 N PRO A 12 2.516 4.152 3.569 1.00 0.00 N ATOM 129 CA PRO A 12 3.183 3.215 2.653 1.00 0.00 C ATOM 130 C PRO A 12 2.531 1.842 2.778 1.00 0.00 C ATOM 131 O PRO A 12 2.464 1.267 3.863 1.00 0.00 O ATOM 132 CB PRO A 12 4.622 3.211 3.153 1.00 0.00 C ATOM 133 CG PRO A 12 4.515 3.459 4.625 1.00 0.00 C ATOM 134 CD PRO A 12 3.235 4.275 4.845 1.00 0.00 C ATOM 0 HA PRO A 12 3.118 3.486 1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.110 2.258 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.213 3.985 2.663 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.473 2.518 5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.387 4.002 4.990 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.648 3.881 5.675 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.459 5.316 5.079 1.00 0.00 H new ATOM 142 N CYS A 13 2.034 1.344 1.665 1.00 0.00 N ATOM 143 CA CYS A 13 1.362 0.050 1.635 1.00 0.00 C ATOM 144 C CYS A 13 1.873 -0.775 0.460 1.00 0.00 C ATOM 145 O CYS A 13 1.617 -0.439 -0.690 1.00 0.00 O ATOM 146 CB CYS A 13 -0.148 0.268 1.500 1.00 0.00 C ATOM 147 SG CYS A 13 -0.954 0.034 3.099 1.00 0.00 S ATOM 0 H CYS A 13 2.080 1.815 0.761 1.00 0.00 H new ATOM 0 HA CYS A 13 1.571 -0.488 2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.346 1.273 1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.560 -0.429 0.771 1.00 0.00 H new ATOM 152 N LYS A 14 2.602 -1.849 0.749 1.00 0.00 N ATOM 153 CA LYS A 14 3.158 -2.680 -0.315 1.00 0.00 C ATOM 154 C LYS A 14 2.065 -3.215 -1.228 1.00 0.00 C ATOM 155 O LYS A 14 2.232 -3.233 -2.448 1.00 0.00 O ATOM 156 CB LYS A 14 3.934 -3.851 0.288 1.00 0.00 C ATOM 157 CG LYS A 14 5.218 -3.335 0.940 1.00 0.00 C ATOM 158 CD LYS A 14 5.982 -4.509 1.557 1.00 0.00 C ATOM 159 CE LYS A 14 7.274 -3.995 2.195 1.00 0.00 C ATOM 160 NZ LYS A 14 8.006 -5.129 2.823 1.00 0.00 N ATOM 0 H LYS A 14 2.819 -2.161 1.695 1.00 0.00 H new ATOM 0 HA LYS A 14 3.829 -2.058 -0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.320 -4.365 1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.175 -4.578 -0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.839 -2.832 0.198 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.979 -2.599 1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.365 -5.005 2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.211 -5.251 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.900 -3.518 1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.045 -3.237 2.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.884 -4.778 3.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.409 -5.565 3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.237 -5.837 2.097 1.00 0.00 H new ATOM 174 N PHE A 15 0.946 -3.628 -0.650 1.00 0.00 N ATOM 175 CA PHE A 15 -0.157 -4.135 -1.457 1.00 0.00 C ATOM 176 C PHE A 15 -1.494 -3.817 -0.803 1.00 0.00 C ATOM 177 O PHE A 15 -1.773 -4.249 0.316 1.00 0.00 O ATOM 178 CB PHE A 15 -0.017 -5.643 -1.659 1.00 0.00 C ATOM 179 CG PHE A 15 -1.201 -6.157 -2.442 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.273 -5.949 -3.824 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.229 -6.842 -1.783 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.374 -6.423 -4.547 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.329 -7.319 -2.506 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.401 -7.109 -3.888 1.00 0.00 C ATOM 0 H PHE A 15 0.778 -3.623 0.356 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.123 -3.644 -2.429 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.908 -5.865 -2.190 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.041 -6.146 -0.694 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.479 -5.423 -4.333 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.173 -7.003 -0.716 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.431 -6.259 -5.613 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.121 -7.849 -1.998 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.249 -7.476 -4.446 1.00 0.00 H new ATOM 194 N GLY A 16 -2.318 -3.057 -1.515 1.00 0.00 N ATOM 195 CA GLY A 16 -3.628 -2.677 -1.007 1.00 0.00 C ATOM 196 C GLY A 16 -4.245 -1.595 -1.884 1.00 0.00 C ATOM 197 O GLY A 16 -3.729 -1.286 -2.959 1.00 0.00 O ATOM 0 H GLY A 16 -2.102 -2.693 -2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.282 -3.549 -0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.537 -2.316 0.017 1.00 0.00 H new ATOM 201 N CYS A 17 -5.349 -1.022 -1.424 1.00 0.00 N ATOM 202 CA CYS A 17 -6.022 0.023 -2.183 1.00 0.00 C ATOM 203 C CYS A 17 -5.779 1.391 -1.558 1.00 0.00 C ATOM 204 O CYS A 17 -6.003 1.591 -0.363 1.00 0.00 O ATOM 205 CB CYS A 17 -7.528 -0.254 -2.258 1.00 0.00 C ATOM 206 SG CYS A 17 -7.872 -1.563 -3.471 1.00 0.00 S ATOM 0 H CYS A 17 -5.794 -1.260 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.610 0.023 -3.192 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.899 -0.552 -1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.058 0.657 -2.536 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.152 -1.785 -3.519 1.00 0.00 H new ATOM 211 N CYS A 18 -5.321 2.331 -2.380 1.00 0.00 N ATOM 212 CA CYS A 18 -5.051 3.685 -1.913 1.00 0.00 C ATOM 213 C CYS A 18 -6.149 4.629 -2.389 1.00 0.00 C ATOM 214 O CYS A 18 -6.311 4.855 -3.587 1.00 0.00 O ATOM 215 CB CYS A 18 -3.692 4.155 -2.440 1.00 0.00 C ATOM 216 SG CYS A 18 -3.399 5.874 -1.946 1.00 0.00 S ATOM 0 H CYS A 18 -5.130 2.179 -3.370 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.031 3.688 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.900 3.516 -2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.664 4.070 -3.526 1.00 0.00 H new ATOM 221 N ARG A 19 -6.908 5.170 -1.442 1.00 0.00 N ATOM 222 CA ARG A 19 -7.994 6.080 -1.781 1.00 0.00 C ATOM 223 C ARG A 19 -8.157 7.138 -0.695 1.00 0.00 C ATOM 224 O ARG A 19 -8.096 6.832 0.495 1.00 0.00 O ATOM 225 CB ARG A 19 -9.299 5.293 -1.943 1.00 0.00 C ATOM 226 CG ARG A 19 -10.446 6.240 -2.309 1.00 0.00 C ATOM 227 CD ARG A 19 -10.155 6.929 -3.646 1.00 0.00 C ATOM 228 NE ARG A 19 -11.294 7.738 -4.050 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.245 8.537 -5.117 1.00 0.00 C ATOM 230 NH1 ARG A 19 -10.157 8.621 -5.841 1.00 0.00 N ATOM 231 NH2 ARG A 19 -12.291 9.247 -5.441 1.00 0.00 N ATOM 0 H ARG A 19 -6.793 4.996 -0.444 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.755 6.578 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.182 4.536 -2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.533 4.768 -1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.381 5.683 -2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.574 6.988 -1.526 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.268 7.556 -3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.941 6.182 -4.410 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.154 7.693 -3.503 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.335 8.072 -5.591 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.132 9.236 -6.655 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.140 9.189 -4.879 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.259 9.860 -6.256 1.00 0.00 H new ATOM 245 N GLU A 20 -8.360 8.384 -1.113 1.00 0.00 N ATOM 246 CA GLU A 20 -8.528 9.480 -0.165 1.00 0.00 C ATOM 247 C GLU A 20 -7.386 9.495 0.848 1.00 0.00 C ATOM 248 O GLU A 20 -7.604 9.709 2.038 1.00 0.00 O ATOM 249 CB GLU A 20 -9.864 9.341 0.569 1.00 0.00 C ATOM 250 CG GLU A 20 -11.009 9.634 -0.404 1.00 0.00 C ATOM 251 CD GLU A 20 -12.349 9.316 0.254 1.00 0.00 C ATOM 252 OE1 GLU A 20 -12.337 8.755 1.338 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.367 9.634 -0.340 1.00 0.00 O ATOM 0 H GLU A 20 -8.412 8.658 -2.094 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.517 10.418 -0.721 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.966 8.335 0.976 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.902 10.031 1.412 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.982 10.681 -0.705 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.889 9.039 -1.309 1.00 0.00 H new ATOM 260 N ASP A 21 -6.170 9.268 0.361 1.00 0.00 N ATOM 261 CA ASP A 21 -4.996 9.260 1.229 1.00 0.00 C ATOM 262 C ASP A 21 -5.142 8.230 2.348 1.00 0.00 C ATOM 263 O ASP A 21 -4.740 8.477 3.485 1.00 0.00 O ATOM 264 CB ASP A 21 -4.785 10.648 1.835 1.00 0.00 C ATOM 265 CG ASP A 21 -4.354 11.632 0.751 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.967 11.176 -0.314 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.420 12.824 0.999 1.00 0.00 O ATOM 0 H ASP A 21 -5.972 9.088 -0.623 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.132 8.989 0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.706 10.992 2.305 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -4.027 10.601 2.617 1.00 0.00 H new ATOM 272 N ARG A 22 -5.708 7.072 2.017 1.00 0.00 N ATOM 273 CA ARG A 22 -5.885 6.008 3.002 1.00 0.00 C ATOM 274 C ARG A 22 -5.568 4.647 2.383 1.00 0.00 C ATOM 275 O ARG A 22 -5.864 4.408 1.213 1.00 0.00 O ATOM 276 CB ARG A 22 -7.324 6.005 3.522 1.00 0.00 C ATOM 277 CG ARG A 22 -7.578 7.280 4.328 1.00 0.00 C ATOM 278 CD ARG A 22 -9.016 7.277 4.850 1.00 0.00 C ATOM 279 NE ARG A 22 -9.285 8.504 5.591 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.917 8.655 6.867 1.00 0.00 C ATOM 281 NH1 ARG A 22 -8.290 7.698 7.503 1.00 0.00 N ATOM 282 NH2 ARG A 22 -9.186 9.771 7.487 1.00 0.00 N ATOM 0 H ARG A 22 -6.049 6.847 1.082 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.200 6.192 3.830 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.023 5.944 2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.495 5.128 4.146 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.878 7.342 5.161 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.409 8.157 3.704 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.713 7.186 4.017 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.175 6.412 5.494 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.768 9.270 5.121 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.076 6.823 7.025 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.015 7.828 8.477 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.674 10.521 6.998 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.908 9.893 8.461 1.00 0.00 H new ATOM 296 N CYS A 23 -4.981 3.756 3.179 1.00 0.00 N ATOM 297 CA CYS A 23 -4.648 2.417 2.699 1.00 0.00 C ATOM 298 C CYS A 23 -5.576 1.379 3.318 1.00 0.00 C ATOM 299 O CYS A 23 -5.697 1.288 4.540 1.00 0.00 O ATOM 300 CB CYS A 23 -3.193 2.068 3.032 1.00 0.00 C ATOM 301 SG CYS A 23 -2.905 0.319 2.671 1.00 0.00 S ATOM 0 H CYS A 23 -4.728 3.934 4.151 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.776 2.408 1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.514 2.689 2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.988 2.274 4.083 1.00 0.00 H new ATOM 306 N ARG A 24 -6.233 0.600 2.466 1.00 0.00 N ATOM 307 CA ARG A 24 -7.152 -0.429 2.935 1.00 0.00 C ATOM 308 C ARG A 24 -6.641 -1.813 2.565 1.00 0.00 C ATOM 309 O ARG A 24 -6.220 -2.043 1.430 1.00 0.00 O ATOM 310 CB ARG A 24 -8.532 -0.229 2.315 1.00 0.00 C ATOM 311 CG ARG A 24 -9.534 -1.150 3.003 1.00 0.00 C ATOM 312 CD ARG A 24 -10.861 -1.101 2.253 1.00 0.00 C ATOM 313 NE ARG A 24 -11.900 -1.736 3.048 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.162 -1.826 2.621 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.507 -1.359 1.449 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.058 -2.394 3.382 1.00 0.00 N ATOM 0 H ARG A 24 -6.147 0.661 1.451 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.222 -0.348 4.020 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.844 0.810 2.421 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.498 -0.444 1.247 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.152 -2.171 3.024 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.677 -0.842 4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.132 -0.066 2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.765 -1.607 1.292 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.657 -2.124 3.959 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.809 -0.920 0.849 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.474 -1.434 1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.792 -2.764 4.294 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.024 -2.467 3.064 1.00 0.00 H new