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= 0.00946 K(o=0.0095,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 15.817 6.318 3.015 1.00 0.00 N ATOM 78 CA ARG A 6 16.563 5.296 3.813 1.00 0.00 C ATOM 79 C ARG A 6 16.038 3.891 3.486 1.00 0.00 C ATOM 80 O ARG A 6 16.745 2.910 3.616 1.00 0.00 O ATOM 81 CB ARG A 6 16.375 5.608 5.310 1.00 0.00 C ATOM 82 CG ARG A 6 17.416 4.817 6.132 1.00 0.00 C ATOM 83 CD ARG A 6 17.559 5.426 7.539 1.00 0.00 C ATOM 84 NE ARG A 6 18.235 6.758 7.429 1.00 0.00 N ATOM 85 CZ ARG A 6 19.519 6.865 7.187 1.00 0.00 C ATOM 86 NH1 ARG A 6 20.277 5.812 7.029 1.00 0.00 N ATOM 87 NH2 ARG A 6 20.049 8.053 7.102 1.00 0.00 N ATOM 0 HA ARG A 6 17.624 5.329 3.565 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.491 6.677 5.488 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.366 5.340 5.625 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.112 3.773 6.209 1.00 0.00 H new ATOM 0 HG3 ARG A 6 18.379 4.831 5.622 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.578 5.539 8.002 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.139 4.761 8.179 1.00 0.00 H new ATOM 0 HE ARG A 6 17.680 7.606 7.546 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.872 4.878 7.093 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.273 5.924 6.842 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.466 8.881 7.223 1.00 0.00 H new ATOM 0 HH22 ARG A 6 21.046 8.154 6.914 1.00 0.00 H new ATOM 101 N ARG A 7 14.800 3.851 3.071 1.00 0.00 N ATOM 102 CA ARG A 7 14.147 2.560 2.705 1.00 0.00 C ATOM 103 C ARG A 7 14.671 2.182 1.314 1.00 0.00 C ATOM 104 O ARG A 7 14.949 1.032 1.034 1.00 0.00 O ATOM 105 CB ARG A 7 12.621 2.766 2.676 1.00 0.00 C ATOM 106 CG ARG A 7 11.901 1.418 2.884 1.00 0.00 C ATOM 107 CD ARG A 7 10.394 1.580 2.585 1.00 0.00 C ATOM 108 NE ARG A 7 9.831 2.676 3.438 1.00 0.00 N ATOM 109 CZ ARG A 7 9.564 2.498 4.709 1.00 0.00 C ATOM 110 NH1 ARG A 7 9.776 1.352 5.300 1.00 0.00 N ATOM 111 NH2 ARG A 7 9.073 3.492 5.398 1.00 0.00 N ATOM 0 H ARG A 7 14.204 4.672 2.968 1.00 0.00 H new ATOM 0 HA ARG A 7 14.370 1.769 3.421 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.326 3.469 3.455 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.323 3.203 1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.332 0.660 2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.043 1.073 3.908 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.244 1.812 1.531 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.870 0.645 2.783 1.00 0.00 H new ATOM 0 HE ARG A 7 9.650 3.587 3.017 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.158 0.568 4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.559 1.241 6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.903 4.391 4.946 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.860 3.370 6.388 1.00 0.00 H new ATOM 125 N ASN A 8 14.787 3.196 0.492 1.00 0.00 N ATOM 126 CA ASN A 8 15.280 3.017 -0.902 1.00 0.00 C ATOM 127 C ASN A 8 16.715 2.493 -0.924 1.00 0.00 C ATOM 128 O ASN A 8 16.981 1.484 -1.545 1.00 0.00 O ATOM 129 CB ASN A 8 15.209 4.368 -1.637 1.00 0.00 C ATOM 130 CG ASN A 8 13.752 4.685 -1.993 1.00 0.00 C ATOM 131 OD1 ASN A 8 13.193 4.136 -2.920 1.00 0.00 O ATOM 132 ND2 ASN A 8 13.108 5.566 -1.280 1.00 0.00 N ATOM 0 H ASN A 8 14.555 4.158 0.737 1.00 0.00 H new ATOM 0 HA ASN A 8 14.649 2.282 -1.401 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.620 5.158 -1.008 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.816 4.333 -2.542 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.138 5.791 -1.502 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.574 6.030 -0.500 1.00 0.00 H new ATOM 139 N ARG A 9 17.592 3.187 -0.241 1.00 0.00 N ATOM 140 CA ARG A 9 19.027 2.757 -0.204 1.00 0.00 C ATOM 141 C ARG A 9 19.173 1.385 0.472 1.00 0.00 C ATOM 142 O ARG A 9 20.083 0.640 0.163 1.00 0.00 O ATOM 143 CB ARG A 9 19.854 3.830 0.556 1.00 0.00 C ATOM 144 CG ARG A 9 19.397 3.975 2.023 1.00 0.00 C ATOM 145 CD ARG A 9 20.342 3.199 2.957 1.00 0.00 C ATOM 146 NE ARG A 9 19.699 3.117 4.305 1.00 0.00 N ATOM 147 CZ ARG A 9 20.385 2.761 5.364 1.00 0.00 C ATOM 148 NH1 ARG A 9 21.654 2.463 5.285 1.00 0.00 N ATOM 149 NH2 ARG A 9 19.787 2.702 6.521 1.00 0.00 N ATOM 0 H ARG A 9 17.378 4.030 0.291 1.00 0.00 H new ATOM 0 HA ARG A 9 19.399 2.661 -1.224 1.00 0.00 H new ATOM 0 HB2 ARG A 9 20.910 3.561 0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.757 4.790 0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.382 5.028 2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.379 3.601 2.132 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.530 2.200 2.564 1.00 0.00 H new ATOM 0 HD3 ARG A 9 21.307 3.702 3.025 1.00 0.00 H new ATOM 0 HE ARG A 9 18.709 3.342 4.402 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.133 2.505 4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.167 2.189 6.123 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.796 2.931 6.595 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.310 2.426 7.352 1.00 0.00 H new ATOM 163 N ALA A 10 18.264 1.102 1.374 1.00 0.00 N ATOM 164 CA ALA A 10 18.289 -0.203 2.103 1.00 0.00 C ATOM 165 C ALA A 10 17.918 -1.334 1.134 1.00 0.00 C ATOM 166 O ALA A 10 18.404 -2.442 1.260 1.00 0.00 O ATOM 167 CB ALA A 10 17.284 -0.150 3.259 1.00 0.00 C ATOM 0 H ALA A 10 17.500 1.725 1.637 1.00 0.00 H new ATOM 0 HA ALA A 10 19.287 -0.389 2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.296 -1.099 3.796 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.556 0.656 3.941 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.284 0.030 2.864 1.00 0.00 H new ATOM 173 N ARG A 11 17.062 -1.014 0.191 1.00 0.00 N ATOM 174 CA ARG A 11 16.624 -2.029 -0.816 1.00 0.00 C ATOM 175 C ARG A 11 17.778 -2.343 -1.777 1.00 0.00 C ATOM 176 O ARG A 11 17.785 -3.377 -2.413 1.00 0.00 O ATOM 177 CB ARG A 11 15.413 -1.467 -1.596 1.00 0.00 C ATOM 178 CG ARG A 11 14.091 -1.906 -0.912 1.00 0.00 C ATOM 179 CD ARG A 11 13.030 -0.782 -0.977 1.00 0.00 C ATOM 180 NE ARG A 11 13.021 -0.183 -2.350 1.00 0.00 N ATOM 181 CZ ARG A 11 12.558 1.023 -2.567 1.00 0.00 C ATOM 182 NH1 ARG A 11 12.082 1.764 -1.601 1.00 0.00 N ATOM 183 NH2 ARG A 11 12.573 1.494 -3.782 1.00 0.00 N ATOM 0 H ARG A 11 16.647 -0.089 0.077 1.00 0.00 H new ATOM 0 HA ARG A 11 16.336 -2.952 -0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.468 -0.379 -1.635 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.435 -1.824 -2.626 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.706 -2.802 -1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.285 -2.167 0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.045 -1.183 -0.737 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.252 -0.015 -0.235 1.00 0.00 H new ATOM 0 HE ARG A 11 13.383 -0.726 -3.133 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.064 1.407 -0.646 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.729 2.699 -1.802 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.941 0.926 -4.545 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.217 2.431 -3.970 1.00 0.00 H new ATOM 197 N ARG A 12 18.724 -1.440 -1.859 1.00 0.00 N ATOM 198 CA ARG A 12 19.897 -1.660 -2.762 1.00 0.00 C ATOM 199 C ARG A 12 20.954 -2.374 -1.915 1.00 0.00 C ATOM 200 O ARG A 12 21.735 -3.155 -2.425 1.00 0.00 O ATOM 201 CB ARG A 12 20.485 -0.313 -3.276 1.00 0.00 C ATOM 202 CG ARG A 12 19.427 0.804 -3.382 1.00 0.00 C ATOM 203 CD ARG A 12 18.255 0.411 -4.307 1.00 0.00 C ATOM 204 NE ARG A 12 17.333 1.590 -4.377 1.00 0.00 N ATOM 205 CZ ARG A 12 16.028 1.475 -4.334 1.00 0.00 C ATOM 206 NH1 ARG A 12 15.432 0.316 -4.231 1.00 0.00 N ATOM 207 NH2 ARG A 12 15.307 2.559 -4.398 1.00 0.00 N ATOM 0 H ARG A 12 18.735 -0.561 -1.341 1.00 0.00 H new ATOM 0 HA ARG A 12 19.596 -2.237 -3.636 1.00 0.00 H new ATOM 0 HB2 ARG A 12 21.280 0.010 -2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 12 20.939 -0.471 -4.255 1.00 0.00 H new ATOM 0 HG2 ARG A 12 19.042 1.033 -2.388 1.00 0.00 H new ATOM 0 HG3 ARG A 12 19.897 1.712 -3.759 1.00 0.00 H new ATOM 0 HD2 ARG A 12 18.620 0.148 -5.300 1.00 0.00 H new ATOM 0 HD3 ARG A 12 17.733 -0.463 -3.917 1.00 0.00 H new ATOM 0 HE ARG A 12 17.738 2.522 -4.462 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.985 -0.539 -4.181 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.414 0.267 -4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.760 3.469 -4.480 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.289 2.497 -4.367 1.00 0.00 H new ATOM 221 N TRP A 13 20.934 -2.073 -0.638 1.00 0.00 N ATOM 222 CA TRP A 13 21.899 -2.684 0.321 1.00 0.00 C ATOM 223 C TRP A 13 21.657 -4.190 0.445 1.00 0.00 C ATOM 224 O TRP A 13 22.599 -4.955 0.477 1.00 0.00 O ATOM 225 CB TRP A 13 21.735 -2.013 1.700 1.00 0.00 C ATOM 226 CG TRP A 13 22.787 -2.595 2.656 1.00 0.00 C ATOM 227 CD1 TRP A 13 24.047 -2.101 2.845 1.00 0.00 C ATOM 228 CD2 TRP A 13 22.630 -3.695 3.451 1.00 0.00 C ATOM 229 NE1 TRP A 13 24.581 -2.910 3.726 1.00 0.00 N ATOM 230 CE2 TRP A 13 23.818 -3.896 4.152 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.557 -4.566 3.645 1.00 0.00 C ATOM 232 CZ2 TRP A 13 23.934 -4.961 5.042 1.00 0.00 C ATOM 233 CZ3 TRP A 13 21.674 -5.631 4.533 1.00 0.00 C ATOM 234 CH2 TRP A 13 22.862 -5.830 5.232 1.00 0.00 C ATOM 0 H TRP A 13 20.276 -1.417 -0.216 1.00 0.00 H new ATOM 0 HA TRP A 13 22.913 -2.529 -0.048 1.00 0.00 H new ATOM 0 HB2 TRP A 13 21.859 -0.934 1.613 1.00 0.00 H new ATOM 0 HB3 TRP A 13 20.732 -2.188 2.089 1.00 0.00 H new ATOM 0 HD1 TRP A 13 24.499 -1.240 2.375 1.00 0.00 H new ATOM 0 HE1 TRP A 13 25.535 -2.784 4.064 1.00 0.00 H new ATOM 0 HE3 TRP A 13 20.634 -4.413 3.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 24.855 -5.113 5.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.842 -6.304 4.680 1.00 0.00 H new ATOM 0 HH2 TRP A 13 22.952 -6.657 5.921 1.00 0.00 H new ATOM 245 N ARG A 14 20.402 -4.564 0.511 1.00 0.00 N ATOM 246 CA ARG A 14 20.057 -6.016 0.635 1.00 0.00 C ATOM 247 C ARG A 14 20.338 -6.753 -0.686 1.00 0.00 C ATOM 248 O ARG A 14 20.314 -7.967 -0.736 1.00 0.00 O ATOM 249 CB ARG A 14 18.560 -6.134 1.030 1.00 0.00 C ATOM 250 CG ARG A 14 17.635 -5.630 -0.105 1.00 0.00 C ATOM 251 CD ARG A 14 17.044 -6.825 -0.892 1.00 0.00 C ATOM 252 NE ARG A 14 17.021 -6.483 -2.349 1.00 0.00 N ATOM 253 CZ ARG A 14 16.151 -5.639 -2.846 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.258 -5.052 -2.093 1.00 0.00 N ATOM 255 NH2 ARG A 14 16.178 -5.382 -4.124 1.00 0.00 N ATOM 0 H ARG A 14 19.604 -3.929 0.485 1.00 0.00 H new ATOM 0 HA ARG A 14 20.674 -6.480 1.404 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.324 -7.173 1.260 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.375 -5.557 1.936 1.00 0.00 H new ATOM 0 HG2 ARG A 14 16.829 -5.029 0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.196 -4.984 -0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.643 -7.720 -0.724 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.036 -7.046 -0.541 1.00 0.00 H new ATOM 0 HE ARG A 14 17.701 -6.919 -2.972 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.227 -5.247 -1.092 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.592 -4.399 -2.506 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.870 -5.836 -4.721 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.508 -4.727 -4.527 1.00 0.00 H new ATOM 269 N ALA A 15 20.592 -5.976 -1.708 1.00 0.00 N ATOM 270 CA ALA A 15 20.897 -6.520 -3.066 1.00 0.00 C ATOM 271 C ALA A 15 22.413 -6.384 -3.313 1.00 0.00 C ATOM 272 O ALA A 15 22.953 -6.990 -4.217 1.00 0.00 O ATOM 273 CB ALA A 15 20.111 -5.716 -4.108 1.00 0.00 C ATOM 0 H ALA A 15 20.601 -4.957 -1.655 1.00 0.00 H new ATOM 0 HA ALA A 15 20.611 -7.569 -3.140 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.325 -6.104 -5.104 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.043 -5.804 -3.906 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.405 -4.668 -4.056 1.00 0.00 H new ATOM 279 N ARG A 16 23.041 -5.583 -2.484 1.00 0.00 N ATOM 280 CA ARG A 16 24.511 -5.322 -2.569 1.00 0.00 C ATOM 281 C ARG A 16 25.315 -6.141 -1.541 1.00 0.00 C ATOM 282 O ARG A 16 26.510 -6.299 -1.705 1.00 0.00 O ATOM 283 CB ARG A 16 24.720 -3.802 -2.356 1.00 0.00 C ATOM 284 CG ARG A 16 26.219 -3.403 -2.421 1.00 0.00 C ATOM 285 CD ARG A 16 26.811 -3.316 -0.991 1.00 0.00 C ATOM 286 NE ARG A 16 28.213 -3.842 -1.018 1.00 0.00 N ATOM 287 CZ ARG A 16 29.207 -3.128 -1.487 1.00 0.00 C ATOM 288 NH1 ARG A 16 29.018 -1.923 -1.957 1.00 0.00 N ATOM 289 NH2 ARG A 16 30.409 -3.634 -1.486 1.00 0.00 N ATOM 0 H ARG A 16 22.576 -5.083 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 16 24.881 -5.634 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.165 -3.251 -3.115 1.00 0.00 H new ATOM 0 HB3 ARG A 16 24.310 -3.512 -1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.773 -4.136 -3.008 1.00 0.00 H new ATOM 0 HG3 ARG A 16 26.326 -2.443 -2.926 1.00 0.00 H new ATOM 0 HD2 ARG A 16 26.801 -2.284 -0.640 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.204 -3.895 -0.295 1.00 0.00 H new ATOM 0 HE ARG A 16 28.399 -4.780 -0.662 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.081 -1.519 -1.964 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.807 -1.386 -2.317 1.00 0.00 H new ATOM 0 HH21 ARG A 16 30.566 -4.574 -1.123 1.00 0.00 H new ATOM 0 HH22 ARG A 16 31.192 -3.089 -1.848 1.00 0.00 H new