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= -1.24! C(o=-1.2!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 15.098 6.409 2.323 1.00 0.00 N ATOM 78 CA ARG A 6 16.011 5.646 3.226 1.00 0.00 C ATOM 79 C ARG A 6 15.734 4.142 3.085 1.00 0.00 C ATOM 80 O ARG A 6 16.625 3.327 3.226 1.00 0.00 O ATOM 81 CB ARG A 6 15.769 6.107 4.683 1.00 0.00 C ATOM 82 CG ARG A 6 16.879 5.562 5.624 1.00 0.00 C ATOM 83 CD ARG A 6 18.291 6.156 5.247 1.00 0.00 C ATOM 84 NE ARG A 6 18.944 5.198 4.244 1.00 0.00 N ATOM 85 CZ ARG A 6 20.236 5.532 4.234 1.00 0.00 C ATOM 86 NH1 ARG A 6 20.686 6.582 3.574 1.00 0.00 N ATOM 87 NH2 ARG A 6 21.080 4.775 4.894 1.00 0.00 N ATOM 0 HA ARG A 6 17.051 5.833 2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.751 7.196 4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.794 5.758 5.023 1.00 0.00 H new ATOM 0 HG2 ARG A 6 16.640 5.815 6.657 1.00 0.00 H new ATOM 0 HG3 ARG A 6 16.911 4.474 5.561 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.185 7.150 4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.912 6.261 6.137 1.00 0.00 H new ATOM 0 HE ARG A 6 18.489 4.464 3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.039 7.170 3.048 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.681 6.806 3.590 1.00 0.00 H new ATOM 0 HH21 ARG A 6 20.743 3.955 5.398 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.073 5.007 4.903 1.00 0.00 H new ATOM 101 N ARG A 7 14.490 3.836 2.802 1.00 0.00 N ATOM 102 CA ARG A 7 14.053 2.420 2.631 1.00 0.00 C ATOM 103 C ARG A 7 14.635 1.928 1.305 1.00 0.00 C ATOM 104 O ARG A 7 14.987 0.772 1.163 1.00 0.00 O ATOM 105 CB ARG A 7 12.508 2.366 2.604 1.00 0.00 C ATOM 106 CG ARG A 7 11.943 2.904 3.965 1.00 0.00 C ATOM 107 CD ARG A 7 10.435 3.215 3.878 1.00 0.00 C ATOM 108 NE ARG A 7 10.200 4.236 2.807 1.00 0.00 N ATOM 109 CZ ARG A 7 8.914 4.587 2.807 1.00 0.00 C ATOM 110 NH1 ARG A 7 8.188 4.793 3.885 1.00 0.00 N ATOM 111 NH2 ARG A 7 8.403 4.714 1.615 1.00 0.00 N ATOM 0 H ARG A 7 13.747 4.524 2.681 1.00 0.00 H new ATOM 0 HA ARG A 7 14.400 1.790 3.450 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.127 2.965 1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.172 1.343 2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.117 2.166 4.748 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.484 3.806 4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.877 2.305 3.658 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.073 3.587 4.836 1.00 0.00 H new ATOM 0 HE ARG A 7 10.912 4.605 2.177 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.606 4.686 4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.208 5.060 3.796 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.982 4.547 0.792 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.424 4.980 1.505 1.00 0.00 H new ATOM 125 N ASN A 8 14.715 2.846 0.373 1.00 0.00 N ATOM 126 CA ASN A 8 15.266 2.511 -0.968 1.00 0.00 C ATOM 127 C ASN A 8 16.773 2.272 -0.815 1.00 0.00 C ATOM 128 O ASN A 8 17.356 1.489 -1.542 1.00 0.00 O ATOM 129 CB ASN A 8 15.006 3.680 -1.937 1.00 0.00 C ATOM 130 CG ASN A 8 13.496 3.834 -2.153 1.00 0.00 C ATOM 131 OD1 ASN A 8 12.986 3.618 -3.233 1.00 0.00 O ATOM 132 ND2 ASN A 8 12.746 4.205 -1.152 1.00 0.00 N ATOM 0 H ASN A 8 14.420 3.816 0.488 1.00 0.00 H new ATOM 0 HA ASN A 8 14.787 1.618 -1.369 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.423 4.602 -1.532 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.504 3.496 -2.889 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.740 4.311 -1.281 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.166 4.389 -0.241 1.00 0.00 H new ATOM 139 N ARG A 9 17.353 2.961 0.140 1.00 0.00 N ATOM 140 CA ARG A 9 18.819 2.818 0.399 1.00 0.00 C ATOM 141 C ARG A 9 19.054 1.428 1.007 1.00 0.00 C ATOM 142 O ARG A 9 20.099 0.835 0.822 1.00 0.00 O ATOM 143 CB ARG A 9 19.292 3.924 1.383 1.00 0.00 C ATOM 144 CG ARG A 9 20.804 4.302 1.062 1.00 0.00 C ATOM 145 CD ARG A 9 20.923 5.443 0.049 1.00 0.00 C ATOM 146 NE ARG A 9 22.356 5.880 -0.209 1.00 0.00 N ATOM 147 CZ ARG A 9 22.678 5.298 -1.373 1.00 0.00 C ATOM 148 NH1 ARG A 9 22.923 4.005 -1.475 1.00 0.00 N ATOM 149 NH2 ARG A 9 22.761 6.048 -2.445 1.00 0.00 N ATOM 0 H ARG A 9 16.871 3.618 0.753 1.00 0.00 H new ATOM 0 HA ARG A 9 19.384 2.924 -0.527 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.657 4.805 1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.203 3.574 2.411 1.00 0.00 H new ATOM 0 HG2 ARG A 9 21.307 4.587 1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 9 21.320 3.423 0.676 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.472 5.130 -0.893 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.350 6.298 0.408 1.00 0.00 H new ATOM 0 HE ARG A 9 22.941 6.481 0.372 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.870 3.409 -0.649 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.165 3.602 -2.380 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.582 7.050 -2.381 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.004 5.629 -3.343 1.00 0.00 H new ATOM 163 N ALA A 10 18.060 0.956 1.720 1.00 0.00 N ATOM 164 CA ALA A 10 18.161 -0.387 2.359 1.00 0.00 C ATOM 165 C ALA A 10 17.983 -1.443 1.276 1.00 0.00 C ATOM 166 O ALA A 10 18.578 -2.502 1.337 1.00 0.00 O ATOM 167 CB ALA A 10 17.063 -0.521 3.427 1.00 0.00 C ATOM 0 H ALA A 10 17.182 1.447 1.885 1.00 0.00 H new ATOM 0 HA ALA A 10 19.131 -0.517 2.839 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.131 -1.501 3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.193 0.254 4.182 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.085 -0.411 2.959 1.00 0.00 H new ATOM 173 N ARG A 11 17.162 -1.101 0.315 1.00 0.00 N ATOM 174 CA ARG A 11 16.891 -2.027 -0.820 1.00 0.00 C ATOM 175 C ARG A 11 18.151 -2.105 -1.696 1.00 0.00 C ATOM 176 O ARG A 11 18.304 -3.020 -2.482 1.00 0.00 O ATOM 177 CB ARG A 11 15.700 -1.483 -1.643 1.00 0.00 C ATOM 178 CG ARG A 11 14.357 -1.876 -1.005 1.00 0.00 C ATOM 179 CD ARG A 11 13.231 -0.945 -1.555 1.00 0.00 C ATOM 180 NE ARG A 11 13.281 -0.957 -3.082 1.00 0.00 N ATOM 181 CZ ARG A 11 13.259 0.325 -3.454 1.00 0.00 C ATOM 182 NH1 ARG A 11 12.109 0.969 -3.630 1.00 0.00 N ATOM 183 NH2 ARG A 11 14.379 0.962 -3.660 1.00 0.00 N ATOM 0 H ARG A 11 16.665 -0.211 0.271 1.00 0.00 H new ATOM 0 HA ARG A 11 16.641 -3.022 -0.453 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.769 -0.397 -1.713 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.750 -1.872 -2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.126 -2.917 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.418 -1.790 0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.256 -1.286 -1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.365 0.070 -1.181 1.00 0.00 H new ATOM 0 HE ARG A 11 13.323 -1.774 -3.691 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.225 0.483 -3.481 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.111 1.949 -3.914 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.270 0.480 -3.537 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.364 1.941 -3.944 1.00 0.00 H new ATOM 197 N ARG A 12 19.014 -1.131 -1.523 1.00 0.00 N ATOM 198 CA ARG A 12 20.280 -1.086 -2.307 1.00 0.00 C ATOM 199 C ARG A 12 21.338 -1.942 -1.616 1.00 0.00 C ATOM 200 O ARG A 12 22.001 -2.720 -2.277 1.00 0.00 O ATOM 201 CB ARG A 12 20.775 0.386 -2.418 1.00 0.00 C ATOM 202 CG ARG A 12 20.067 1.128 -3.573 1.00 0.00 C ATOM 203 CD ARG A 12 20.492 2.617 -3.598 1.00 0.00 C ATOM 204 NE ARG A 12 22.009 2.734 -3.654 1.00 0.00 N ATOM 205 CZ ARG A 12 22.291 3.026 -4.923 1.00 0.00 C ATOM 206 NH1 ARG A 12 22.279 4.277 -5.367 1.00 0.00 N ATOM 207 NH2 ARG A 12 22.594 2.058 -5.743 1.00 0.00 N ATOM 0 H ARG A 12 18.890 -0.361 -0.865 1.00 0.00 H new ATOM 0 HA ARG A 12 20.102 -1.477 -3.309 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.588 0.907 -1.479 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.853 0.399 -2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 12 20.316 0.656 -4.524 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.986 1.054 -3.453 1.00 0.00 H new ATOM 0 HD2 ARG A 12 20.050 3.114 -4.462 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.114 3.125 -2.711 1.00 0.00 H new ATOM 0 HE ARG A 12 22.668 2.614 -2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 12 22.050 5.041 -4.732 1.00 0.00 H new ATOM 0 HH12 ARG A 12 22.499 4.474 -6.343 1.00 0.00 H new ATOM 0 HH21 ARG A 12 22.613 1.094 -5.410 1.00 0.00 H new ATOM 0 HH22 ARG A 12 22.812 2.265 -6.718 1.00 0.00 H new ATOM 221 N TRP A 13 21.477 -1.794 -0.317 1.00 0.00 N ATOM 222 CA TRP A 13 22.510 -2.626 0.368 1.00 0.00 C ATOM 223 C TRP A 13 22.064 -4.079 0.509 1.00 0.00 C ATOM 224 O TRP A 13 22.912 -4.941 0.638 1.00 0.00 O ATOM 225 CB TRP A 13 22.867 -2.009 1.785 1.00 0.00 C ATOM 226 CG TRP A 13 21.814 -1.904 2.906 1.00 0.00 C ATOM 227 CD1 TRP A 13 21.429 -0.698 3.423 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.141 -2.897 3.577 1.00 0.00 C ATOM 229 NE1 TRP A 13 20.562 -1.000 4.356 1.00 0.00 N ATOM 230 CE2 TRP A 13 20.323 -2.279 4.529 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.128 -4.289 3.499 1.00 0.00 C ATOM 232 CZ2 TRP A 13 19.510 -3.028 5.374 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.318 -5.044 4.344 1.00 0.00 C ATOM 234 CH2 TRP A 13 19.508 -4.414 5.280 1.00 0.00 C ATOM 0 H TRP A 13 20.942 -1.159 0.275 1.00 0.00 H new ATOM 0 HA TRP A 13 23.405 -2.619 -0.253 1.00 0.00 H new ATOM 0 HB2 TRP A 13 23.698 -2.591 2.184 1.00 0.00 H new ATOM 0 HB3 TRP A 13 23.241 -1.001 1.606 1.00 0.00 H new ATOM 0 HD1 TRP A 13 21.765 0.285 3.127 1.00 0.00 H new ATOM 0 HE1 TRP A 13 20.099 -0.284 4.916 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.754 -4.788 2.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 18.882 -2.533 6.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.320 -6.122 4.271 1.00 0.00 H new ATOM 0 HH2 TRP A 13 18.878 -5.000 5.933 1.00 0.00 H new ATOM 245 N ARG A 14 20.773 -4.334 0.480 1.00 0.00 N ATOM 246 CA ARG A 14 20.312 -5.754 0.609 1.00 0.00 C ATOM 247 C ARG A 14 20.471 -6.429 -0.763 1.00 0.00 C ATOM 248 O ARG A 14 20.644 -7.630 -0.846 1.00 0.00 O ATOM 249 CB ARG A 14 18.821 -5.792 1.066 1.00 0.00 C ATOM 250 CG ARG A 14 17.831 -5.272 -0.049 1.00 0.00 C ATOM 251 CD ARG A 14 17.318 -6.372 -0.993 1.00 0.00 C ATOM 252 NE ARG A 14 17.584 -6.084 -2.459 1.00 0.00 N ATOM 253 CZ ARG A 14 16.391 -5.744 -2.965 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.780 -4.611 -2.675 1.00 0.00 N ATOM 255 NH2 ARG A 14 15.822 -6.585 -3.794 1.00 0.00 N ATOM 0 H ARG A 14 20.036 -3.637 0.375 1.00 0.00 H new ATOM 0 HA ARG A 14 20.905 -6.281 1.356 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.554 -6.813 1.336 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.704 -5.184 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 14 16.978 -4.793 0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.335 -4.507 -0.639 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.789 -7.318 -0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.245 -6.496 -0.844 1.00 0.00 H new ATOM 0 HE ARG A 14 18.476 -6.138 -2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 14 16.216 -3.945 -2.037 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.871 -4.401 -3.088 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.288 -7.461 -4.032 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.913 -6.364 -4.201 1.00 0.00 H new ATOM 269 N ALA A 15 20.405 -5.623 -1.799 1.00 0.00 N ATOM 270 CA ALA A 15 20.548 -6.152 -3.191 1.00 0.00 C ATOM 271 C ALA A 15 22.016 -6.525 -3.407 1.00 0.00 C ATOM 272 O ALA A 15 22.325 -7.564 -3.956 1.00 0.00 O ATOM 273 CB ALA A 15 20.124 -5.064 -4.190 1.00 0.00 C ATOM 0 H ALA A 15 20.257 -4.616 -1.737 1.00 0.00 H new ATOM 0 HA ALA A 15 19.918 -7.029 -3.340 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.226 -5.444 -5.207 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.085 -4.788 -4.008 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.760 -4.187 -4.065 1.00 0.00 H new ATOM 279 N ARG A 16 22.874 -5.643 -2.953 1.00 0.00 N ATOM 280 CA ARG A 16 24.348 -5.861 -3.082 1.00 0.00 C ATOM 281 C ARG A 16 24.781 -7.010 -2.160 1.00 0.00 C ATOM 282 O ARG A 16 25.780 -7.658 -2.409 1.00 0.00 O ATOM 283 CB ARG A 16 25.083 -4.565 -2.692 1.00 0.00 C ATOM 284 CG ARG A 16 24.984 -3.532 -3.835 1.00 0.00 C ATOM 285 CD ARG A 16 26.191 -2.570 -3.750 1.00 0.00 C ATOM 286 NE ARG A 16 27.329 -3.082 -4.617 1.00 0.00 N ATOM 287 CZ ARG A 16 28.428 -2.974 -3.857 1.00 0.00 C ATOM 288 NH1 ARG A 16 28.722 -3.856 -2.917 1.00 0.00 N ATOM 289 NH2 ARG A 16 29.239 -1.966 -4.059 1.00 0.00 N ATOM 0 H ARG A 16 22.611 -4.771 -2.493 1.00 0.00 H new ATOM 0 HA ARG A 16 24.596 -6.123 -4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.650 -4.153 -1.781 1.00 0.00 H new ATOM 0 HB3 ARG A 16 26.129 -4.782 -2.478 1.00 0.00 H new ATOM 0 HG2 ARG A 16 24.973 -4.038 -4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 16 24.051 -2.973 -3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 16 25.895 -1.573 -4.076 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.523 -2.481 -2.716 1.00 0.00 H new ATOM 0 HE ARG A 16 27.269 -3.433 -5.573 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.104 -4.650 -2.751 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.567 -3.742 -2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.029 -1.280 -4.784 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.080 -1.867 -3.491 1.00 0.00 H new