USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 117 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 8 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 16.051 6.757 1.881 1.00 0.00 N ATOM 78 CA ARG A 6 16.637 5.899 2.962 1.00 0.00 C ATOM 79 C ARG A 6 16.022 4.492 3.024 1.00 0.00 C ATOM 80 O ARG A 6 16.696 3.546 3.384 1.00 0.00 O ATOM 81 CB ARG A 6 16.446 6.609 4.332 1.00 0.00 C ATOM 82 CG ARG A 6 14.992 7.120 4.551 1.00 0.00 C ATOM 83 CD ARG A 6 14.981 8.722 4.588 1.00 0.00 C ATOM 84 NE ARG A 6 15.061 9.301 6.010 1.00 0.00 N ATOM 85 CZ ARG A 6 16.262 9.885 6.070 1.00 0.00 C ATOM 86 NH1 ARG A 6 17.341 9.186 6.306 1.00 0.00 N ATOM 87 NH2 ARG A 6 16.282 11.182 5.906 1.00 0.00 N ATOM 0 HA ARG A 6 17.694 5.768 2.730 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.708 5.918 5.133 1.00 0.00 H new ATOM 0 HB3 ARG A 6 17.136 7.450 4.399 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.346 6.761 3.750 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.594 6.723 5.484 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.821 9.097 4.003 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.072 9.083 4.108 1.00 0.00 H new ATOM 0 HE ARG A 6 14.355 9.251 6.744 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.275 8.178 6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.249 9.648 6.348 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.412 11.689 5.743 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.168 11.687 5.941 1.00 0.00 H new ATOM 101 N ARG A 7 14.766 4.393 2.667 1.00 0.00 N ATOM 102 CA ARG A 7 14.074 3.070 2.691 1.00 0.00 C ATOM 103 C ARG A 7 14.606 2.298 1.485 1.00 0.00 C ATOM 104 O ARG A 7 14.936 1.132 1.573 1.00 0.00 O ATOM 105 CB ARG A 7 12.549 3.301 2.579 1.00 0.00 C ATOM 106 CG ARG A 7 11.792 2.029 3.018 1.00 0.00 C ATOM 107 CD ARG A 7 11.674 1.050 1.788 1.00 0.00 C ATOM 108 NE ARG A 7 12.592 -0.164 1.963 1.00 0.00 N ATOM 109 CZ ARG A 7 12.728 -0.767 0.793 1.00 0.00 C ATOM 110 NH1 ARG A 7 12.828 -0.163 -0.360 1.00 0.00 N ATOM 111 NH2 ARG A 7 12.768 -2.060 0.908 1.00 0.00 N ATOM 0 H ARG A 7 14.189 5.175 2.359 1.00 0.00 H new ATOM 0 HA ARG A 7 14.257 2.515 3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.253 4.144 3.203 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.285 3.556 1.553 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.320 1.541 3.838 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.800 2.290 3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.642 0.717 1.681 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.935 1.579 0.871 1.00 0.00 H new ATOM 0 HE ARG A 7 13.027 -0.459 2.837 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.804 0.856 -0.406 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.930 -0.710 -1.215 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.697 -2.493 1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.871 -2.643 0.077 1.00 0.00 H new ATOM 125 N ASN A 8 14.676 3.006 0.388 1.00 0.00 N ATOM 126 CA ASN A 8 15.176 2.401 -0.878 1.00 0.00 C ATOM 127 C ASN A 8 16.652 2.017 -0.720 1.00 0.00 C ATOM 128 O ASN A 8 17.143 1.143 -1.407 1.00 0.00 O ATOM 129 CB ASN A 8 15.010 3.417 -2.013 1.00 0.00 C ATOM 130 CG ASN A 8 13.556 3.906 -2.042 1.00 0.00 C ATOM 131 OD1 ASN A 8 13.183 4.830 -1.345 1.00 0.00 O ATOM 132 ND2 ASN A 8 12.706 3.312 -2.834 1.00 0.00 N ATOM 0 H ASN A 8 14.405 3.987 0.317 1.00 0.00 H new ATOM 0 HA ASN A 8 14.606 1.502 -1.111 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.687 4.259 -1.866 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.272 2.960 -2.967 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.735 3.623 -2.866 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.012 2.536 -3.421 1.00 0.00 H new ATOM 139 N ARG A 9 17.305 2.695 0.195 1.00 0.00 N ATOM 140 CA ARG A 9 18.751 2.434 0.468 1.00 0.00 C ATOM 141 C ARG A 9 18.877 1.025 1.051 1.00 0.00 C ATOM 142 O ARG A 9 19.875 0.364 0.850 1.00 0.00 O ATOM 143 CB ARG A 9 19.289 3.481 1.479 1.00 0.00 C ATOM 144 CG ARG A 9 20.795 3.882 1.138 1.00 0.00 C ATOM 145 CD ARG A 9 21.884 2.715 1.359 1.00 0.00 C ATOM 146 NE ARG A 9 23.300 3.339 1.424 1.00 0.00 N ATOM 147 CZ ARG A 9 23.679 3.182 2.697 1.00 0.00 C ATOM 148 NH1 ARG A 9 24.150 2.042 3.122 1.00 0.00 N ATOM 149 NH2 ARG A 9 23.567 4.236 3.465 1.00 0.00 N ATOM 0 H ARG A 9 16.890 3.427 0.771 1.00 0.00 H new ATOM 0 HA ARG A 9 19.333 2.511 -0.450 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.658 4.370 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.236 3.077 2.490 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.841 4.207 0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 9 21.074 4.738 1.752 1.00 0.00 H new ATOM 0 HD2 ARG A 9 21.671 2.173 2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 21.830 1.993 0.544 1.00 0.00 H new ATOM 0 HE ARG A 9 23.826 3.773 0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 9 24.234 1.254 2.480 1.00 0.00 H new ATOM 0 HH12 ARG A 9 24.435 1.939 4.096 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.208 5.110 3.082 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.839 4.183 4.447 1.00 0.00 H new ATOM 163 N ALA A 10 17.855 0.605 1.761 1.00 0.00 N ATOM 164 CA ALA A 10 17.874 -0.757 2.368 1.00 0.00 C ATOM 165 C ALA A 10 17.801 -1.767 1.237 1.00 0.00 C ATOM 166 O ALA A 10 18.555 -2.719 1.221 1.00 0.00 O ATOM 167 CB ALA A 10 16.670 -0.914 3.312 1.00 0.00 C ATOM 0 H ALA A 10 17.012 1.149 1.944 1.00 0.00 H new ATOM 0 HA ALA A 10 18.783 -0.914 2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.683 -1.909 3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.726 -0.164 4.101 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.746 -0.780 2.749 1.00 0.00 H new ATOM 173 N ARG A 11 16.897 -1.519 0.325 1.00 0.00 N ATOM 174 CA ARG A 11 16.732 -2.434 -0.844 1.00 0.00 C ATOM 175 C ARG A 11 18.031 -2.407 -1.665 1.00 0.00 C ATOM 176 O ARG A 11 18.334 -3.343 -2.382 1.00 0.00 O ATOM 177 CB ARG A 11 15.544 -1.939 -1.678 1.00 0.00 C ATOM 178 CG ARG A 11 15.202 -2.927 -2.801 1.00 0.00 C ATOM 179 CD ARG A 11 13.803 -2.483 -3.440 1.00 0.00 C ATOM 180 NE ARG A 11 13.963 -1.300 -4.414 1.00 0.00 N ATOM 181 CZ ARG A 11 13.094 -0.389 -3.975 1.00 0.00 C ATOM 182 NH1 ARG A 11 13.361 0.368 -2.942 1.00 0.00 N ATOM 183 NH2 ARG A 11 11.991 -0.291 -4.657 1.00 0.00 N ATOM 0 H ARG A 11 16.264 -0.719 0.340 1.00 0.00 H new ATOM 0 HA ARG A 11 16.537 -3.458 -0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.676 -1.803 -1.033 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.779 -0.965 -2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.985 -2.928 -3.560 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.137 -3.942 -2.409 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.360 -3.329 -3.966 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.112 -2.206 -2.644 1.00 0.00 H new ATOM 0 HE ARG A 11 14.592 -1.230 -5.214 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.251 0.268 -2.453 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.680 1.058 -2.625 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.838 -0.890 -5.468 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.279 0.385 -4.380 1.00 0.00 H new ATOM 197 N ARG A 12 18.756 -1.322 -1.523 1.00 0.00 N ATOM 198 CA ARG A 12 20.039 -1.163 -2.257 1.00 0.00 C ATOM 199 C ARG A 12 21.139 -1.984 -1.597 1.00 0.00 C ATOM 200 O ARG A 12 21.848 -2.687 -2.290 1.00 0.00 O ATOM 201 CB ARG A 12 20.425 0.334 -2.281 1.00 0.00 C ATOM 202 CG ARG A 12 21.400 0.596 -3.465 1.00 0.00 C ATOM 203 CD ARG A 12 20.664 0.363 -4.885 1.00 0.00 C ATOM 204 NE ARG A 12 20.961 -1.071 -5.376 1.00 0.00 N ATOM 205 CZ ARG A 12 19.926 -1.377 -6.161 1.00 0.00 C ATOM 206 NH1 ARG A 12 18.828 -1.867 -5.649 1.00 0.00 N ATOM 207 NH2 ARG A 12 20.080 -1.187 -7.450 1.00 0.00 N ATOM 0 H ARG A 12 18.506 -0.536 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 12 19.917 -1.524 -3.278 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.532 0.950 -2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 12 20.895 0.615 -1.339 1.00 0.00 H new ATOM 0 HG2 ARG A 12 21.778 1.617 -3.410 1.00 0.00 H new ATOM 0 HG3 ARG A 12 22.261 -0.067 -3.385 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.589 0.510 -4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 12 21.016 1.092 -5.615 1.00 0.00 H new ATOM 0 HE ARG A 12 21.767 -1.654 -5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.758 -2.018 -4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.041 -2.098 -6.256 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.961 -0.821 -7.810 1.00 0.00 H new ATOM 0 HH22 ARG A 12 19.318 -1.406 -8.092 1.00 0.00 H new ATOM 221 N TRP A 13 21.259 -1.885 -0.294 1.00 0.00 N ATOM 222 CA TRP A 13 22.326 -2.679 0.379 1.00 0.00 C ATOM 223 C TRP A 13 21.903 -4.141 0.474 1.00 0.00 C ATOM 224 O TRP A 13 22.733 -5.002 0.687 1.00 0.00 O ATOM 225 CB TRP A 13 22.640 -2.065 1.807 1.00 0.00 C ATOM 226 CG TRP A 13 21.597 -2.080 2.944 1.00 0.00 C ATOM 227 CD1 TRP A 13 21.102 -0.926 3.488 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.035 -3.143 3.609 1.00 0.00 C ATOM 229 NE1 TRP A 13 20.286 -1.327 4.429 1.00 0.00 N ATOM 230 CE2 TRP A 13 20.174 -2.625 4.583 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.158 -4.528 3.509 1.00 0.00 C ATOM 232 CZ2 TRP A 13 19.456 -3.464 5.428 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.442 -5.373 4.351 1.00 0.00 C ATOM 234 CH2 TRP A 13 19.590 -4.842 5.311 1.00 0.00 C ATOM 0 H TRP A 13 20.681 -1.306 0.315 1.00 0.00 H new ATOM 0 HA TRP A 13 23.242 -2.634 -0.210 1.00 0.00 H new ATOM 0 HB2 TRP A 13 23.525 -2.578 2.184 1.00 0.00 H new ATOM 0 HB3 TRP A 13 22.919 -1.023 1.648 1.00 0.00 H new ATOM 0 HD1 TRP A 13 21.333 0.090 3.204 1.00 0.00 H new ATOM 0 HE1 TRP A 13 19.767 -0.668 5.009 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.819 -4.951 2.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 18.796 -3.046 6.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.549 -6.444 4.258 1.00 0.00 H new ATOM 0 HH2 TRP A 13 19.034 -5.498 5.964 1.00 0.00 H new ATOM 245 N ARG A 14 20.626 -4.384 0.303 1.00 0.00 N ATOM 246 CA ARG A 14 20.097 -5.781 0.367 1.00 0.00 C ATOM 247 C ARG A 14 20.527 -6.467 -0.937 1.00 0.00 C ATOM 248 O ARG A 14 20.946 -7.607 -0.932 1.00 0.00 O ATOM 249 CB ARG A 14 18.550 -5.755 0.469 1.00 0.00 C ATOM 250 CG ARG A 14 18.057 -5.616 1.935 1.00 0.00 C ATOM 251 CD ARG A 14 16.466 -5.243 1.966 1.00 0.00 C ATOM 252 NE ARG A 14 15.677 -6.325 1.169 1.00 0.00 N ATOM 253 CZ ARG A 14 15.217 -5.679 0.093 1.00 0.00 C ATOM 254 NH1 ARG A 14 14.385 -4.678 0.140 1.00 0.00 N ATOM 255 NH2 ARG A 14 15.660 -6.187 -1.025 1.00 0.00 N ATOM 0 H ARG A 14 19.923 -3.668 0.120 1.00 0.00 H new ATOM 0 HA ARG A 14 20.480 -6.312 1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.163 -4.925 -0.122 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.144 -6.670 0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.229 -6.548 2.474 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.629 -4.842 2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.109 -5.198 2.995 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.301 -4.258 1.529 1.00 0.00 H new ATOM 0 HE ARG A 14 15.542 -7.306 1.414 1.00 0.00 H new ATOM 0 HH11 ARG A 14 14.043 -4.341 1.040 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.075 -4.231 -0.723 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.287 -6.991 -1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.379 -5.780 -1.917 1.00 0.00 H new ATOM 269 N ALA A 15 20.404 -5.727 -2.014 1.00 0.00 N ATOM 270 CA ALA A 15 20.786 -6.253 -3.360 1.00 0.00 C ATOM 271 C ALA A 15 22.319 -6.328 -3.436 1.00 0.00 C ATOM 272 O ALA A 15 22.877 -7.219 -4.046 1.00 0.00 O ATOM 273 CB ALA A 15 20.242 -5.300 -4.434 1.00 0.00 C ATOM 0 H ALA A 15 20.051 -4.770 -2.015 1.00 0.00 H new ATOM 0 HA ALA A 15 20.369 -7.247 -3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.514 -5.672 -5.422 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.156 -5.243 -4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.669 -4.308 -4.290 1.00 0.00 H new ATOM 279 N ARG A 16 22.936 -5.368 -2.792 1.00 0.00 N ATOM 280 CA ARG A 16 24.429 -5.262 -2.742 1.00 0.00 C ATOM 281 C ARG A 16 24.995 -6.484 -2.009 1.00 0.00 C ATOM 282 O ARG A 16 25.965 -7.076 -2.437 1.00 0.00 O ATOM 283 CB ARG A 16 24.783 -3.964 -1.999 1.00 0.00 C ATOM 284 CG ARG A 16 26.284 -3.595 -2.038 1.00 0.00 C ATOM 285 CD ARG A 16 26.700 -2.839 -0.653 1.00 0.00 C ATOM 286 NE ARG A 16 25.528 -2.013 -0.040 1.00 0.00 N ATOM 287 CZ ARG A 16 25.521 -0.861 -0.720 1.00 0.00 C ATOM 288 NH1 ARG A 16 26.490 0.011 -0.670 1.00 0.00 N ATOM 289 NH2 ARG A 16 24.432 -0.670 -1.413 1.00 0.00 N ATOM 0 H ARG A 16 22.451 -4.630 -2.282 1.00 0.00 H new ATOM 0 HA ARG A 16 24.858 -5.237 -3.744 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.208 -3.144 -2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 16 24.471 -4.059 -0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.886 -4.494 -2.168 1.00 0.00 H new ATOM 0 HG3 ARG A 16 26.488 -2.949 -2.892 1.00 0.00 H new ATOM 0 HD2 ARG A 16 27.035 -3.579 0.073 1.00 0.00 H new ATOM 0 HD3 ARG A 16 27.544 -2.176 -0.845 1.00 0.00 H new ATOM 0 HE ARG A 16 24.902 -2.291 0.716 1.00 0.00 H new ATOM 0 HH11 ARG A 16 27.309 -0.169 -0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 16 26.429 0.873 -1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 16 23.689 -1.369 -1.399 1.00 0.00 H new ATOM 0 HH22 ARG A 16 24.323 0.178 -1.969 1.00 0.00 H new