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= -1.72! K(o=-1.7!,f=-1) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 15.532 6.255 2.517 1.00 0.00 N ATOM 78 CA ARG A 6 16.190 5.315 3.480 1.00 0.00 C ATOM 79 C ARG A 6 15.804 3.871 3.138 1.00 0.00 C ATOM 80 O ARG A 6 16.618 2.970 3.232 1.00 0.00 O ATOM 81 CB ARG A 6 15.723 5.632 4.902 1.00 0.00 C ATOM 82 CG ARG A 6 16.471 6.862 5.459 1.00 0.00 C ATOM 83 CD ARG A 6 15.940 7.200 6.873 1.00 0.00 C ATOM 84 NE ARG A 6 14.499 7.605 6.779 1.00 0.00 N ATOM 85 CZ ARG A 6 13.519 6.749 6.953 1.00 0.00 C ATOM 86 NH1 ARG A 6 13.739 5.488 7.221 1.00 0.00 N ATOM 87 NH2 ARG A 6 12.288 7.167 6.856 1.00 0.00 N ATOM 0 HA ARG A 6 17.272 5.431 3.411 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.650 5.821 4.904 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.896 4.771 5.548 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.541 6.660 5.501 1.00 0.00 H new ATOM 0 HG3 ARG A 6 16.333 7.715 4.795 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.044 6.336 7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 6 16.528 8.006 7.312 1.00 0.00 H new ATOM 0 HE ARG A 6 14.273 8.578 6.573 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.696 5.143 7.301 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.954 4.850 7.350 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.097 8.147 6.648 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.516 6.514 6.989 1.00 0.00 H new ATOM 101 N ARG A 7 14.564 3.707 2.748 1.00 0.00 N ATOM 102 CA ARG A 7 14.039 2.357 2.384 1.00 0.00 C ATOM 103 C ARG A 7 14.669 1.950 1.060 1.00 0.00 C ATOM 104 O ARG A 7 14.941 0.788 0.830 1.00 0.00 O ATOM 105 CB ARG A 7 12.506 2.425 2.242 1.00 0.00 C ATOM 106 CG ARG A 7 11.839 2.414 3.640 1.00 0.00 C ATOM 107 CD ARG A 7 11.349 0.993 4.008 1.00 0.00 C ATOM 108 NE ARG A 7 12.467 0.238 4.660 1.00 0.00 N ATOM 109 CZ ARG A 7 13.266 -0.556 3.989 1.00 0.00 C ATOM 110 NH1 ARG A 7 13.140 -0.737 2.701 1.00 0.00 N ATOM 111 NH2 ARG A 7 14.215 -1.180 4.629 1.00 0.00 N ATOM 0 H ARG A 7 13.885 4.463 2.666 1.00 0.00 H new ATOM 0 HA ARG A 7 14.285 1.627 3.155 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.223 3.329 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.150 1.579 1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.550 2.763 4.389 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.998 3.107 3.651 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.494 1.054 4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.013 0.468 3.113 1.00 0.00 H new ATOM 0 HE ARG A 7 12.612 0.346 5.664 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.403 -0.253 2.188 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.779 -1.362 2.209 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.326 -1.046 5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.847 -1.802 4.125 1.00 0.00 H new ATOM 125 N ASN A 8 14.879 2.942 0.232 1.00 0.00 N ATOM 126 CA ASN A 8 15.490 2.695 -1.099 1.00 0.00 C ATOM 127 C ASN A 8 16.941 2.248 -0.885 1.00 0.00 C ATOM 128 O ASN A 8 17.378 1.263 -1.448 1.00 0.00 O ATOM 129 CB ASN A 8 15.426 4.005 -1.924 1.00 0.00 C ATOM 130 CG ASN A 8 16.410 3.965 -3.107 1.00 0.00 C ATOM 131 OD1 ASN A 8 17.198 4.869 -3.303 1.00 0.00 O ATOM 132 ND2 ASN A 8 16.399 2.940 -3.913 1.00 0.00 N ATOM 0 H ASN A 8 14.650 3.917 0.427 1.00 0.00 H new ATOM 0 HA ASN A 8 14.956 1.916 -1.643 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.412 4.155 -2.295 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.659 4.854 -1.282 1.00 0.00 H new ATOM 0 HD21 ASN A 8 17.048 2.902 -4.699 1.00 0.00 H new ATOM 0 HD22 ASN A 8 15.742 2.176 -3.757 1.00 0.00 H new ATOM 139 N ARG A 9 17.628 3.004 -0.065 1.00 0.00 N ATOM 140 CA ARG A 9 19.056 2.706 0.250 1.00 0.00 C ATOM 141 C ARG A 9 19.191 1.364 0.974 1.00 0.00 C ATOM 142 O ARG A 9 20.227 0.730 0.902 1.00 0.00 O ATOM 143 CB ARG A 9 19.621 3.853 1.126 1.00 0.00 C ATOM 144 CG ARG A 9 21.163 3.952 0.966 1.00 0.00 C ATOM 145 CD ARG A 9 21.538 4.218 -0.513 1.00 0.00 C ATOM 146 NE ARG A 9 22.825 4.979 -0.563 1.00 0.00 N ATOM 147 CZ ARG A 9 23.380 5.285 -1.710 1.00 0.00 C ATOM 148 NH1 ARG A 9 22.833 4.941 -2.847 1.00 0.00 N ATOM 149 NH2 ARG A 9 24.503 5.948 -1.716 1.00 0.00 N ATOM 0 H ARG A 9 17.252 3.827 0.406 1.00 0.00 H new ATOM 0 HA ARG A 9 19.622 2.635 -0.679 1.00 0.00 H new ATOM 0 HB2 ARG A 9 19.159 4.798 0.841 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.369 3.678 2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 9 21.549 4.754 1.595 1.00 0.00 H new ATOM 0 HG3 ARG A 9 21.630 3.027 1.305 1.00 0.00 H new ATOM 0 HD2 ARG A 9 21.638 3.275 -1.051 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.747 4.784 -1.005 1.00 0.00 H new ATOM 0 HE ARG A 9 23.276 5.263 0.307 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.955 4.423 -2.854 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.285 5.191 -3.727 1.00 0.00 H new ATOM 0 HH21 ARG A 9 24.938 6.222 -0.835 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.946 6.193 -2.602 1.00 0.00 H new ATOM 163 N ALA A 10 18.140 0.972 1.650 1.00 0.00 N ATOM 164 CA ALA A 10 18.166 -0.323 2.389 1.00 0.00 C ATOM 165 C ALA A 10 17.998 -1.452 1.387 1.00 0.00 C ATOM 166 O ALA A 10 18.683 -2.453 1.467 1.00 0.00 O ATOM 167 CB ALA A 10 17.025 -0.343 3.415 1.00 0.00 C ATOM 0 H ALA A 10 17.267 1.494 1.721 1.00 0.00 H new ATOM 0 HA ALA A 10 19.112 -0.445 2.917 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.040 -1.288 3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.153 0.481 4.117 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.070 -0.236 2.900 1.00 0.00 H new ATOM 173 N ARG A 11 17.089 -1.247 0.470 1.00 0.00 N ATOM 174 CA ARG A 11 16.823 -2.270 -0.582 1.00 0.00 C ATOM 175 C ARG A 11 18.049 -2.329 -1.503 1.00 0.00 C ATOM 176 O ARG A 11 18.300 -3.333 -2.142 1.00 0.00 O ATOM 177 CB ARG A 11 15.568 -1.854 -1.366 1.00 0.00 C ATOM 178 CG ARG A 11 14.329 -2.028 -0.457 1.00 0.00 C ATOM 179 CD ARG A 11 13.172 -1.140 -0.959 1.00 0.00 C ATOM 180 NE ARG A 11 12.655 -1.700 -2.248 1.00 0.00 N ATOM 181 CZ ARG A 11 11.852 -2.735 -2.276 1.00 0.00 C ATOM 182 NH1 ARG A 11 11.461 -3.331 -1.181 1.00 0.00 N ATOM 183 NH2 ARG A 11 11.434 -3.180 -3.430 1.00 0.00 N ATOM 0 H ARG A 11 16.515 -0.406 0.405 1.00 0.00 H new ATOM 0 HA ARG A 11 16.650 -3.255 -0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.654 -0.817 -1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.465 -2.463 -2.264 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.018 -3.073 -0.449 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.582 -1.763 0.570 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.375 -1.105 -0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.518 -0.117 -1.104 1.00 0.00 H new ATOM 0 HE ARG A 11 12.935 -1.265 -3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.781 -2.992 -0.274 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.835 -4.135 -1.233 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.733 -2.723 -4.291 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.809 -3.985 -3.470 1.00 0.00 H new ATOM 197 N ARG A 12 18.773 -1.236 -1.530 1.00 0.00 N ATOM 198 CA ARG A 12 19.998 -1.137 -2.375 1.00 0.00 C ATOM 199 C ARG A 12 21.106 -1.973 -1.738 1.00 0.00 C ATOM 200 O ARG A 12 21.682 -2.812 -2.403 1.00 0.00 O ATOM 201 CB ARG A 12 20.436 0.341 -2.477 1.00 0.00 C ATOM 202 CG ARG A 12 19.659 1.045 -3.614 1.00 0.00 C ATOM 203 CD ARG A 12 19.654 2.569 -3.375 1.00 0.00 C ATOM 204 NE ARG A 12 19.401 3.261 -4.676 1.00 0.00 N ATOM 205 CZ ARG A 12 20.380 3.650 -5.455 1.00 0.00 C ATOM 206 NH1 ARG A 12 21.633 3.454 -5.136 1.00 0.00 N ATOM 207 NH2 ARG A 12 20.093 4.249 -6.576 1.00 0.00 N ATOM 0 H ARG A 12 18.560 -0.396 -0.992 1.00 0.00 H new ATOM 0 HA ARG A 12 19.793 -1.512 -3.378 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.252 0.850 -1.531 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.508 0.399 -2.667 1.00 0.00 H new ATOM 0 HG2 ARG A 12 20.120 0.820 -4.576 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.636 0.670 -3.655 1.00 0.00 H new ATOM 0 HD2 ARG A 12 18.884 2.835 -2.651 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.609 2.888 -2.957 1.00 0.00 H new ATOM 0 HE ARG A 12 18.439 3.435 -4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 12 21.869 2.987 -4.260 1.00 0.00 H new ATOM 0 HH12 ARG A 12 22.374 3.768 -5.763 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.119 4.408 -6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.842 4.559 -7.195 1.00 0.00 H new ATOM 221 N TRP A 13 21.375 -1.729 -0.477 1.00 0.00 N ATOM 222 CA TRP A 13 22.453 -2.522 0.190 1.00 0.00 C ATOM 223 C TRP A 13 22.013 -3.973 0.365 1.00 0.00 C ATOM 224 O TRP A 13 22.846 -4.851 0.481 1.00 0.00 O ATOM 225 CB TRP A 13 22.835 -1.863 1.586 1.00 0.00 C ATOM 226 CG TRP A 13 21.845 -1.808 2.773 1.00 0.00 C ATOM 227 CD1 TRP A 13 21.477 -0.615 3.337 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.218 -2.821 3.468 1.00 0.00 C ATOM 229 NE1 TRP A 13 20.673 -0.941 4.314 1.00 0.00 N ATOM 230 CE2 TRP A 13 20.452 -2.224 4.476 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.205 -4.212 3.375 1.00 0.00 C ATOM 232 CZ2 TRP A 13 19.695 -2.988 5.358 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.449 -4.984 4.254 1.00 0.00 C ATOM 234 CH2 TRP A 13 19.694 -4.373 5.247 1.00 0.00 C ATOM 0 H TRP A 13 20.908 -1.034 0.105 1.00 0.00 H new ATOM 0 HA TRP A 13 23.342 -2.515 -0.441 1.00 0.00 H new ATOM 0 HB2 TRP A 13 23.724 -2.382 1.944 1.00 0.00 H new ATOM 0 HB3 TRP A 13 23.129 -0.835 1.376 1.00 0.00 H new ATOM 0 HD1 TRP A 13 21.784 0.377 3.040 1.00 0.00 H new ATOM 0 HE1 TRP A 13 20.242 -0.239 4.916 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.791 -4.699 2.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 19.110 -2.506 6.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.450 -6.060 4.163 1.00 0.00 H new ATOM 0 HH2 TRP A 13 19.109 -4.972 5.930 1.00 0.00 H new ATOM 245 N ARG A 14 20.719 -4.182 0.373 1.00 0.00 N ATOM 246 CA ARG A 14 20.163 -5.562 0.530 1.00 0.00 C ATOM 247 C ARG A 14 20.397 -6.293 -0.798 1.00 0.00 C ATOM 248 O ARG A 14 20.695 -7.472 -0.819 1.00 0.00 O ATOM 249 CB ARG A 14 18.661 -5.456 0.850 1.00 0.00 C ATOM 250 CG ARG A 14 18.069 -6.859 1.153 1.00 0.00 C ATOM 251 CD ARG A 14 16.812 -7.105 0.302 1.00 0.00 C ATOM 252 NE ARG A 14 17.215 -7.175 -1.141 1.00 0.00 N ATOM 253 CZ ARG A 14 16.878 -6.260 -2.017 1.00 0.00 C ATOM 254 NH1 ARG A 14 16.166 -5.211 -1.697 1.00 0.00 N ATOM 255 NH2 ARG A 14 17.271 -6.405 -3.251 1.00 0.00 N ATOM 0 H ARG A 14 20.018 -3.448 0.276 1.00 0.00 H new ATOM 0 HA ARG A 14 20.643 -6.109 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.511 -4.799 1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.135 -5.007 0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.813 -7.628 0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.820 -6.935 2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.327 -8.033 0.604 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.090 -6.303 0.454 1.00 0.00 H new ATOM 0 HE ARG A 14 17.775 -7.968 -1.454 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.852 -5.082 -0.735 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.925 -4.522 -2.409 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.828 -7.217 -3.517 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.021 -5.706 -3.951 1.00 0.00 H new ATOM 269 N ALA A 15 20.250 -5.556 -1.872 1.00 0.00 N ATOM 270 CA ALA A 15 20.454 -6.137 -3.233 1.00 0.00 C ATOM 271 C ALA A 15 21.954 -6.411 -3.417 1.00 0.00 C ATOM 272 O ALA A 15 22.343 -7.350 -4.084 1.00 0.00 O ATOM 273 CB ALA A 15 19.975 -5.134 -4.291 1.00 0.00 C ATOM 0 H ALA A 15 19.995 -4.568 -1.862 1.00 0.00 H new ATOM 0 HA ALA A 15 19.889 -7.062 -3.342 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.123 -5.556 -5.285 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.916 -4.923 -4.140 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.545 -4.210 -4.200 1.00 0.00 H new ATOM 279 N ARG A 16 22.741 -5.564 -2.802 1.00 0.00 N ATOM 280 CA ARG A 16 24.229 -5.681 -2.872 1.00 0.00 C ATOM 281 C ARG A 16 24.752 -6.676 -1.826 1.00 0.00 C ATOM 282 O ARG A 16 25.891 -7.096 -1.900 1.00 0.00 O ATOM 283 CB ARG A 16 24.856 -4.290 -2.627 1.00 0.00 C ATOM 284 CG ARG A 16 24.378 -3.272 -3.702 1.00 0.00 C ATOM 285 CD ARG A 16 25.495 -2.995 -4.729 1.00 0.00 C ATOM 286 NE ARG A 16 25.916 -4.293 -5.341 1.00 0.00 N ATOM 287 CZ ARG A 16 26.854 -4.350 -6.252 1.00 0.00 C ATOM 288 NH1 ARG A 16 27.467 -3.275 -6.672 1.00 0.00 N ATOM 289 NH2 ARG A 16 27.181 -5.512 -6.748 1.00 0.00 N ATOM 0 H ARG A 16 22.406 -4.780 -2.242 1.00 0.00 H new ATOM 0 HA ARG A 16 24.507 -6.049 -3.860 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.583 -3.933 -1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 16 25.943 -4.367 -2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 16 23.497 -3.662 -4.212 1.00 0.00 H new ATOM 0 HG3 ARG A 16 24.081 -2.340 -3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 16 25.139 -2.312 -5.500 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.344 -2.513 -4.244 1.00 0.00 H new ATOM 0 HE ARG A 16 25.461 -5.155 -5.041 1.00 0.00 H new ATOM 0 HH11 ARG A 16 27.218 -2.363 -6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 16 28.195 -3.348 -7.383 1.00 0.00 H new ATOM 0 HH21 ARG A 16 26.708 -6.356 -6.425 1.00 0.00 H new ATOM 0 HH22 ARG A 16 27.910 -5.576 -7.459 1.00 0.00 H new