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= -2.62 K(o=-2.6,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 14.568 6.318 1.813 1.00 0.00 N ATOM 78 CA ARG A 6 15.336 5.816 2.992 1.00 0.00 C ATOM 79 C ARG A 6 15.219 4.284 2.971 1.00 0.00 C ATOM 80 O ARG A 6 16.077 3.573 3.459 1.00 0.00 O ATOM 81 CB ARG A 6 14.730 6.385 4.306 1.00 0.00 C ATOM 82 CG ARG A 6 13.174 6.393 4.263 1.00 0.00 C ATOM 83 CD ARG A 6 12.583 6.029 5.651 1.00 0.00 C ATOM 84 NE ARG A 6 11.386 5.155 5.439 1.00 0.00 N ATOM 85 CZ ARG A 6 11.510 3.896 5.102 1.00 0.00 C ATOM 86 NH1 ARG A 6 12.683 3.348 4.941 1.00 0.00 N ATOM 87 NH2 ARG A 6 10.437 3.174 4.926 1.00 0.00 N ATOM 0 HA ARG A 6 16.379 6.130 2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.068 5.787 5.152 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.095 7.399 4.466 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.819 7.378 3.958 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.823 5.682 3.515 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.327 5.512 6.257 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.302 6.932 6.193 1.00 0.00 H new ATOM 0 HE ARG A 6 10.453 5.549 5.560 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.528 3.903 5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.755 2.365 4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.515 3.592 5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.521 2.192 4.663 1.00 0.00 H new ATOM 101 N ARG A 7 14.131 3.846 2.385 1.00 0.00 N ATOM 102 CA ARG A 7 13.826 2.396 2.253 1.00 0.00 C ATOM 103 C ARG A 7 14.627 1.851 1.070 1.00 0.00 C ATOM 104 O ARG A 7 15.102 0.733 1.112 1.00 0.00 O ATOM 105 CB ARG A 7 12.317 2.225 2.001 1.00 0.00 C ATOM 106 CG ARG A 7 11.891 0.764 2.308 1.00 0.00 C ATOM 107 CD ARG A 7 11.212 0.148 1.073 1.00 0.00 C ATOM 108 NE ARG A 7 12.254 -0.067 0.022 1.00 0.00 N ATOM 109 CZ ARG A 7 11.932 -0.307 -1.224 1.00 0.00 C ATOM 110 NH1 ARG A 7 10.683 -0.369 -1.606 1.00 0.00 N ATOM 111 NH2 ARG A 7 12.884 -0.485 -2.098 1.00 0.00 N ATOM 0 H ARG A 7 13.422 4.458 1.981 1.00 0.00 H new ATOM 0 HA ARG A 7 14.095 1.854 3.160 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.754 2.916 2.628 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.082 2.471 0.965 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.763 0.173 2.588 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.208 0.746 3.157 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.735 -0.797 1.334 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.429 0.809 0.701 1.00 0.00 H new ATOM 0 HE ARG A 7 13.239 -0.026 0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.935 -0.229 -0.927 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.457 -0.557 -2.583 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.860 -0.436 -1.806 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.652 -0.673 -3.073 1.00 0.00 H new ATOM 125 N ASN A 8 14.746 2.669 0.051 1.00 0.00 N ATOM 126 CA ASN A 8 15.505 2.257 -1.167 1.00 0.00 C ATOM 127 C ASN A 8 16.985 2.085 -0.817 1.00 0.00 C ATOM 128 O ASN A 8 17.628 1.182 -1.314 1.00 0.00 O ATOM 129 CB ASN A 8 15.310 3.342 -2.232 1.00 0.00 C ATOM 130 CG ASN A 8 16.123 3.062 -3.496 1.00 0.00 C ATOM 131 OD1 ASN A 8 15.601 2.608 -4.495 1.00 0.00 O ATOM 132 ND2 ASN A 8 17.401 3.319 -3.499 1.00 0.00 N ATOM 0 H ASN A 8 14.348 3.607 0.013 1.00 0.00 H new ATOM 0 HA ASN A 8 15.142 1.303 -1.550 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.253 3.410 -2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.601 4.309 -1.821 1.00 0.00 H new ATOM 0 HD21 ASN A 8 17.955 3.139 -4.336 1.00 0.00 H new ATOM 0 HD22 ASN A 8 17.847 3.700 -2.664 1.00 0.00 H new ATOM 139 N ARG A 9 17.469 2.958 0.031 1.00 0.00 N ATOM 140 CA ARG A 9 18.901 2.906 0.460 1.00 0.00 C ATOM 141 C ARG A 9 19.196 1.570 1.155 1.00 0.00 C ATOM 142 O ARG A 9 20.212 0.948 0.907 1.00 0.00 O ATOM 143 CB ARG A 9 19.166 4.079 1.419 1.00 0.00 C ATOM 144 CG ARG A 9 19.471 5.357 0.599 1.00 0.00 C ATOM 145 CD ARG A 9 19.123 6.619 1.413 1.00 0.00 C ATOM 146 NE ARG A 9 20.105 6.770 2.535 1.00 0.00 N ATOM 147 CZ ARG A 9 19.866 6.320 3.743 1.00 0.00 C ATOM 148 NH1 ARG A 9 18.751 5.710 4.048 1.00 0.00 N ATOM 149 NH2 ARG A 9 20.770 6.491 4.668 1.00 0.00 N ATOM 0 H ARG A 9 16.926 3.714 0.449 1.00 0.00 H new ATOM 0 HA ARG A 9 19.554 2.987 -0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.299 4.243 2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 9 20.005 3.845 2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.525 5.375 0.322 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.898 5.346 -0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.149 7.499 0.770 1.00 0.00 H new ATOM 0 HD3 ARG A 9 18.110 6.543 1.808 1.00 0.00 H new ATOM 0 HE ARG A 9 20.992 7.240 2.352 1.00 0.00 H new ATOM 0 HH11 ARG A 9 18.034 5.572 3.336 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.598 5.372 4.998 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.644 6.968 4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.603 6.148 5.614 1.00 0.00 H new ATOM 163 N ALA A 10 18.284 1.176 2.008 1.00 0.00 N ATOM 164 CA ALA A 10 18.441 -0.111 2.754 1.00 0.00 C ATOM 165 C ALA A 10 18.333 -1.273 1.762 1.00 0.00 C ATOM 166 O ALA A 10 19.035 -2.260 1.872 1.00 0.00 O ATOM 167 CB ALA A 10 17.335 -0.210 3.811 1.00 0.00 C ATOM 0 H ALA A 10 17.432 1.694 2.221 1.00 0.00 H new ATOM 0 HA ALA A 10 19.412 -0.151 3.248 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.440 -1.145 4.361 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.416 0.629 4.502 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.361 -0.184 3.322 1.00 0.00 H new ATOM 173 N ARG A 11 17.444 -1.100 0.815 1.00 0.00 N ATOM 174 CA ARG A 11 17.222 -2.141 -0.232 1.00 0.00 C ATOM 175 C ARG A 11 18.431 -2.187 -1.172 1.00 0.00 C ATOM 176 O ARG A 11 18.652 -3.183 -1.831 1.00 0.00 O ATOM 177 CB ARG A 11 15.930 -1.791 -1.018 1.00 0.00 C ATOM 178 CG ARG A 11 14.799 -2.781 -0.664 1.00 0.00 C ATOM 179 CD ARG A 11 14.419 -2.672 0.833 1.00 0.00 C ATOM 180 NE ARG A 11 13.500 -3.801 1.178 1.00 0.00 N ATOM 181 CZ ARG A 11 13.932 -5.035 1.269 1.00 0.00 C ATOM 182 NH1 ARG A 11 15.187 -5.336 1.063 1.00 0.00 N ATOM 183 NH2 ARG A 11 13.089 -5.983 1.573 1.00 0.00 N ATOM 0 H ARG A 11 16.857 -0.271 0.723 1.00 0.00 H new ATOM 0 HA ARG A 11 17.106 -3.122 0.228 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.618 -0.773 -0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.128 -1.824 -2.089 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.924 -2.576 -1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.117 -3.799 -0.890 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.314 -2.710 1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.934 -1.716 1.031 1.00 0.00 H new ATOM 0 HE ARG A 11 12.513 -3.606 1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.855 -4.603 0.825 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.498 -6.304 1.140 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.107 -5.759 1.736 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.412 -6.948 1.647 1.00 0.00 H new ATOM 197 N ARG A 12 19.173 -1.106 -1.201 1.00 0.00 N ATOM 198 CA ARG A 12 20.383 -1.024 -2.076 1.00 0.00 C ATOM 199 C ARG A 12 21.452 -1.960 -1.511 1.00 0.00 C ATOM 200 O ARG A 12 22.090 -2.691 -2.245 1.00 0.00 O ATOM 201 CB ARG A 12 20.905 0.441 -2.098 1.00 0.00 C ATOM 202 CG ARG A 12 21.187 0.881 -3.561 1.00 0.00 C ATOM 203 CD ARG A 12 19.922 1.476 -4.234 1.00 0.00 C ATOM 204 NE ARG A 12 18.709 0.718 -3.787 1.00 0.00 N ATOM 205 CZ ARG A 12 17.674 0.513 -4.562 1.00 0.00 C ATOM 206 NH1 ARG A 12 17.628 0.952 -5.790 1.00 0.00 N ATOM 207 NH2 ARG A 12 16.660 -0.151 -4.083 1.00 0.00 N ATOM 0 H ARG A 12 18.989 -0.268 -0.649 1.00 0.00 H new ATOM 0 HA ARG A 12 20.138 -1.322 -3.096 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.169 1.105 -1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.815 0.521 -1.503 1.00 0.00 H new ATOM 0 HG2 ARG A 12 21.987 1.621 -3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 12 21.538 0.025 -4.138 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.821 2.530 -3.973 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.016 1.424 -5.319 1.00 0.00 H new ATOM 0 HE ARG A 12 18.689 0.346 -2.838 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.415 1.474 -6.175 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.805 0.773 -6.365 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.685 -0.498 -3.124 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.842 -0.324 -4.667 1.00 0.00 H new ATOM 221 N TRP A 13 21.609 -1.902 -0.212 1.00 0.00 N ATOM 222 CA TRP A 13 22.617 -2.767 0.463 1.00 0.00 C ATOM 223 C TRP A 13 22.169 -4.225 0.340 1.00 0.00 C ATOM 224 O TRP A 13 22.972 -5.087 0.041 1.00 0.00 O ATOM 225 CB TRP A 13 22.716 -2.359 1.943 1.00 0.00 C ATOM 226 CG TRP A 13 23.678 -3.320 2.657 1.00 0.00 C ATOM 227 CD1 TRP A 13 25.037 -3.282 2.558 1.00 0.00 C ATOM 228 CD2 TRP A 13 23.331 -4.349 3.480 1.00 0.00 C ATOM 229 NE1 TRP A 13 25.442 -4.274 3.314 1.00 0.00 N ATOM 230 CE2 TRP A 13 24.499 -4.975 3.911 1.00 0.00 C ATOM 231 CE3 TRP A 13 22.093 -4.820 3.912 1.00 0.00 C ATOM 232 CZ2 TRP A 13 24.429 -6.070 4.772 1.00 0.00 C ATOM 233 CZ3 TRP A 13 22.021 -5.913 4.771 1.00 0.00 C ATOM 234 CH2 TRP A 13 23.189 -6.538 5.201 1.00 0.00 C ATOM 0 H TRP A 13 21.080 -1.290 0.409 1.00 0.00 H new ATOM 0 HA TRP A 13 23.597 -2.651 -0.001 1.00 0.00 H new ATOM 0 HB2 TRP A 13 23.074 -1.333 2.029 1.00 0.00 H new ATOM 0 HB3 TRP A 13 21.732 -2.393 2.411 1.00 0.00 H new ATOM 0 HD1 TRP A 13 25.642 -2.593 1.988 1.00 0.00 H new ATOM 0 HE1 TRP A 13 26.431 -4.491 3.433 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.187 -4.336 3.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 25.335 -6.554 5.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 21.060 -6.276 5.104 1.00 0.00 H new ATOM 0 HH2 TRP A 13 23.133 -7.386 5.867 1.00 0.00 H new ATOM 245 N ARG A 14 20.899 -4.444 0.574 1.00 0.00 N ATOM 246 CA ARG A 14 20.332 -5.825 0.486 1.00 0.00 C ATOM 247 C ARG A 14 20.335 -6.311 -0.970 1.00 0.00 C ATOM 248 O ARG A 14 20.307 -7.500 -1.215 1.00 0.00 O ATOM 249 CB ARG A 14 18.886 -5.814 1.036 1.00 0.00 C ATOM 250 CG ARG A 14 18.924 -6.005 2.572 1.00 0.00 C ATOM 251 CD ARG A 14 17.525 -6.349 3.110 1.00 0.00 C ATOM 252 NE ARG A 14 17.066 -7.622 2.471 1.00 0.00 N ATOM 253 CZ ARG A 14 15.831 -8.039 2.588 1.00 0.00 C ATOM 254 NH1 ARG A 14 14.946 -7.362 3.270 1.00 0.00 N ATOM 255 NH2 ARG A 14 15.481 -9.154 2.010 1.00 0.00 N ATOM 0 H ARG A 14 20.226 -3.720 0.824 1.00 0.00 H new ATOM 0 HA ARG A 14 20.945 -6.505 1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.396 -4.873 0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.302 -6.609 0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.624 -6.801 2.828 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.289 -5.095 3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.553 -6.459 4.194 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.826 -5.542 2.890 1.00 0.00 H new ATOM 0 HE ARG A 14 17.731 -8.177 1.932 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.212 -6.489 3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.989 -7.707 3.347 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.166 -9.688 1.476 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.522 -9.492 2.092 1.00 0.00 H new ATOM 269 N ALA A 15 20.371 -5.387 -1.898 1.00 0.00 N ATOM 270 CA ALA A 15 20.380 -5.775 -3.343 1.00 0.00 C ATOM 271 C ALA A 15 21.769 -6.322 -3.701 1.00 0.00 C ATOM 272 O ALA A 15 21.894 -7.198 -4.534 1.00 0.00 O ATOM 273 CB ALA A 15 20.067 -4.546 -4.211 1.00 0.00 C ATOM 0 H ALA A 15 20.394 -4.383 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 15 19.624 -6.539 -3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.074 -4.832 -5.263 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.084 -4.156 -3.948 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.821 -3.777 -4.039 1.00 0.00 H new ATOM 279 N ARG A 16 22.764 -5.776 -3.047 1.00 0.00 N ATOM 280 CA ARG A 16 24.178 -6.203 -3.285 1.00 0.00 C ATOM 281 C ARG A 16 24.604 -7.294 -2.291 1.00 0.00 C ATOM 282 O ARG A 16 25.562 -8.002 -2.531 1.00 0.00 O ATOM 283 CB ARG A 16 25.095 -4.973 -3.140 1.00 0.00 C ATOM 284 CG ARG A 16 24.777 -3.908 -4.229 1.00 0.00 C ATOM 285 CD ARG A 16 24.925 -4.481 -5.661 1.00 0.00 C ATOM 286 NE ARG A 16 26.198 -5.266 -5.743 1.00 0.00 N ATOM 287 CZ ARG A 16 26.335 -6.293 -6.547 1.00 0.00 C ATOM 288 NH1 ARG A 16 25.369 -6.694 -7.329 1.00 0.00 N ATOM 289 NH2 ARG A 16 27.474 -6.929 -6.561 1.00 0.00 N ATOM 0 H ARG A 16 22.655 -5.041 -2.348 1.00 0.00 H new ATOM 0 HA ARG A 16 24.259 -6.619 -4.289 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.968 -4.535 -2.150 1.00 0.00 H new ATOM 0 HB3 ARG A 16 26.138 -5.281 -3.221 1.00 0.00 H new ATOM 0 HG2 ARG A 16 23.761 -3.539 -4.089 1.00 0.00 H new ATOM 0 HG3 ARG A 16 25.445 -3.055 -4.109 1.00 0.00 H new ATOM 0 HD2 ARG A 16 24.074 -5.118 -5.901 1.00 0.00 H new ATOM 0 HD3 ARG A 16 24.934 -3.672 -6.391 1.00 0.00 H new ATOM 0 HE ARG A 16 26.985 -4.993 -5.154 1.00 0.00 H new ATOM 0 HH11 ARG A 16 24.474 -6.204 -7.326 1.00 0.00 H new ATOM 0 HH12 ARG A 16 25.509 -7.497 -7.942 1.00 0.00 H new ATOM 0 HH21 ARG A 16 28.236 -6.625 -5.955 1.00 0.00 H new ATOM 0 HH22 ARG A 16 27.603 -7.731 -7.178 1.00 0.00 H new