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= -0.256 X(o=-0.26,f=-0.0018) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 14.521 6.114 2.932 1.00 0.00 N ATOM 78 CA ARG A 6 15.665 5.447 3.634 1.00 0.00 C ATOM 79 C ARG A 6 15.576 3.920 3.487 1.00 0.00 C ATOM 80 O ARG A 6 16.481 3.203 3.867 1.00 0.00 O ATOM 81 CB ARG A 6 15.635 5.845 5.126 1.00 0.00 C ATOM 82 CG ARG A 6 15.529 7.390 5.247 1.00 0.00 C ATOM 83 CD ARG A 6 16.233 7.875 6.526 1.00 0.00 C ATOM 84 NE ARG A 6 15.777 9.278 6.794 1.00 0.00 N ATOM 85 CZ ARG A 6 15.072 9.610 7.849 1.00 0.00 C ATOM 86 NH1 ARG A 6 14.710 8.740 8.754 1.00 0.00 N ATOM 87 NH2 ARG A 6 14.718 10.856 7.998 1.00 0.00 N ATOM 0 HA ARG A 6 16.604 5.772 3.185 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.788 5.372 5.623 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.537 5.491 5.626 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.980 7.862 4.374 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.481 7.689 5.265 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.988 7.226 7.367 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.315 7.842 6.403 1.00 0.00 H new ATOM 0 HE ARG A 6 16.026 10.007 6.126 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.976 7.760 8.655 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.162 9.041 9.560 1.00 0.00 H new ATOM 0 HH21 ARG A 6 14.990 11.550 7.302 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.169 11.137 8.811 1.00 0.00 H new ATOM 101 N ARG A 7 14.472 3.482 2.933 1.00 0.00 N ATOM 102 CA ARG A 7 14.229 2.029 2.710 1.00 0.00 C ATOM 103 C ARG A 7 14.755 1.687 1.305 1.00 0.00 C ATOM 104 O ARG A 7 15.174 0.574 1.056 1.00 0.00 O ATOM 105 CB ARG A 7 12.713 1.777 2.827 1.00 0.00 C ATOM 106 CG ARG A 7 12.353 0.284 2.615 1.00 0.00 C ATOM 107 CD ARG A 7 12.898 -0.583 3.774 1.00 0.00 C ATOM 108 NE ARG A 7 14.272 -1.061 3.415 1.00 0.00 N ATOM 109 CZ ARG A 7 14.463 -2.059 2.587 1.00 0.00 C ATOM 110 NH1 ARG A 7 13.461 -2.689 2.034 1.00 0.00 N ATOM 111 NH2 ARG A 7 15.683 -2.429 2.311 1.00 0.00 N ATOM 0 H ARG A 7 13.714 4.088 2.620 1.00 0.00 H new ATOM 0 HA ARG A 7 14.738 1.402 3.442 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.367 2.097 3.810 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.187 2.385 2.091 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.271 0.172 2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.768 -0.064 1.669 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.929 -0.003 4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.238 -1.432 3.953 1.00 0.00 H new ATOM 0 HE ARG A 7 15.082 -0.597 3.827 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.503 -2.407 2.243 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.636 -3.463 1.393 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.472 -1.943 2.738 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.848 -3.204 1.669 1.00 0.00 H new ATOM 125 N ASN A 8 14.715 2.670 0.433 1.00 0.00 N ATOM 126 CA ASN A 8 15.195 2.485 -0.973 1.00 0.00 C ATOM 127 C ASN A 8 16.715 2.287 -0.981 1.00 0.00 C ATOM 128 O ASN A 8 17.222 1.408 -1.651 1.00 0.00 O ATOM 129 CB ASN A 8 14.819 3.725 -1.800 1.00 0.00 C ATOM 130 CG ASN A 8 15.142 3.464 -3.276 1.00 0.00 C ATOM 131 OD1 ASN A 8 14.292 3.070 -4.050 1.00 0.00 O ATOM 132 ND2 ASN A 8 16.357 3.670 -3.703 1.00 0.00 N ATOM 0 H ASN A 8 14.365 3.605 0.641 1.00 0.00 H new ATOM 0 HA ASN A 8 14.726 1.603 -1.409 1.00 0.00 H new ATOM 0 HB2 ASN A 8 13.759 3.948 -1.681 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.370 4.595 -1.443 1.00 0.00 H new ATOM 0 HD21 ASN A 8 16.589 3.500 -4.682 1.00 0.00 H new ATOM 0 HD22 ASN A 8 17.075 4.001 -3.058 1.00 0.00 H new ATOM 139 N ARG A 9 17.395 3.120 -0.234 1.00 0.00 N ATOM 140 CA ARG A 9 18.888 3.014 -0.165 1.00 0.00 C ATOM 141 C ARG A 9 19.233 1.717 0.582 1.00 0.00 C ATOM 142 O ARG A 9 20.251 1.102 0.330 1.00 0.00 O ATOM 143 CB ARG A 9 19.462 4.246 0.584 1.00 0.00 C ATOM 144 CG ARG A 9 18.642 4.573 1.860 1.00 0.00 C ATOM 145 CD ARG A 9 19.566 4.805 3.078 1.00 0.00 C ATOM 146 NE ARG A 9 19.473 3.621 3.990 1.00 0.00 N ATOM 147 CZ ARG A 9 20.247 2.571 3.855 1.00 0.00 C ATOM 148 NH1 ARG A 9 21.146 2.492 2.911 1.00 0.00 N ATOM 149 NH2 ARG A 9 20.113 1.577 4.688 1.00 0.00 N ATOM 0 H ARG A 9 16.985 3.866 0.329 1.00 0.00 H new ATOM 0 HA ARG A 9 19.323 2.992 -1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 9 20.500 4.055 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.461 5.110 -0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.035 5.462 1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.955 3.754 2.073 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.595 4.947 2.749 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.272 5.712 3.607 1.00 0.00 H new ATOM 0 HE ARG A 9 18.784 3.632 4.742 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.262 3.261 2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.732 1.661 2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.415 1.624 5.430 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.707 0.752 4.598 1.00 0.00 H new ATOM 163 N ALA A 10 18.355 1.347 1.484 1.00 0.00 N ATOM 164 CA ALA A 10 18.547 0.102 2.286 1.00 0.00 C ATOM 165 C ALA A 10 18.269 -1.096 1.364 1.00 0.00 C ATOM 166 O ALA A 10 18.770 -2.181 1.584 1.00 0.00 O ATOM 167 CB ALA A 10 17.566 0.108 3.460 1.00 0.00 C ATOM 0 H ALA A 10 17.502 1.864 1.699 1.00 0.00 H new ATOM 0 HA ALA A 10 19.561 0.040 2.680 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.700 -0.798 4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.753 0.980 4.086 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.545 0.146 3.081 1.00 0.00 H new ATOM 173 N ARG A 11 17.467 -0.844 0.357 1.00 0.00 N ATOM 174 CA ARG A 11 17.099 -1.900 -0.637 1.00 0.00 C ATOM 175 C ARG A 11 18.324 -2.130 -1.528 1.00 0.00 C ATOM 176 O ARG A 11 18.577 -3.237 -1.962 1.00 0.00 O ATOM 177 CB ARG A 11 15.901 -1.408 -1.485 1.00 0.00 C ATOM 178 CG ARG A 11 14.662 -2.288 -1.219 1.00 0.00 C ATOM 179 CD ARG A 11 13.406 -1.580 -1.761 1.00 0.00 C ATOM 180 NE ARG A 11 13.128 -0.384 -0.905 1.00 0.00 N ATOM 181 CZ ARG A 11 12.282 0.545 -1.277 1.00 0.00 C ATOM 182 NH1 ARG A 11 11.642 0.468 -2.413 1.00 0.00 N ATOM 183 NH2 ARG A 11 12.078 1.568 -0.494 1.00 0.00 N ATOM 0 H ARG A 11 17.044 0.067 0.180 1.00 0.00 H new ATOM 0 HA ARG A 11 16.810 -2.828 -0.143 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.677 -0.369 -1.243 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.158 -1.440 -2.544 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.782 -3.259 -1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.556 -2.473 -0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.559 -1.277 -2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.554 -2.260 -1.750 1.00 0.00 H new ATOM 0 HE ARG A 11 13.609 -0.290 -0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.796 -0.328 -3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.988 1.204 -2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.574 1.637 0.395 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.422 2.299 -0.770 1.00 0.00 H new ATOM 197 N ARG A 12 19.047 -1.061 -1.768 1.00 0.00 N ATOM 198 CA ARG A 12 20.276 -1.133 -2.617 1.00 0.00 C ATOM 199 C ARG A 12 21.286 -1.998 -1.853 1.00 0.00 C ATOM 200 O ARG A 12 21.939 -2.856 -2.416 1.00 0.00 O ATOM 201 CB ARG A 12 20.823 0.295 -2.829 1.00 0.00 C ATOM 202 CG ARG A 12 21.832 0.307 -4.000 1.00 0.00 C ATOM 203 CD ARG A 12 21.085 0.472 -5.334 1.00 0.00 C ATOM 204 NE ARG A 12 22.077 0.325 -6.444 1.00 0.00 N ATOM 205 CZ ARG A 12 21.731 0.503 -7.694 1.00 0.00 C ATOM 206 NH1 ARG A 12 20.506 0.816 -8.025 1.00 0.00 N ATOM 207 NH2 ARG A 12 22.631 0.364 -8.628 1.00 0.00 N ATOM 0 H ARG A 12 18.834 -0.131 -1.406 1.00 0.00 H new ATOM 0 HA ARG A 12 20.074 -1.565 -3.597 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.002 0.980 -3.039 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.307 0.647 -1.918 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.544 1.122 -3.869 1.00 0.00 H new ATOM 0 HG3 ARG A 12 22.405 -0.620 -4.007 1.00 0.00 H new ATOM 0 HD2 ARG A 12 20.298 -0.277 -5.425 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.602 1.448 -5.382 1.00 0.00 H new ATOM 0 HE ARG A 12 23.042 0.081 -6.223 1.00 0.00 H new ATOM 0 HH11 ARG A 12 19.795 0.927 -7.302 1.00 0.00 H new ATOM 0 HH12 ARG A 12 20.261 0.949 -9.006 1.00 0.00 H new ATOM 0 HH21 ARG A 12 23.590 0.120 -8.380 1.00 0.00 H new ATOM 0 HH22 ARG A 12 22.376 0.500 -9.606 1.00 0.00 H new ATOM 221 N TRP A 13 21.368 -1.724 -0.575 1.00 0.00 N ATOM 222 CA TRP A 13 22.288 -2.466 0.327 1.00 0.00 C ATOM 223 C TRP A 13 21.860 -3.940 0.335 1.00 0.00 C ATOM 224 O TRP A 13 22.690 -4.828 0.344 1.00 0.00 O ATOM 225 CB TRP A 13 22.176 -1.842 1.727 1.00 0.00 C ATOM 226 CG TRP A 13 22.905 -2.724 2.740 1.00 0.00 C ATOM 227 CD1 TRP A 13 24.239 -2.655 2.997 1.00 0.00 C ATOM 228 CD2 TRP A 13 22.355 -3.696 3.521 1.00 0.00 C ATOM 229 NE1 TRP A 13 24.437 -3.576 3.909 1.00 0.00 N ATOM 230 CE2 TRP A 13 23.374 -4.255 4.292 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.048 -4.171 3.650 1.00 0.00 C ATOM 232 CZ2 TRP A 13 23.090 -5.282 5.187 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.765 -5.199 4.546 1.00 0.00 C ATOM 234 CH2 TRP A 13 21.786 -5.754 5.315 1.00 0.00 C ATOM 0 H TRP A 13 20.820 -0.998 -0.113 1.00 0.00 H new ATOM 0 HA TRP A 13 23.325 -2.407 -0.004 1.00 0.00 H new ATOM 0 HB2 TRP A 13 22.606 -0.840 1.725 1.00 0.00 H new ATOM 0 HB3 TRP A 13 21.128 -1.738 2.007 1.00 0.00 H new ATOM 0 HD1 TRP A 13 24.968 -1.994 2.552 1.00 0.00 H new ATOM 0 HE1 TRP A 13 25.362 -3.757 4.300 1.00 0.00 H new ATOM 0 HE3 TRP A 13 20.256 -3.741 3.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 23.881 -5.713 5.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 19.754 -5.566 4.645 1.00 0.00 H new ATOM 0 HH2 TRP A 13 21.566 -6.550 6.010 1.00 0.00 H new ATOM 245 N ARG A 14 20.563 -4.131 0.329 1.00 0.00 N ATOM 246 CA ARG A 14 19.973 -5.503 0.334 1.00 0.00 C ATOM 247 C ARG A 14 20.339 -6.237 -0.964 1.00 0.00 C ATOM 248 O ARG A 14 20.558 -7.433 -0.964 1.00 0.00 O ATOM 249 CB ARG A 14 18.443 -5.376 0.465 1.00 0.00 C ATOM 250 CG ARG A 14 17.843 -6.667 1.076 1.00 0.00 C ATOM 251 CD ARG A 14 16.694 -6.291 2.025 1.00 0.00 C ATOM 252 NE ARG A 14 17.287 -5.612 3.220 1.00 0.00 N ATOM 253 CZ ARG A 14 16.551 -4.917 4.049 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.262 -4.782 3.874 1.00 0.00 N ATOM 255 NH2 ARG A 14 17.120 -4.345 5.074 1.00 0.00 N ATOM 0 H ARG A 14 19.876 -3.377 0.321 1.00 0.00 H new ATOM 0 HA ARG A 14 20.368 -6.077 1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.195 -4.520 1.093 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.002 -5.191 -0.515 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.478 -7.322 0.285 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.612 -7.219 1.617 1.00 0.00 H new ATOM 0 HD2 ARG A 14 15.986 -5.631 1.524 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.142 -7.181 2.327 1.00 0.00 H new ATOM 0 HE ARG A 14 18.289 -5.693 3.392 1.00 0.00 H new ATOM 0 HH11 ARG A 14 14.807 -5.224 3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.712 -4.234 4.536 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.125 -4.443 5.220 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.560 -3.800 5.730 1.00 0.00 H new ATOM 269 N ALA A 15 20.392 -5.476 -2.029 1.00 0.00 N ATOM 270 CA ALA A 15 20.735 -6.034 -3.373 1.00 0.00 C ATOM 271 C ALA A 15 22.209 -6.464 -3.420 1.00 0.00 C ATOM 272 O ALA A 15 22.602 -7.232 -4.275 1.00 0.00 O ATOM 273 CB ALA A 15 20.466 -4.960 -4.435 1.00 0.00 C ATOM 0 H ALA A 15 20.208 -4.473 -2.023 1.00 0.00 H new ATOM 0 HA ALA A 15 20.120 -6.913 -3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.712 -5.354 -5.421 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.413 -4.678 -4.409 1.00 0.00 H new ATOM 0 HB3 ALA A 15 21.081 -4.084 -4.230 1.00 0.00 H new ATOM 279 N ARG A 16 22.978 -5.947 -2.494 1.00 0.00 N ATOM 280 CA ARG A 16 24.433 -6.283 -2.422 1.00 0.00 C ATOM 281 C ARG A 16 24.598 -7.544 -1.561 1.00 0.00 C ATOM 282 O ARG A 16 25.204 -8.515 -1.973 1.00 0.00 O ATOM 283 CB ARG A 16 25.188 -5.083 -1.792 1.00 0.00 C ATOM 284 CG ARG A 16 26.601 -4.943 -2.407 1.00 0.00 C ATOM 285 CD ARG A 16 27.486 -6.137 -2.000 1.00 0.00 C ATOM 286 NE ARG A 16 28.908 -5.794 -2.309 1.00 0.00 N ATOM 287 CZ ARG A 16 29.865 -6.679 -2.178 1.00 0.00 C ATOM 288 NH1 ARG A 16 29.617 -7.896 -1.772 1.00 0.00 N ATOM 289 NH2 ARG A 16 31.092 -6.335 -2.460 1.00 0.00 N ATOM 0 H ARG A 16 22.655 -5.298 -1.776 1.00 0.00 H new ATOM 0 HA ARG A 16 24.842 -6.474 -3.414 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.623 -4.165 -1.954 1.00 0.00 H new ATOM 0 HB3 ARG A 16 25.267 -5.222 -0.714 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.528 -4.890 -3.493 1.00 0.00 H new ATOM 0 HG3 ARG A 16 27.059 -4.012 -2.073 1.00 0.00 H new ATOM 0 HD2 ARG A 16 27.369 -6.351 -0.938 1.00 0.00 H new ATOM 0 HD3 ARG A 16 27.186 -7.034 -2.541 1.00 0.00 H new ATOM 0 HE ARG A 16 29.137 -4.853 -2.628 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.661 -8.175 -1.549 1.00 0.00 H new ATOM 0 HH12 ARG A 16 30.379 -8.567 -1.678 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.296 -5.387 -2.778 1.00 0.00 H new ATOM 0 HH22 ARG A 16 31.847 -7.014 -2.363 1.00 0.00 H new