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= -1.63 X(o=-1.6,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 15.327 6.108 2.523 1.00 0.00 N ATOM 78 CA ARG A 6 15.976 5.148 3.476 1.00 0.00 C ATOM 79 C ARG A 6 15.608 3.708 3.117 1.00 0.00 C ATOM 80 O ARG A 6 16.419 2.810 3.244 1.00 0.00 O ATOM 81 CB ARG A 6 15.502 5.450 4.911 1.00 0.00 C ATOM 82 CG ARG A 6 16.391 6.538 5.547 1.00 0.00 C ATOM 83 CD ARG A 6 15.642 7.187 6.733 1.00 0.00 C ATOM 84 NE ARG A 6 16.650 7.610 7.757 1.00 0.00 N ATOM 85 CZ ARG A 6 17.144 6.761 8.624 1.00 0.00 C ATOM 86 NH1 ARG A 6 16.780 5.507 8.636 1.00 0.00 N ATOM 87 NH2 ARG A 6 18.020 7.181 9.495 1.00 0.00 N ATOM 0 HA ARG A 6 17.058 5.265 3.409 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.464 5.781 4.897 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.539 4.542 5.513 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.329 6.101 5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 6 16.645 7.295 4.805 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.065 8.046 6.392 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.935 6.480 7.167 1.00 0.00 H new ATOM 0 HE ARG A 6 16.959 8.582 7.780 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.096 5.168 7.960 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.180 4.866 9.322 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.311 8.159 9.495 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.413 6.532 10.176 1.00 0.00 H new ATOM 101 N ARG A 7 14.386 3.540 2.677 1.00 0.00 N ATOM 102 CA ARG A 7 13.885 2.190 2.287 1.00 0.00 C ATOM 103 C ARG A 7 14.581 1.801 0.983 1.00 0.00 C ATOM 104 O ARG A 7 14.864 0.644 0.741 1.00 0.00 O ATOM 105 CB ARG A 7 12.349 2.254 2.094 1.00 0.00 C ATOM 106 CG ARG A 7 11.960 3.339 1.052 1.00 0.00 C ATOM 107 CD ARG A 7 10.452 3.640 1.143 1.00 0.00 C ATOM 108 NE ARG A 7 9.688 2.429 0.708 1.00 0.00 N ATOM 109 CZ ARG A 7 9.509 2.149 -0.560 1.00 0.00 C ATOM 110 NH1 ARG A 7 9.988 2.912 -1.505 1.00 0.00 N ATOM 111 NH2 ARG A 7 8.835 1.079 -0.883 1.00 0.00 N ATOM 0 H ARG A 7 13.706 4.293 2.571 1.00 0.00 H new ATOM 0 HA ARG A 7 14.100 1.448 3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.980 1.282 1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.868 2.473 3.048 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.532 4.249 1.231 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.211 2.997 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.182 3.909 2.164 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.199 4.492 0.512 1.00 0.00 H new ATOM 0 HE ARG A 7 9.297 1.806 1.415 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.517 3.750 -1.265 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.833 2.670 -2.484 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.457 0.475 -0.153 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.687 0.847 -1.865 1.00 0.00 H new ATOM 125 N ASN A 8 14.831 2.813 0.190 1.00 0.00 N ATOM 126 CA ASN A 8 15.507 2.612 -1.117 1.00 0.00 C ATOM 127 C ASN A 8 17.000 2.343 -0.871 1.00 0.00 C ATOM 128 O ASN A 8 17.610 1.542 -1.552 1.00 0.00 O ATOM 129 CB ASN A 8 15.314 3.879 -1.965 1.00 0.00 C ATOM 130 CG ASN A 8 15.768 3.592 -3.400 1.00 0.00 C ATOM 131 OD1 ASN A 8 14.977 3.284 -4.269 1.00 0.00 O ATOM 132 ND2 ASN A 8 17.038 3.680 -3.685 1.00 0.00 N ATOM 0 H ASN A 8 14.590 3.781 0.401 1.00 0.00 H new ATOM 0 HA ASN A 8 15.083 1.760 -1.647 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.267 4.183 -1.955 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.890 4.704 -1.546 1.00 0.00 H new ATOM 0 HD21 ASN A 8 17.362 3.491 -4.633 1.00 0.00 H new ATOM 0 HD22 ASN A 8 17.707 3.938 -2.959 1.00 0.00 H new ATOM 139 N ARG A 9 17.528 3.032 0.109 1.00 0.00 N ATOM 140 CA ARG A 9 18.971 2.892 0.486 1.00 0.00 C ATOM 141 C ARG A 9 19.209 1.482 1.026 1.00 0.00 C ATOM 142 O ARG A 9 20.212 0.858 0.738 1.00 0.00 O ATOM 143 CB ARG A 9 19.321 3.933 1.579 1.00 0.00 C ATOM 144 CG ARG A 9 20.321 4.982 1.041 1.00 0.00 C ATOM 145 CD ARG A 9 21.761 4.563 1.408 1.00 0.00 C ATOM 146 NE ARG A 9 22.088 3.275 0.719 1.00 0.00 N ATOM 147 CZ ARG A 9 22.430 3.239 -0.546 1.00 0.00 C ATOM 148 NH1 ARG A 9 22.501 4.327 -1.266 1.00 0.00 N ATOM 149 NH2 ARG A 9 22.705 2.090 -1.096 1.00 0.00 N ATOM 0 H ARG A 9 17.009 3.701 0.677 1.00 0.00 H new ATOM 0 HA ARG A 9 19.601 3.062 -0.387 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.412 4.431 1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.749 3.427 2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.222 5.071 -0.041 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.098 5.962 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.466 5.339 1.109 1.00 0.00 H new ATOM 0 HD3 ARG A 9 21.855 4.446 2.488 1.00 0.00 H new ATOM 0 HE ARG A 9 22.044 2.403 1.247 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.288 5.232 -0.846 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.770 4.272 -2.248 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.653 1.234 -0.543 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.973 2.046 -2.079 1.00 0.00 H new ATOM 163 N ALA A 10 18.253 1.039 1.801 1.00 0.00 N ATOM 164 CA ALA A 10 18.333 -0.316 2.410 1.00 0.00 C ATOM 165 C ALA A 10 18.116 -1.377 1.348 1.00 0.00 C ATOM 166 O ALA A 10 18.723 -2.426 1.401 1.00 0.00 O ATOM 167 CB ALA A 10 17.266 -0.430 3.506 1.00 0.00 C ATOM 0 H ALA A 10 17.413 1.566 2.038 1.00 0.00 H new ATOM 0 HA ALA A 10 19.320 -0.467 2.847 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.315 -1.420 3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.445 0.328 4.268 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.279 -0.280 3.070 1.00 0.00 H new ATOM 173 N ARG A 11 17.255 -1.063 0.415 1.00 0.00 N ATOM 174 CA ARG A 11 16.951 -2.016 -0.690 1.00 0.00 C ATOM 175 C ARG A 11 18.210 -2.153 -1.557 1.00 0.00 C ATOM 176 O ARG A 11 18.458 -3.197 -2.129 1.00 0.00 O ATOM 177 CB ARG A 11 15.766 -1.441 -1.495 1.00 0.00 C ATOM 178 CG ARG A 11 15.422 -2.335 -2.713 1.00 0.00 C ATOM 179 CD ARG A 11 14.615 -1.533 -3.766 1.00 0.00 C ATOM 180 NE ARG A 11 15.309 -0.246 -4.101 1.00 0.00 N ATOM 181 CZ ARG A 11 16.448 -0.212 -4.750 1.00 0.00 C ATOM 182 NH1 ARG A 11 17.051 -1.302 -5.140 1.00 0.00 N ATOM 183 NH2 ARG A 11 16.990 0.944 -5.012 1.00 0.00 N ATOM 0 H ARG A 11 16.746 -0.180 0.372 1.00 0.00 H new ATOM 0 HA ARG A 11 16.676 -3.004 -0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.893 -1.354 -0.848 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.011 -0.436 -1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.339 -2.716 -3.162 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.845 -3.200 -2.385 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.492 -2.131 -4.669 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.616 -1.324 -3.383 1.00 0.00 H new ATOM 0 HE ARG A 11 14.880 0.634 -3.814 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.637 -2.213 -4.942 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.936 -1.243 -5.643 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.528 1.803 -4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.876 0.990 -5.516 1.00 0.00 H new ATOM 197 N ARG A 12 18.964 -1.085 -1.618 1.00 0.00 N ATOM 198 CA ARG A 12 20.215 -1.085 -2.425 1.00 0.00 C ATOM 199 C ARG A 12 21.295 -1.924 -1.754 1.00 0.00 C ATOM 200 O ARG A 12 21.859 -2.791 -2.392 1.00 0.00 O ATOM 201 CB ARG A 12 20.699 0.365 -2.594 1.00 0.00 C ATOM 202 CG ARG A 12 19.861 1.043 -3.691 1.00 0.00 C ATOM 203 CD ARG A 12 20.053 2.570 -3.640 1.00 0.00 C ATOM 204 NE ARG A 12 21.503 2.891 -3.827 1.00 0.00 N ATOM 205 CZ ARG A 12 22.087 2.807 -4.997 1.00 0.00 C ATOM 206 NH1 ARG A 12 21.428 2.437 -6.062 1.00 0.00 N ATOM 207 NH2 ARG A 12 23.353 3.102 -5.097 1.00 0.00 N ATOM 0 H ARG A 12 18.762 -0.208 -1.138 1.00 0.00 H new ATOM 0 HA ARG A 12 20.010 -1.524 -3.402 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.600 0.908 -1.654 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.755 0.381 -2.862 1.00 0.00 H new ATOM 0 HG2 ARG A 12 20.156 0.665 -4.670 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.807 0.797 -3.558 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.459 3.049 -4.418 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.702 2.961 -2.685 1.00 0.00 H new ATOM 0 HE ARG A 12 22.053 3.184 -3.019 1.00 0.00 H new ATOM 0 HH11 ARG A 12 20.437 2.206 -5.994 1.00 0.00 H new ATOM 0 HH12 ARG A 12 21.904 2.379 -6.962 1.00 0.00 H new ATOM 0 HH21 ARG A 12 23.876 3.394 -4.271 1.00 0.00 H new ATOM 0 HH22 ARG A 12 23.821 3.041 -6.001 1.00 0.00 H new ATOM 221 N TRP A 13 21.557 -1.657 -0.496 1.00 0.00 N ATOM 222 CA TRP A 13 22.611 -2.467 0.184 1.00 0.00 C ATOM 223 C TRP A 13 22.116 -3.889 0.431 1.00 0.00 C ATOM 224 O TRP A 13 22.919 -4.786 0.586 1.00 0.00 O ATOM 225 CB TRP A 13 23.046 -1.760 1.534 1.00 0.00 C ATOM 226 CG TRP A 13 22.089 -1.669 2.740 1.00 0.00 C ATOM 227 CD1 TRP A 13 21.679 -0.461 3.239 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.533 -2.665 3.509 1.00 0.00 C ATOM 229 NE1 TRP A 13 20.916 -0.765 4.257 1.00 0.00 N ATOM 230 CE2 TRP A 13 20.764 -2.045 4.500 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.587 -4.061 3.498 1.00 0.00 C ATOM 232 CZ2 TRP A 13 20.069 -2.791 5.447 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.895 -4.813 4.443 1.00 0.00 C ATOM 234 CH2 TRP A 13 20.134 -4.179 5.418 1.00 0.00 C ATOM 0 H TRP A 13 21.104 -0.940 0.070 1.00 0.00 H new ATOM 0 HA TRP A 13 23.486 -2.533 -0.462 1.00 0.00 H new ATOM 0 HB2 TRP A 13 23.946 -2.267 1.881 1.00 0.00 H new ATOM 0 HB3 TRP A 13 23.333 -0.740 1.279 1.00 0.00 H new ATOM 0 HD1 TRP A 13 21.930 0.524 2.873 1.00 0.00 H new ATOM 0 HE1 TRP A 13 20.466 -0.049 4.828 1.00 0.00 H new ATOM 0 HE3 TRP A 13 22.175 -4.564 2.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 19.480 -2.292 6.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.950 -5.891 4.419 1.00 0.00 H new ATOM 0 HH2 TRP A 13 19.595 -4.762 6.150 1.00 0.00 H new ATOM 245 N ARG A 14 20.814 -4.068 0.453 1.00 0.00 N ATOM 246 CA ARG A 14 20.246 -5.433 0.682 1.00 0.00 C ATOM 247 C ARG A 14 20.441 -6.217 -0.620 1.00 0.00 C ATOM 248 O ARG A 14 20.808 -7.375 -0.598 1.00 0.00 O ATOM 249 CB ARG A 14 18.749 -5.309 1.027 1.00 0.00 C ATOM 250 CG ARG A 14 18.095 -6.710 1.166 1.00 0.00 C ATOM 251 CD ARG A 14 17.195 -6.994 -0.052 1.00 0.00 C ATOM 252 NE ARG A 14 16.950 -8.470 -0.116 1.00 0.00 N ATOM 253 CZ ARG A 14 17.666 -9.266 -0.873 1.00 0.00 C ATOM 254 NH1 ARG A 14 18.639 -8.815 -1.618 1.00 0.00 N ATOM 255 NH2 ARG A 14 17.396 -10.541 -0.879 1.00 0.00 N ATOM 0 H ARG A 14 20.124 -3.328 0.322 1.00 0.00 H new ATOM 0 HA ARG A 14 20.739 -5.944 1.509 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.631 -4.754 1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.238 -4.740 0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.868 -7.475 1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.506 -6.757 2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.252 -6.455 0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.674 -6.648 -0.968 1.00 0.00 H new ATOM 0 HE ARG A 14 16.200 -8.870 0.449 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.859 -7.819 -1.621 1.00 0.00 H new ATOM 0 HH12 ARG A 14 19.179 -9.459 -2.197 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.638 -10.905 -0.301 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.942 -11.175 -1.462 1.00 0.00 H new ATOM 269 N ALA A 15 20.186 -5.542 -1.715 1.00 0.00 N ATOM 270 CA ALA A 15 20.332 -6.168 -3.065 1.00 0.00 C ATOM 271 C ALA A 15 21.815 -6.475 -3.305 1.00 0.00 C ATOM 272 O ALA A 15 22.160 -7.454 -3.936 1.00 0.00 O ATOM 273 CB ALA A 15 19.808 -5.191 -4.123 1.00 0.00 C ATOM 0 H ALA A 15 19.878 -4.570 -1.729 1.00 0.00 H new ATOM 0 HA ALA A 15 19.761 -7.094 -3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.910 -5.637 -5.112 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.758 -4.974 -3.929 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.384 -4.266 -4.081 1.00 0.00 H new ATOM 279 N ARG A 16 22.641 -5.605 -2.778 1.00 0.00 N ATOM 280 CA ARG A 16 24.123 -5.746 -2.909 1.00 0.00 C ATOM 281 C ARG A 16 24.546 -6.974 -2.088 1.00 0.00 C ATOM 282 O ARG A 16 25.372 -7.760 -2.510 1.00 0.00 O ATOM 283 CB ARG A 16 24.775 -4.458 -2.369 1.00 0.00 C ATOM 284 CG ARG A 16 26.323 -4.522 -2.479 1.00 0.00 C ATOM 285 CD ARG A 16 26.963 -4.212 -1.103 1.00 0.00 C ATOM 286 NE ARG A 16 28.281 -4.914 -1.014 1.00 0.00 N ATOM 287 CZ ARG A 16 28.360 -6.192 -0.738 1.00 0.00 C ATOM 288 NH1 ARG A 16 27.290 -6.912 -0.529 1.00 0.00 N ATOM 289 NH2 ARG A 16 29.534 -6.755 -0.669 1.00 0.00 N ATOM 0 H ARG A 16 22.342 -4.785 -2.251 1.00 0.00 H new ATOM 0 HA ARG A 16 24.435 -5.885 -3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.404 -3.598 -2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 16 24.488 -4.311 -1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.631 -5.511 -2.819 1.00 0.00 H new ATOM 0 HG3 ARG A 16 26.673 -3.806 -3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 16 27.099 -3.137 -0.984 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.305 -4.541 -0.298 1.00 0.00 H new ATOM 0 HE ARG A 16 29.139 -4.385 -1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 16 26.367 -6.481 -0.579 1.00 0.00 H new ATOM 0 HH12 ARG A 16 27.378 -7.906 -0.316 1.00 0.00 H new ATOM 0 HH21 ARG A 16 30.375 -6.201 -0.829 1.00 0.00 H new ATOM 0 HH22 ARG A 16 29.611 -7.749 -0.455 1.00 0.00 H new