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= -0.183 X(o=-0.18,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 15.548 6.371 2.241 1.00 0.00 N ATOM 78 CA ARG A 6 16.488 5.524 3.042 1.00 0.00 C ATOM 79 C ARG A 6 16.045 4.047 3.001 1.00 0.00 C ATOM 80 O ARG A 6 16.853 3.150 3.153 1.00 0.00 O ATOM 81 CB ARG A 6 16.487 6.068 4.486 1.00 0.00 C ATOM 82 CG ARG A 6 17.501 5.309 5.395 1.00 0.00 C ATOM 83 CD ARG A 6 17.046 5.399 6.867 1.00 0.00 C ATOM 84 NE ARG A 6 15.693 4.766 6.979 1.00 0.00 N ATOM 85 CZ ARG A 6 15.538 3.476 7.143 1.00 0.00 C ATOM 86 NH1 ARG A 6 16.559 2.664 7.226 1.00 0.00 N ATOM 87 NH2 ARG A 6 14.329 2.994 7.223 1.00 0.00 N ATOM 0 HA ARG A 6 17.496 5.567 2.630 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.734 7.129 4.474 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.485 5.979 4.907 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.569 4.265 5.088 1.00 0.00 H new ATOM 0 HG3 ARG A 6 18.496 5.739 5.285 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.758 4.891 7.517 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.007 6.439 7.190 1.00 0.00 H new ATOM 0 HE ARG A 6 14.865 5.359 6.926 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.509 3.031 7.163 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.406 1.664 7.354 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.525 3.619 7.158 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.187 1.992 7.351 1.00 0.00 H new ATOM 101 N ARG A 7 14.768 3.848 2.790 1.00 0.00 N ATOM 102 CA ARG A 7 14.192 2.472 2.726 1.00 0.00 C ATOM 103 C ARG A 7 14.667 1.846 1.416 1.00 0.00 C ATOM 104 O ARG A 7 14.935 0.663 1.345 1.00 0.00 O ATOM 105 CB ARG A 7 12.653 2.584 2.763 1.00 0.00 C ATOM 106 CG ARG A 7 12.043 1.444 3.612 1.00 0.00 C ATOM 107 CD ARG A 7 10.518 1.666 3.734 1.00 0.00 C ATOM 108 NE ARG A 7 10.286 3.017 4.343 1.00 0.00 N ATOM 109 CZ ARG A 7 9.937 3.183 5.594 1.00 0.00 C ATOM 110 NH1 ARG A 7 9.760 2.175 6.406 1.00 0.00 N ATOM 111 NH2 ARG A 7 9.763 4.397 6.034 1.00 0.00 N ATOM 0 H ARG A 7 14.088 4.597 2.657 1.00 0.00 H new ATOM 0 HA ARG A 7 14.510 1.852 3.564 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.363 3.549 3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.256 2.542 1.749 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.247 0.479 3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.501 1.425 4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.046 1.605 2.753 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.069 0.889 4.352 1.00 0.00 H new ATOM 0 HE ARG A 7 10.405 3.843 3.757 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.894 1.221 6.071 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.488 2.342 7.375 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.899 5.191 5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.491 4.554 7.005 1.00 0.00 H new ATOM 125 N ASN A 8 14.751 2.693 0.419 1.00 0.00 N ATOM 126 CA ASN A 8 15.203 2.245 -0.926 1.00 0.00 C ATOM 127 C ASN A 8 16.712 1.986 -0.876 1.00 0.00 C ATOM 128 O ASN A 8 17.205 1.080 -1.516 1.00 0.00 O ATOM 129 CB ASN A 8 14.886 3.339 -1.960 1.00 0.00 C ATOM 130 CG ASN A 8 13.383 3.635 -1.923 1.00 0.00 C ATOM 131 OD1 ASN A 8 12.949 4.676 -1.471 1.00 0.00 O ATOM 132 ND2 ASN A 8 12.557 2.739 -2.389 1.00 0.00 N ATOM 0 H ASN A 8 14.522 3.685 0.485 1.00 0.00 H new ATOM 0 HA ASN A 8 14.687 1.329 -1.213 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.454 4.243 -1.739 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.182 3.013 -2.957 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.552 2.914 -2.373 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.916 1.863 -2.770 1.00 0.00 H new ATOM 139 N ARG A 9 17.396 2.799 -0.105 1.00 0.00 N ATOM 140 CA ARG A 9 18.879 2.654 0.038 1.00 0.00 C ATOM 141 C ARG A 9 19.170 1.337 0.761 1.00 0.00 C ATOM 142 O ARG A 9 20.156 0.681 0.483 1.00 0.00 O ATOM 143 CB ARG A 9 19.437 3.835 0.853 1.00 0.00 C ATOM 144 CG ARG A 9 19.325 5.153 0.044 1.00 0.00 C ATOM 145 CD ARG A 9 20.299 5.179 -1.157 1.00 0.00 C ATOM 146 NE ARG A 9 21.701 5.009 -0.655 1.00 0.00 N ATOM 147 CZ ARG A 9 22.382 3.898 -0.813 1.00 0.00 C ATOM 148 NH1 ARG A 9 21.886 2.853 -1.421 1.00 0.00 N ATOM 149 NH2 ARG A 9 23.598 3.838 -0.345 1.00 0.00 N ATOM 0 H ARG A 9 16.987 3.562 0.435 1.00 0.00 H new ATOM 0 HA ARG A 9 19.353 2.650 -0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.889 3.929 1.790 1.00 0.00 H new ATOM 0 HB3 ARG A 9 20.479 3.647 1.111 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.303 5.272 -0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.534 5.999 0.699 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.052 4.383 -1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.205 6.121 -1.697 1.00 0.00 H new ATOM 0 HE ARG A 9 22.144 5.789 -0.170 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.937 2.882 -1.793 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.448 2.008 -1.523 1.00 0.00 H new ATOM 0 HH21 ARG A 9 24.001 4.644 0.132 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.146 2.985 -0.456 1.00 0.00 H new ATOM 163 N ALA A 10 18.290 1.001 1.673 1.00 0.00 N ATOM 164 CA ALA A 10 18.436 -0.263 2.457 1.00 0.00 C ATOM 165 C ALA A 10 18.154 -1.417 1.485 1.00 0.00 C ATOM 166 O ALA A 10 18.703 -2.495 1.606 1.00 0.00 O ATOM 167 CB ALA A 10 17.417 -0.263 3.603 1.00 0.00 C ATOM 0 H ALA A 10 17.468 1.556 1.909 1.00 0.00 H new ATOM 0 HA ALA A 10 19.432 -0.362 2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.518 -1.183 4.179 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.599 0.594 4.252 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.409 -0.200 3.193 1.00 0.00 H new ATOM 173 N ARG A 11 17.289 -1.124 0.545 1.00 0.00 N ATOM 174 CA ARG A 11 16.888 -2.112 -0.499 1.00 0.00 C ATOM 175 C ARG A 11 18.073 -2.308 -1.455 1.00 0.00 C ATOM 176 O ARG A 11 18.248 -3.370 -2.021 1.00 0.00 O ATOM 177 CB ARG A 11 15.667 -1.554 -1.254 1.00 0.00 C ATOM 178 CG ARG A 11 14.599 -2.653 -1.447 1.00 0.00 C ATOM 179 CD ARG A 11 13.594 -2.621 -0.273 1.00 0.00 C ATOM 180 NE ARG A 11 12.973 -1.258 -0.190 1.00 0.00 N ATOM 181 CZ ARG A 11 12.071 -0.854 -1.050 1.00 0.00 C ATOM 182 NH1 ARG A 11 11.663 -1.623 -2.024 1.00 0.00 N ATOM 183 NH2 ARG A 11 11.574 0.345 -0.927 1.00 0.00 N ATOM 0 H ARG A 11 16.833 -0.216 0.458 1.00 0.00 H new ATOM 0 HA ARG A 11 16.623 -3.072 -0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.240 -0.718 -0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.978 -1.167 -2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.075 -2.501 -2.390 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.077 -3.631 -1.502 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.822 -3.377 -0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.101 -2.860 0.662 1.00 0.00 H new ATOM 0 HE ARG A 11 13.261 -0.627 0.558 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.048 -2.562 -2.128 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.959 -1.285 -2.680 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.888 0.952 -0.170 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.871 0.676 -1.588 1.00 0.00 H new ATOM 197 N ARG A 12 18.845 -1.257 -1.596 1.00 0.00 N ATOM 198 CA ARG A 12 20.043 -1.287 -2.488 1.00 0.00 C ATOM 199 C ARG A 12 21.121 -2.079 -1.745 1.00 0.00 C ATOM 200 O ARG A 12 21.888 -2.805 -2.347 1.00 0.00 O ATOM 201 CB ARG A 12 20.514 0.168 -2.761 1.00 0.00 C ATOM 202 CG ARG A 12 20.152 0.591 -4.210 1.00 0.00 C ATOM 203 CD ARG A 12 18.680 1.057 -4.298 1.00 0.00 C ATOM 204 NE ARG A 12 17.786 -0.121 -4.048 1.00 0.00 N ATOM 205 CZ ARG A 12 17.141 -0.742 -5.005 1.00 0.00 C ATOM 206 NH1 ARG A 12 17.224 -0.374 -6.256 1.00 0.00 N ATOM 207 NH2 ARG A 12 16.389 -1.762 -4.694 1.00 0.00 N ATOM 0 H ARG A 12 18.691 -0.367 -1.122 1.00 0.00 H new ATOM 0 HA ARG A 12 19.825 -1.752 -3.449 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.046 0.848 -2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.591 0.242 -2.612 1.00 0.00 H new ATOM 0 HG2 ARG A 12 20.812 1.396 -4.534 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.314 -0.247 -4.889 1.00 0.00 H new ATOM 0 HD2 ARG A 12 18.487 1.840 -3.564 1.00 0.00 H new ATOM 0 HD3 ARG A 12 18.477 1.484 -5.280 1.00 0.00 H new ATOM 0 HE ARG A 12 17.675 -0.454 -3.090 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.806 0.422 -6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.707 -0.883 -6.973 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.312 -2.061 -3.722 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.878 -2.260 -5.423 1.00 0.00 H new ATOM 221 N TRP A 13 21.136 -1.905 -0.445 1.00 0.00 N ATOM 222 CA TRP A 13 22.131 -2.620 0.409 1.00 0.00 C ATOM 223 C TRP A 13 21.752 -4.105 0.410 1.00 0.00 C ATOM 224 O TRP A 13 22.602 -4.964 0.535 1.00 0.00 O ATOM 225 CB TRP A 13 22.077 -2.062 1.837 1.00 0.00 C ATOM 226 CG TRP A 13 23.280 -2.613 2.616 1.00 0.00 C ATOM 227 CD1 TRP A 13 24.521 -2.041 2.671 1.00 0.00 C ATOM 228 CD2 TRP A 13 23.295 -3.754 3.365 1.00 0.00 C ATOM 229 NE1 TRP A 13 25.213 -2.849 3.438 1.00 0.00 N ATOM 230 CE2 TRP A 13 24.573 -3.900 3.903 1.00 0.00 C ATOM 231 CE3 TRP A 13 22.315 -4.706 3.645 1.00 0.00 C ATOM 232 CZ2 TRP A 13 24.871 -4.990 4.716 1.00 0.00 C ATOM 233 CZ3 TRP A 13 22.613 -5.796 4.458 1.00 0.00 C ATOM 234 CH2 TRP A 13 23.891 -5.938 4.994 1.00 0.00 C ATOM 0 H TRP A 13 20.496 -1.294 0.062 1.00 0.00 H new ATOM 0 HA TRP A 13 23.142 -2.485 0.026 1.00 0.00 H new ATOM 0 HB2 TRP A 13 22.102 -0.972 1.820 1.00 0.00 H new ATOM 0 HB3 TRP A 13 21.145 -2.352 2.323 1.00 0.00 H new ATOM 0 HD1 TRP A 13 24.855 -1.132 2.192 1.00 0.00 H new ATOM 0 HE1 TRP A 13 26.192 -2.672 3.661 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.324 -4.597 3.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 25.862 -5.100 5.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 21.853 -6.532 4.673 1.00 0.00 H new ATOM 0 HH2 TRP A 13 24.121 -6.784 5.625 1.00 0.00 H new ATOM 245 N ARG A 14 20.471 -4.344 0.271 1.00 0.00 N ATOM 246 CA ARG A 14 19.939 -5.737 0.245 1.00 0.00 C ATOM 247 C ARG A 14 20.316 -6.314 -1.128 1.00 0.00 C ATOM 248 O ARG A 14 20.613 -7.486 -1.255 1.00 0.00 O ATOM 249 CB ARG A 14 18.415 -5.681 0.430 1.00 0.00 C ATOM 250 CG ARG A 14 17.869 -7.114 0.677 1.00 0.00 C ATOM 251 CD ARG A 14 16.345 -7.216 0.372 1.00 0.00 C ATOM 252 NE ARG A 14 15.965 -6.336 -0.779 1.00 0.00 N ATOM 253 CZ ARG A 14 16.382 -6.576 -1.999 1.00 0.00 C ATOM 254 NH1 ARG A 14 17.151 -7.597 -2.271 1.00 0.00 N ATOM 255 NH2 ARG A 14 16.016 -5.771 -2.958 1.00 0.00 N ATOM 0 H ARG A 14 19.761 -3.618 0.173 1.00 0.00 H new ATOM 0 HA ARG A 14 20.348 -6.362 1.039 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.164 -5.035 1.271 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.946 -5.249 -0.454 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.412 -7.822 0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.052 -7.398 1.713 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.085 -8.250 0.145 1.00 0.00 H new ATOM 0 HD3 ARG A 14 15.774 -6.931 1.256 1.00 0.00 H new ATOM 0 HE ARG A 14 15.366 -5.528 -0.609 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.441 -8.230 -1.526 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.461 -7.761 -3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 14 15.416 -4.972 -2.752 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.330 -5.940 -3.914 1.00 0.00 H new ATOM 269 N ALA A 15 20.288 -5.450 -2.116 1.00 0.00 N ATOM 270 CA ALA A 15 20.638 -5.852 -3.514 1.00 0.00 C ATOM 271 C ALA A 15 22.168 -6.042 -3.576 1.00 0.00 C ATOM 272 O ALA A 15 22.688 -6.647 -4.491 1.00 0.00 O ATOM 273 CB ALA A 15 20.196 -4.744 -4.481 1.00 0.00 C ATOM 0 H ALA A 15 20.033 -4.468 -2.009 1.00 0.00 H new ATOM 0 HA ALA A 15 20.136 -6.778 -3.796 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.448 -5.030 -5.502 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.119 -4.599 -4.400 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.707 -3.815 -4.228 1.00 0.00 H new ATOM 279 N ARG A 16 22.822 -5.500 -2.577 1.00 0.00 N ATOM 280 CA ARG A 16 24.309 -5.566 -2.430 1.00 0.00 C ATOM 281 C ARG A 16 24.641 -6.698 -1.432 1.00 0.00 C ATOM 282 O ARG A 16 25.771 -7.136 -1.332 1.00 0.00 O ATOM 283 CB ARG A 16 24.788 -4.199 -1.908 1.00 0.00 C ATOM 284 CG ARG A 16 26.337 -4.100 -1.891 1.00 0.00 C ATOM 285 CD ARG A 16 26.798 -3.327 -0.634 1.00 0.00 C ATOM 286 NE ARG A 16 26.344 -4.062 0.592 1.00 0.00 N ATOM 287 CZ ARG A 16 26.985 -5.108 1.048 1.00 0.00 C ATOM 288 NH1 ARG A 16 28.055 -5.574 0.459 1.00 0.00 N ATOM 289 NH2 ARG A 16 26.542 -5.700 2.119 1.00 0.00 N ATOM 0 H ARG A 16 22.361 -4.991 -1.823 1.00 0.00 H new ATOM 0 HA ARG A 16 24.808 -5.779 -3.375 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.380 -3.407 -2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 16 24.402 -4.039 -0.901 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.775 -5.098 -1.896 1.00 0.00 H new ATOM 0 HG3 ARG A 16 26.688 -3.593 -2.790 1.00 0.00 H new ATOM 0 HD2 ARG A 16 27.883 -3.227 -0.632 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.385 -2.318 -0.641 1.00 0.00 H new ATOM 0 HE ARG A 16 25.512 -3.737 1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.413 -5.120 -0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 16 28.532 -6.391 0.840 1.00 0.00 H new ATOM 0 HH21 ARG A 16 25.708 -5.347 2.589 1.00 0.00 H new ATOM 0 HH22 ARG A 16 27.029 -6.517 2.489 1.00 0.00 H new