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= -0.142 K(o=-0.14,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 16.538 6.796 1.521 1.00 0.00 N ATOM 78 CA ARG A 6 17.162 5.973 2.609 1.00 0.00 C ATOM 79 C ARG A 6 16.404 4.646 2.768 1.00 0.00 C ATOM 80 O ARG A 6 16.973 3.648 3.163 1.00 0.00 O ATOM 81 CB ARG A 6 17.116 6.755 3.943 1.00 0.00 C ATOM 82 CG ARG A 6 17.914 8.079 3.842 1.00 0.00 C ATOM 83 CD ARG A 6 19.427 7.801 3.684 1.00 0.00 C ATOM 84 NE ARG A 6 20.140 9.116 3.726 1.00 0.00 N ATOM 85 CZ ARG A 6 21.259 9.325 3.076 1.00 0.00 C ATOM 86 NH1 ARG A 6 21.822 8.393 2.355 1.00 0.00 N ATOM 87 NH2 ARG A 6 21.824 10.498 3.152 1.00 0.00 N ATOM 0 HA ARG A 6 18.198 5.763 2.344 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.080 6.970 4.206 1.00 0.00 H new ATOM 0 HB3 ARG A 6 17.527 6.139 4.743 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.556 8.660 2.992 1.00 0.00 H new ATOM 0 HG3 ARG A 6 17.742 8.681 4.734 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.781 7.149 4.482 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.625 7.289 2.742 1.00 0.00 H new ATOM 0 HE ARG A 6 19.742 9.875 4.279 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.391 7.471 2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.693 8.587 1.861 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.395 11.236 3.711 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.695 10.678 2.653 1.00 0.00 H new ATOM 101 N ARG A 7 15.134 4.685 2.452 1.00 0.00 N ATOM 102 CA ARG A 7 14.280 3.463 2.557 1.00 0.00 C ATOM 103 C ARG A 7 14.653 2.568 1.371 1.00 0.00 C ATOM 104 O ARG A 7 14.705 1.360 1.482 1.00 0.00 O ATOM 105 CB ARG A 7 12.789 3.882 2.499 1.00 0.00 C ATOM 106 CG ARG A 7 12.454 4.653 1.190 1.00 0.00 C ATOM 107 CD ARG A 7 11.178 5.499 1.379 1.00 0.00 C ATOM 108 NE ARG A 7 9.991 4.585 1.412 1.00 0.00 N ATOM 109 CZ ARG A 7 9.460 4.161 2.533 1.00 0.00 C ATOM 110 NH1 ARG A 7 9.935 4.509 3.700 1.00 0.00 N ATOM 111 NH2 ARG A 7 8.427 3.368 2.479 1.00 0.00 N ATOM 0 H ARG A 7 14.648 5.519 2.123 1.00 0.00 H new ATOM 0 HA ARG A 7 14.436 2.928 3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.160 2.995 2.569 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.554 4.508 3.360 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.289 5.298 0.916 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.313 3.948 0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.239 6.072 2.305 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.078 6.218 0.566 1.00 0.00 H new ATOM 0 HE ARG A 7 9.581 4.281 0.529 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.743 5.129 3.758 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.498 4.161 4.553 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.046 3.088 1.575 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.000 3.027 3.340 1.00 0.00 H new ATOM 125 N ASN A 8 14.907 3.225 0.266 1.00 0.00 N ATOM 126 CA ASN A 8 15.290 2.520 -0.990 1.00 0.00 C ATOM 127 C ASN A 8 16.682 1.908 -0.800 1.00 0.00 C ATOM 128 O ASN A 8 16.993 0.877 -1.363 1.00 0.00 O ATOM 129 CB ASN A 8 15.306 3.537 -2.136 1.00 0.00 C ATOM 130 CG ASN A 8 15.259 2.824 -3.493 1.00 0.00 C ATOM 131 OD1 ASN A 8 16.097 2.006 -3.819 1.00 0.00 O ATOM 132 ND2 ASN A 8 14.287 3.113 -4.313 1.00 0.00 N ATOM 0 H ASN A 8 14.863 4.241 0.184 1.00 0.00 H new ATOM 0 HA ASN A 8 14.579 1.728 -1.225 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.454 4.210 -2.043 1.00 0.00 H new ATOM 0 HB3 ASN A 8 16.205 4.150 -2.072 1.00 0.00 H new ATOM 0 HD21 ASN A 8 14.233 2.653 -5.222 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.581 3.799 -4.045 1.00 0.00 H new ATOM 139 N ARG A 9 17.469 2.584 0.001 1.00 0.00 N ATOM 140 CA ARG A 9 18.859 2.133 0.299 1.00 0.00 C ATOM 141 C ARG A 9 18.850 0.809 1.069 1.00 0.00 C ATOM 142 O ARG A 9 19.806 0.065 0.997 1.00 0.00 O ATOM 143 CB ARG A 9 19.565 3.223 1.129 1.00 0.00 C ATOM 144 CG ARG A 9 20.270 4.220 0.187 1.00 0.00 C ATOM 145 CD ARG A 9 21.743 3.788 -0.033 1.00 0.00 C ATOM 146 NE ARG A 9 22.593 5.014 -0.155 1.00 0.00 N ATOM 147 CZ ARG A 9 22.857 5.771 0.881 1.00 0.00 C ATOM 148 NH1 ARG A 9 22.391 5.492 2.070 1.00 0.00 N ATOM 149 NH2 ARG A 9 23.601 6.828 0.718 1.00 0.00 N ATOM 0 H ARG A 9 17.197 3.448 0.470 1.00 0.00 H new ATOM 0 HA ARG A 9 19.393 1.971 -0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.839 3.747 1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 9 20.292 2.768 1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.748 4.262 -0.769 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.236 5.223 0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.084 3.174 0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 9 21.827 3.179 -0.933 1.00 0.00 H new ATOM 0 HE ARG A 9 22.976 5.266 -1.066 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.806 4.668 2.208 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.612 6.099 2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.968 7.056 -0.206 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.816 7.428 1.514 1.00 0.00 H new ATOM 163 N ALA A 10 17.776 0.556 1.780 1.00 0.00 N ATOM 164 CA ALA A 10 17.657 -0.711 2.571 1.00 0.00 C ATOM 165 C ALA A 10 17.521 -1.891 1.603 1.00 0.00 C ATOM 166 O ALA A 10 18.075 -2.952 1.821 1.00 0.00 O ATOM 167 CB ALA A 10 16.420 -0.623 3.470 1.00 0.00 C ATOM 0 H ALA A 10 16.971 1.178 1.846 1.00 0.00 H new ATOM 0 HA ALA A 10 18.542 -0.855 3.191 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.325 -1.541 4.050 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.522 0.225 4.147 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.531 -0.490 2.854 1.00 0.00 H new ATOM 173 N ARG A 11 16.775 -1.655 0.552 1.00 0.00 N ATOM 174 CA ARG A 11 16.553 -2.711 -0.484 1.00 0.00 C ATOM 175 C ARG A 11 17.855 -2.821 -1.284 1.00 0.00 C ATOM 176 O ARG A 11 18.266 -3.893 -1.683 1.00 0.00 O ATOM 177 CB ARG A 11 15.381 -2.315 -1.446 1.00 0.00 C ATOM 178 CG ARG A 11 14.374 -1.315 -0.818 1.00 0.00 C ATOM 179 CD ARG A 11 13.731 -1.898 0.455 1.00 0.00 C ATOM 180 NE ARG A 11 13.025 -0.783 1.159 1.00 0.00 N ATOM 181 CZ ARG A 11 12.798 -0.813 2.449 1.00 0.00 C ATOM 182 NH1 ARG A 11 13.171 -1.822 3.192 1.00 0.00 N ATOM 183 NH2 ARG A 11 12.183 0.196 3.001 1.00 0.00 N ATOM 0 H ARG A 11 16.306 -0.768 0.366 1.00 0.00 H new ATOM 0 HA ARG A 11 16.286 -3.656 -0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.798 -1.877 -2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.847 -3.217 -1.745 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.885 -0.383 -0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.597 -1.073 -1.543 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.031 -2.693 0.200 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.491 -2.337 1.101 1.00 0.00 H new ATOM 0 HE ARG A 11 12.711 0.024 0.619 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.653 -2.615 2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.980 -1.816 4.194 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.889 0.988 2.430 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.996 0.193 4.004 1.00 0.00 H new ATOM 197 N ARG A 12 18.450 -1.671 -1.473 1.00 0.00 N ATOM 198 CA ARG A 12 19.733 -1.546 -2.223 1.00 0.00 C ATOM 199 C ARG A 12 20.869 -2.163 -1.396 1.00 0.00 C ATOM 200 O ARG A 12 21.882 -2.560 -1.936 1.00 0.00 O ATOM 201 CB ARG A 12 19.997 -0.055 -2.466 1.00 0.00 C ATOM 202 CG ARG A 12 20.931 0.162 -3.676 1.00 0.00 C ATOM 203 CD ARG A 12 21.427 1.637 -3.723 1.00 0.00 C ATOM 204 NE ARG A 12 20.384 2.566 -3.170 1.00 0.00 N ATOM 205 CZ ARG A 12 19.296 2.867 -3.836 1.00 0.00 C ATOM 206 NH1 ARG A 12 19.064 2.371 -5.022 1.00 0.00 N ATOM 207 NH2 ARG A 12 18.427 3.680 -3.301 1.00 0.00 N ATOM 0 H ARG A 12 18.085 -0.784 -1.125 1.00 0.00 H new ATOM 0 HA ARG A 12 19.677 -2.071 -3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.052 0.460 -2.637 1.00 0.00 H new ATOM 0 HB3 ARG A 12 20.444 0.387 -1.575 1.00 0.00 H new ATOM 0 HG2 ARG A 12 21.784 -0.513 -3.610 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.403 -0.080 -4.599 1.00 0.00 H new ATOM 0 HD2 ARG A 12 22.349 1.734 -3.149 1.00 0.00 H new ATOM 0 HD3 ARG A 12 21.660 1.915 -4.751 1.00 0.00 H new ATOM 0 HE ARG A 12 20.527 2.976 -2.247 1.00 0.00 H new ATOM 0 HH11 ARG A 12 19.737 1.735 -5.449 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.210 2.620 -5.521 1.00 0.00 H new ATOM 0 HH21 ARG A 12 18.599 4.073 -2.375 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.576 3.923 -3.808 1.00 0.00 H new ATOM 221 N TRP A 13 20.657 -2.224 -0.104 1.00 0.00 N ATOM 222 CA TRP A 13 21.684 -2.801 0.808 1.00 0.00 C ATOM 223 C TRP A 13 21.721 -4.313 0.665 1.00 0.00 C ATOM 224 O TRP A 13 22.771 -4.897 0.829 1.00 0.00 O ATOM 225 CB TRP A 13 21.344 -2.408 2.261 1.00 0.00 C ATOM 226 CG TRP A 13 22.501 -2.805 3.186 1.00 0.00 C ATOM 227 CD1 TRP A 13 23.539 -1.996 3.552 1.00 0.00 C ATOM 228 CD2 TRP A 13 22.672 -4.021 3.779 1.00 0.00 C ATOM 229 NE1 TRP A 13 24.272 -2.752 4.334 1.00 0.00 N ATOM 230 CE2 TRP A 13 23.841 -3.980 4.534 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.913 -5.188 3.737 1.00 0.00 C ATOM 232 CZ2 TRP A 13 24.251 -5.105 5.246 1.00 0.00 C ATOM 233 CZ3 TRP A 13 22.322 -6.313 4.447 1.00 0.00 C ATOM 234 CH2 TRP A 13 23.491 -6.271 5.202 1.00 0.00 C ATOM 0 H TRP A 13 19.809 -1.895 0.358 1.00 0.00 H new ATOM 0 HA TRP A 13 22.667 -2.409 0.547 1.00 0.00 H new ATOM 0 HB2 TRP A 13 21.165 -1.335 2.326 1.00 0.00 H new ATOM 0 HB3 TRP A 13 20.426 -2.904 2.577 1.00 0.00 H new ATOM 0 HD1 TRP A 13 23.715 -0.970 3.264 1.00 0.00 H new ATOM 0 HE1 TRP A 13 25.130 -2.407 4.764 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.005 -5.220 3.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 25.158 -5.073 5.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 21.733 -7.218 4.412 1.00 0.00 H new ATOM 0 HH2 TRP A 13 23.809 -7.143 5.754 1.00 0.00 H new ATOM 245 N ARG A 14 20.589 -4.897 0.374 1.00 0.00 N ATOM 246 CA ARG A 14 20.520 -6.381 0.206 1.00 0.00 C ATOM 247 C ARG A 14 20.847 -6.693 -1.256 1.00 0.00 C ATOM 248 O ARG A 14 21.394 -7.735 -1.561 1.00 0.00 O ATOM 249 CB ARG A 14 19.100 -6.852 0.568 1.00 0.00 C ATOM 250 CG ARG A 14 18.894 -6.668 2.088 1.00 0.00 C ATOM 251 CD ARG A 14 17.495 -7.161 2.512 1.00 0.00 C ATOM 252 NE ARG A 14 16.691 -5.974 2.952 1.00 0.00 N ATOM 253 CZ ARG A 14 15.847 -5.367 2.154 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.653 -5.761 0.923 1.00 0.00 N ATOM 255 NH2 ARG A 14 15.182 -4.341 2.607 1.00 0.00 N ATOM 0 H ARG A 14 19.703 -4.408 0.244 1.00 0.00 H new ATOM 0 HA ARG A 14 21.228 -6.897 0.855 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.358 -6.278 0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.966 -7.898 0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.660 -7.219 2.633 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.010 -5.617 2.351 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.003 -7.666 1.681 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.577 -7.885 3.322 1.00 0.00 H new ATOM 0 HE ARG A 14 16.805 -5.627 3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 14 16.166 -6.563 0.557 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.989 -5.266 0.328 1.00 0.00 H new ATOM 0 HH21 ARG A 14 15.324 -4.025 3.566 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.520 -3.855 2.002 1.00 0.00 H new ATOM 269 N ALA A 15 20.495 -5.765 -2.114 1.00 0.00 N ATOM 270 CA ALA A 15 20.755 -5.927 -3.577 1.00 0.00 C ATOM 271 C ALA A 15 22.273 -5.895 -3.790 1.00 0.00 C ATOM 272 O ALA A 15 22.800 -6.600 -4.629 1.00 0.00 O ATOM 273 CB ALA A 15 20.088 -4.772 -4.337 1.00 0.00 C ATOM 0 H ALA A 15 20.033 -4.892 -1.858 1.00 0.00 H new ATOM 0 HA ALA A 15 20.347 -6.869 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.274 -4.884 -5.405 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.014 -4.787 -4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.502 -3.824 -3.994 1.00 0.00 H new ATOM 279 N ARG A 16 22.917 -5.066 -3.005 1.00 0.00 N ATOM 280 CA ARG A 16 24.402 -4.913 -3.076 1.00 0.00 C ATOM 281 C ARG A 16 25.045 -5.709 -1.924 1.00 0.00 C ATOM 282 O ARG A 16 26.243 -5.913 -1.914 1.00 0.00 O ATOM 283 CB ARG A 16 24.755 -3.413 -2.954 1.00 0.00 C ATOM 284 CG ARG A 16 24.080 -2.580 -4.075 1.00 0.00 C ATOM 285 CD ARG A 16 24.668 -2.928 -5.462 1.00 0.00 C ATOM 286 NE ARG A 16 23.924 -4.098 -6.032 1.00 0.00 N ATOM 287 CZ ARG A 16 22.703 -3.982 -6.495 1.00 0.00 C ATOM 288 NH1 ARG A 16 22.069 -2.840 -6.480 1.00 0.00 N ATOM 289 NH2 ARG A 16 22.111 -5.037 -6.980 1.00 0.00 N ATOM 0 H ARG A 16 22.466 -4.478 -2.305 1.00 0.00 H new ATOM 0 HA ARG A 16 24.780 -5.294 -4.025 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.437 -3.041 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 16 25.836 -3.287 -3.006 1.00 0.00 H new ATOM 0 HG2 ARG A 16 23.006 -2.768 -4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 16 24.218 -1.517 -3.875 1.00 0.00 H new ATOM 0 HD2 ARG A 16 24.588 -2.070 -6.130 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.728 -3.164 -5.372 1.00 0.00 H new ATOM 0 HE ARG A 16 24.380 -5.010 -6.060 1.00 0.00 H new ATOM 0 HH11 ARG A 16 22.524 -2.009 -6.101 1.00 0.00 H new ATOM 0 HH12 ARG A 16 21.119 -2.779 -6.847 1.00 0.00 H new ATOM 0 HH21 ARG A 16 22.598 -5.933 -6.995 1.00 0.00 H new ATOM 0 HH22 ARG A 16 21.161 -4.966 -7.345 1.00 0.00 H new