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 2.118 4.975 -1.195 1.00 0.00 N ATOM 89 CA CYS A 8 1.143 6.005 -1.525 1.00 0.00 C ATOM 90 C CYS A 8 1.521 7.310 -0.831 1.00 0.00 C ATOM 91 O CYS A 8 2.035 7.301 0.288 1.00 0.00 O ATOM 92 CB CYS A 8 -0.270 5.562 -1.114 1.00 0.00 C ATOM 93 SG CYS A 8 -1.479 6.655 -1.907 1.00 0.00 S ATOM 0 HA CYS A 8 1.145 6.164 -2.603 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.443 4.528 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.378 5.603 -0.030 1.00 0.00 H new ATOM 98 N GLY A 9 1.294 8.429 -1.511 1.00 0.00 N ATOM 99 CA GLY A 9 1.650 9.733 -0.960 1.00 0.00 C ATOM 100 C GLY A 9 0.946 9.990 0.367 1.00 0.00 C ATOM 101 O GLY A 9 1.540 10.547 1.292 1.00 0.00 O ATOM 0 H GLY A 9 0.869 8.461 -2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.729 9.786 -0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.384 10.515 -1.672 1.00 0.00 H new ATOM 105 N GLY A 10 -0.313 9.586 0.465 1.00 0.00 N ATOM 106 CA GLY A 10 -1.066 9.788 1.696 1.00 0.00 C ATOM 107 C GLY A 10 -0.544 8.881 2.807 1.00 0.00 C ATOM 108 O GLY A 10 -0.455 9.290 3.963 1.00 0.00 O ATOM 0 H GLY A 10 -0.830 9.122 -0.282 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.991 10.830 2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.122 9.583 1.519 1.00 0.00 H new ATOM 112 N VAL A 11 -0.206 7.645 2.451 1.00 0.00 N ATOM 113 CA VAL A 11 0.302 6.688 3.432 1.00 0.00 C ATOM 114 C VAL A 11 1.228 5.667 2.785 1.00 0.00 C ATOM 115 O VAL A 11 1.094 5.355 1.604 1.00 0.00 O ATOM 116 CB VAL A 11 -0.860 5.912 4.043 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.339 6.589 5.324 1.00 0.00 C ATOM 118 CG2 VAL A 11 -2.011 5.861 3.038 1.00 0.00 C ATOM 0 H VAL A 11 -0.273 7.284 1.500 1.00 0.00 H new ATOM 0 HA VAL A 11 0.846 7.257 4.186 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.525 4.903 4.283 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.168 6.022 5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.521 6.627 6.043 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.670 7.603 5.098 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.846 5.307 3.468 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.332 6.875 2.801 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.677 5.364 2.127 1.00 0.00 H new ATOM 128 N PRO A 12 2.115 5.076 3.536 1.00 0.00 N ATOM 129 CA PRO A 12 2.978 4.018 2.989 1.00 0.00 C ATOM 130 C PRO A 12 2.198 2.713 3.026 1.00 0.00 C ATOM 131 O PRO A 12 1.722 2.299 4.083 1.00 0.00 O ATOM 132 CB PRO A 12 4.163 3.998 3.949 1.00 0.00 C ATOM 133 CG PRO A 12 3.600 4.434 5.264 1.00 0.00 C ATOM 134 CD PRO A 12 2.399 5.337 4.954 1.00 0.00 C ATOM 0 HA PRO A 12 3.302 4.170 1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.600 3.002 4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.953 4.670 3.615 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.293 3.573 5.858 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.348 4.972 5.846 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.543 5.094 5.584 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.634 6.387 5.127 1.00 0.00 H new ATOM 142 N CYS A 13 2.034 2.086 1.881 1.00 0.00 N ATOM 143 CA CYS A 13 1.265 0.853 1.821 1.00 0.00 C ATOM 144 C CYS A 13 1.880 -0.113 0.813 1.00 0.00 C ATOM 145 O CYS A 13 1.865 0.145 -0.387 1.00 0.00 O ATOM 146 CB CYS A 13 -0.176 1.188 1.420 1.00 0.00 C ATOM 147 SG CYS A 13 -1.215 -0.270 1.675 1.00 0.00 S ATOM 0 H CYS A 13 2.415 2.400 0.989 1.00 0.00 H new ATOM 0 HA CYS A 13 1.274 0.372 2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.547 2.023 2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.213 1.498 0.376 1.00 0.00 H new ATOM 152 N LYS A 14 2.422 -1.223 1.311 1.00 0.00 N ATOM 153 CA LYS A 14 3.063 -2.210 0.447 1.00 0.00 C ATOM 154 C LYS A 14 2.104 -2.730 -0.615 1.00 0.00 C ATOM 155 O LYS A 14 2.477 -2.839 -1.784 1.00 0.00 O ATOM 156 CB LYS A 14 3.571 -3.380 1.292 1.00 0.00 C ATOM 157 CG LYS A 14 4.264 -4.405 0.392 1.00 0.00 C ATOM 158 CD LYS A 14 4.789 -5.559 1.247 1.00 0.00 C ATOM 159 CE LYS A 14 5.467 -6.589 0.343 1.00 0.00 C ATOM 160 NZ LYS A 14 5.988 -7.716 1.169 1.00 0.00 N ATOM 0 H LYS A 14 2.430 -1.460 2.303 1.00 0.00 H new ATOM 0 HA LYS A 14 3.897 -1.723 -0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.266 -3.019 2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.740 -3.848 1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.565 -4.780 -0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.086 -3.935 -0.148 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.497 -5.186 1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.969 -6.023 1.795 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.757 -6.964 -0.394 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.283 -6.122 -0.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.449 -8.415 0.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.679 -7.352 1.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.200 -8.168 1.676 1.00 0.00 H new ATOM 174 N PHE A 15 0.876 -3.050 -0.215 1.00 0.00 N ATOM 175 CA PHE A 15 -0.112 -3.553 -1.163 1.00 0.00 C ATOM 176 C PHE A 15 -1.528 -3.236 -0.693 1.00 0.00 C ATOM 177 O PHE A 15 -1.871 -3.463 0.468 1.00 0.00 O ATOM 178 CB PHE A 15 0.049 -5.063 -1.338 1.00 0.00 C ATOM 179 CG PHE A 15 -1.011 -5.577 -2.285 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.851 -5.417 -3.667 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.155 -6.208 -1.782 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.836 -5.890 -4.544 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.138 -6.680 -2.658 1.00 0.00 C ATOM 184 CZ PHE A 15 -2.979 -6.522 -4.039 1.00 0.00 C ATOM 0 H PHE A 15 0.545 -2.971 0.747 1.00 0.00 H new ATOM 0 HA PHE A 15 0.053 -3.059 -2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.041 -5.291 -1.728 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.037 -5.563 -0.373 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.031 -4.930 -4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.279 -6.331 -0.716 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.714 -5.767 -5.610 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.020 -7.167 -2.268 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.738 -6.887 -4.715 1.00 0.00 H new ATOM 194 N GLY A 16 -2.348 -2.717 -1.601 1.00 0.00 N ATOM 195 CA GLY A 16 -3.727 -2.380 -1.268 1.00 0.00 C ATOM 196 C GLY A 16 -4.230 -1.224 -2.126 1.00 0.00 C ATOM 197 O GLY A 16 -3.575 -0.819 -3.086 1.00 0.00 O ATOM 0 H GLY A 16 -2.084 -2.522 -2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.364 -3.252 -1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.795 -2.111 -0.214 1.00 0.00 H new ATOM 201 N CYS A 17 -5.396 -0.696 -1.771 1.00 0.00 N ATOM 202 CA CYS A 17 -5.982 0.417 -2.509 1.00 0.00 C ATOM 203 C CYS A 17 -5.766 1.716 -1.744 1.00 0.00 C ATOM 204 O CYS A 17 -6.044 1.790 -0.549 1.00 0.00 O ATOM 205 CB CYS A 17 -7.481 0.177 -2.696 1.00 0.00 C ATOM 206 SG CYS A 17 -7.740 -1.345 -3.639 1.00 0.00 S ATOM 0 H CYS A 17 -5.953 -1.019 -0.980 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.502 0.491 -3.485 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.971 0.103 -1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.932 1.021 -3.218 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.015 -1.548 -3.794 1.00 0.00 H new ATOM 211 N CYS A 18 -5.261 2.738 -2.427 1.00 0.00 N ATOM 212 CA CYS A 18 -5.010 4.015 -1.768 1.00 0.00 C ATOM 213 C CYS A 18 -6.054 5.054 -2.164 1.00 0.00 C ATOM 214 O CYS A 18 -6.094 5.511 -3.307 1.00 0.00 O ATOM 215 CB CYS A 18 -3.615 4.522 -2.132 1.00 0.00 C ATOM 216 SG CYS A 18 -3.269 6.037 -1.206 1.00 0.00 S ATOM 0 H CYS A 18 -5.021 2.710 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.074 3.859 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.868 3.763 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.554 4.715 -3.203 1.00 0.00 H new ATOM 221 N ARG A 19 -6.887 5.431 -1.198 1.00 0.00 N ATOM 222 CA ARG A 19 -7.927 6.431 -1.424 1.00 0.00 C ATOM 223 C ARG A 19 -8.034 7.349 -0.211 1.00 0.00 C ATOM 224 O ARG A 19 -7.782 6.925 0.917 1.00 0.00 O ATOM 225 CB ARG A 19 -9.272 5.747 -1.674 1.00 0.00 C ATOM 226 CG ARG A 19 -9.187 4.904 -2.948 1.00 0.00 C ATOM 227 CD ARG A 19 -10.502 4.149 -3.150 1.00 0.00 C ATOM 228 NE ARG A 19 -11.584 5.087 -3.428 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.851 4.682 -3.523 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.168 3.419 -3.366 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.787 5.554 -3.775 1.00 0.00 N ATOM 0 H ARG A 19 -6.862 5.058 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.662 7.022 -2.301 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.535 5.116 -0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.059 6.494 -1.772 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.987 5.544 -3.807 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.358 4.199 -2.876 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.402 3.443 -3.975 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.736 3.566 -2.259 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.366 6.076 -3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.441 2.731 -3.168 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.142 3.124 -3.442 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.548 6.538 -3.898 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.759 5.252 -3.849 1.00 0.00 H new ATOM 245 N GLU A 20 -8.406 8.602 -0.444 1.00 0.00 N ATOM 246 CA GLU A 20 -8.538 9.560 0.648 1.00 0.00 C ATOM 247 C GLU A 20 -7.271 9.573 1.498 1.00 0.00 C ATOM 248 O GLU A 20 -7.331 9.684 2.723 1.00 0.00 O ATOM 249 CB GLU A 20 -9.738 9.191 1.523 1.00 0.00 C ATOM 250 CG GLU A 20 -11.009 9.172 0.673 1.00 0.00 C ATOM 251 CD GLU A 20 -11.328 10.577 0.170 1.00 0.00 C ATOM 252 OE1 GLU A 20 -10.848 11.523 0.773 1.00 0.00 O ATOM 253 OE2 GLU A 20 -12.046 10.687 -0.810 1.00 0.00 O ATOM 0 H GLU A 20 -8.620 8.976 -1.369 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.691 10.552 0.224 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.580 8.214 1.980 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.843 9.910 2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.880 8.496 -0.172 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.843 8.791 1.262 1.00 0.00 H new ATOM 260 N ASP A 21 -6.128 9.460 0.832 1.00 0.00 N ATOM 261 CA ASP A 21 -4.838 9.461 1.516 1.00 0.00 C ATOM 262 C ASP A 21 -4.762 8.344 2.554 1.00 0.00 C ATOM 263 O ASP A 21 -4.068 8.470 3.564 1.00 0.00 O ATOM 264 CB ASP A 21 -4.612 10.813 2.195 1.00 0.00 C ATOM 265 CG ASP A 21 -4.409 11.896 1.141 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.154 11.545 0.001 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.514 13.060 1.488 1.00 0.00 O ATOM 0 H ASP A 21 -6.067 9.366 -0.182 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.060 9.289 0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.467 11.061 2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.741 10.761 2.848 1.00 0.00 H new ATOM 272 N ARG A 22 -5.464 7.247 2.291 1.00 0.00 N ATOM 273 CA ARG A 22 -5.458 6.104 3.200 1.00 0.00 C ATOM 274 C ARG A 22 -5.378 4.802 2.410 1.00 0.00 C ATOM 275 O ARG A 22 -5.907 4.712 1.303 1.00 0.00 O ATOM 276 CB ARG A 22 -6.723 6.104 4.060 1.00 0.00 C ATOM 277 CG ARG A 22 -6.723 7.332 4.970 1.00 0.00 C ATOM 278 CD ARG A 22 -8.046 7.400 5.739 1.00 0.00 C ATOM 279 NE ARG A 22 -8.170 6.259 6.641 1.00 0.00 N ATOM 280 CZ ARG A 22 -9.294 6.020 7.316 1.00 0.00 C ATOM 281 NH1 ARG A 22 -10.334 6.807 7.187 1.00 0.00 N ATOM 282 NH2 ARG A 22 -9.354 4.997 8.123 1.00 0.00 N ATOM 0 H ARG A 22 -6.042 7.124 1.460 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.585 6.184 3.848 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.608 6.110 3.424 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.768 5.195 4.659 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.887 7.280 5.668 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.588 8.237 4.377 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.096 8.328 6.308 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.881 7.410 5.038 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.376 5.629 6.758 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.289 7.614 6.564 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.188 6.613 7.709 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.544 4.387 8.234 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.211 4.807 8.643 1.00 0.00 H new ATOM 296 N CYS A 23 -4.722 3.792 2.975 1.00 0.00 N ATOM 297 CA CYS A 23 -4.602 2.510 2.288 1.00 0.00 C ATOM 298 C CYS A 23 -5.497 1.455 2.929 1.00 0.00 C ATOM 299 O CYS A 23 -5.390 1.171 4.121 1.00 0.00 O ATOM 300 CB CYS A 23 -3.154 2.017 2.288 1.00 0.00 C ATOM 301 SG CYS A 23 -3.107 0.402 1.462 1.00 0.00 S ATOM 0 H CYS A 23 -4.273 3.834 3.890 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.923 2.667 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.510 2.728 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.781 1.933 3.309 1.00 0.00 H new ATOM 306 N ARG A 24 -6.377 0.876 2.116 1.00 0.00 N ATOM 307 CA ARG A 24 -7.296 -0.155 2.587 1.00 0.00 C ATOM 308 C ARG A 24 -7.098 -1.442 1.795 1.00 0.00 C ATOM 309 O ARG A 24 -6.982 -1.411 0.569 1.00 0.00 O ATOM 310 CB ARG A 24 -8.743 0.308 2.411 1.00 0.00 C ATOM 311 CG ARG A 24 -9.685 -0.698 3.063 1.00 0.00 C ATOM 312 CD ARG A 24 -11.126 -0.339 2.710 1.00 0.00 C ATOM 313 NE ARG A 24 -12.044 -1.134 3.507 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.368 -1.041 3.360 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.887 -0.226 2.479 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.155 -1.770 4.103 1.00 0.00 N ATOM 0 H ARG A 24 -6.473 1.104 1.126 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.091 -0.337 3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.878 1.292 2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.977 0.407 1.351 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.454 -1.706 2.719 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.551 -0.692 4.145 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.300 0.722 2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.305 -0.516 1.649 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.667 -1.782 4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.279 0.348 1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.900 -0.164 2.376 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.758 -2.408 4.793 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.167 -1.702 3.994 1.00 0.00 H new