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= -3.61! C(o=-3.6!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 14.868 6.370 1.345 1.00 0.00 N ATOM 78 CA ARG A 6 15.795 6.186 2.506 1.00 0.00 C ATOM 79 C ARG A 6 15.696 4.675 2.768 1.00 0.00 C ATOM 80 O ARG A 6 16.636 4.033 3.196 1.00 0.00 O ATOM 81 CB ARG A 6 15.274 7.009 3.710 1.00 0.00 C ATOM 82 CG ARG A 6 16.412 7.205 4.791 1.00 0.00 C ATOM 83 CD ARG A 6 16.312 6.257 6.057 1.00 0.00 C ATOM 84 NE ARG A 6 17.620 6.354 6.902 1.00 0.00 N ATOM 85 CZ ARG A 6 17.216 6.504 8.152 1.00 0.00 C ATOM 86 NH1 ARG A 6 16.718 7.638 8.585 1.00 0.00 N ATOM 87 NH2 ARG A 6 17.359 5.463 8.928 1.00 0.00 N ATOM 0 HA ARG A 6 16.819 6.516 2.333 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.921 7.981 3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.421 6.502 4.161 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.378 7.044 4.312 1.00 0.00 H new ATOM 0 HG3 ARG A 6 16.394 8.241 5.130 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.454 6.540 6.667 1.00 0.00 H new ATOM 0 HD3 ARG A 6 16.151 5.227 5.738 1.00 0.00 H new ATOM 0 HE ARG A 6 18.581 6.311 6.563 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.634 8.433 7.952 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.414 7.724 9.555 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.762 4.602 8.558 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.068 5.511 9.904 1.00 0.00 H new ATOM 101 N ARG A 7 14.512 4.181 2.480 1.00 0.00 N ATOM 102 CA ARG A 7 14.190 2.745 2.640 1.00 0.00 C ATOM 103 C ARG A 7 14.829 2.077 1.419 1.00 0.00 C ATOM 104 O ARG A 7 15.312 0.968 1.525 1.00 0.00 O ATOM 105 CB ARG A 7 12.653 2.555 2.642 1.00 0.00 C ATOM 106 CG ARG A 7 12.272 1.022 2.547 1.00 0.00 C ATOM 107 CD ARG A 7 12.771 0.152 3.849 1.00 0.00 C ATOM 108 NE ARG A 7 14.268 -0.265 3.626 1.00 0.00 N ATOM 109 CZ ARG A 7 14.242 -1.549 3.296 1.00 0.00 C ATOM 110 NH1 ARG A 7 13.741 -2.495 4.062 1.00 0.00 N ATOM 111 NH2 ARG A 7 14.774 -1.806 2.140 1.00 0.00 N ATOM 0 H ARG A 7 13.737 4.744 2.129 1.00 0.00 H new ATOM 0 HA ARG A 7 14.559 2.320 3.574 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.231 2.983 3.551 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.215 3.095 1.803 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.191 0.928 2.447 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.713 0.599 1.644 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.674 0.744 4.759 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.146 -0.732 3.976 1.00 0.00 H new ATOM 0 HE ARG A 7 15.092 0.330 3.716 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.341 -2.258 4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.752 -3.465 3.748 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.162 -1.049 1.578 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.804 -2.765 1.794 1.00 0.00 H new ATOM 125 N ASN A 8 14.826 2.763 0.292 1.00 0.00 N ATOM 126 CA ASN A 8 15.449 2.136 -0.921 1.00 0.00 C ATOM 127 C ASN A 8 16.950 1.950 -0.661 1.00 0.00 C ATOM 128 O ASN A 8 17.576 1.101 -1.259 1.00 0.00 O ATOM 129 CB ASN A 8 15.277 3.034 -2.138 1.00 0.00 C ATOM 130 CG ASN A 8 16.059 2.476 -3.330 1.00 0.00 C ATOM 131 OD1 ASN A 8 15.791 1.408 -3.844 1.00 0.00 O ATOM 132 ND2 ASN A 8 17.045 3.192 -3.790 1.00 0.00 N ATOM 0 H ASN A 8 14.434 3.696 0.163 1.00 0.00 H new ATOM 0 HA ASN A 8 14.963 1.179 -1.113 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.220 3.112 -2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.625 4.041 -1.907 1.00 0.00 H new ATOM 0 HD21 ASN A 8 17.593 2.856 -4.582 1.00 0.00 H new ATOM 0 HD22 ASN A 8 17.269 4.088 -3.358 1.00 0.00 H new ATOM 139 N ARG A 9 17.475 2.762 0.224 1.00 0.00 N ATOM 140 CA ARG A 9 18.927 2.674 0.567 1.00 0.00 C ATOM 141 C ARG A 9 19.191 1.269 1.126 1.00 0.00 C ATOM 142 O ARG A 9 20.134 0.607 0.738 1.00 0.00 O ATOM 143 CB ARG A 9 19.247 3.739 1.618 1.00 0.00 C ATOM 144 CG ARG A 9 20.704 4.176 1.530 1.00 0.00 C ATOM 145 CD ARG A 9 21.028 4.923 2.900 1.00 0.00 C ATOM 146 NE ARG A 9 19.980 6.037 3.218 1.00 0.00 N ATOM 147 CZ ARG A 9 19.664 5.852 4.489 1.00 0.00 C ATOM 148 NH1 ARG A 9 18.991 4.803 4.910 1.00 0.00 N ATOM 149 NH2 ARG A 9 20.055 6.796 5.297 1.00 0.00 N ATOM 0 H ARG A 9 16.957 3.484 0.725 1.00 0.00 H new ATOM 0 HA ARG A 9 19.555 2.845 -0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.596 4.602 1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.042 3.345 2.613 1.00 0.00 H new ATOM 0 HG2 ARG A 9 21.360 3.317 1.390 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.861 4.839 0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 9 21.045 4.198 3.714 1.00 0.00 H new ATOM 0 HD3 ARG A 9 22.023 5.365 2.846 1.00 0.00 H new ATOM 0 HE ARG A 9 19.619 6.750 2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 9 18.690 4.090 4.246 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.770 4.703 5.901 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.565 7.601 4.932 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.851 6.730 6.294 1.00 0.00 H new ATOM 163 N ALA A 10 18.328 0.874 2.028 1.00 0.00 N ATOM 164 CA ALA A 10 18.442 -0.474 2.667 1.00 0.00 C ATOM 165 C ALA A 10 18.085 -1.552 1.630 1.00 0.00 C ATOM 166 O ALA A 10 18.584 -2.659 1.681 1.00 0.00 O ATOM 167 CB ALA A 10 17.482 -0.538 3.861 1.00 0.00 C ATOM 0 H ALA A 10 17.540 1.434 2.353 1.00 0.00 H new ATOM 0 HA ALA A 10 19.459 -0.646 3.018 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.556 -1.517 4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.746 0.236 4.582 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.461 -0.379 3.516 1.00 0.00 H new ATOM 173 N ARG A 11 17.221 -1.181 0.715 1.00 0.00 N ATOM 174 CA ARG A 11 16.779 -2.119 -0.367 1.00 0.00 C ATOM 175 C ARG A 11 17.984 -2.367 -1.289 1.00 0.00 C ATOM 176 O ARG A 11 18.129 -3.431 -1.859 1.00 0.00 O ATOM 177 CB ARG A 11 15.608 -1.460 -1.150 1.00 0.00 C ATOM 178 CG ARG A 11 14.956 -2.444 -2.181 1.00 0.00 C ATOM 179 CD ARG A 11 13.690 -1.800 -2.970 1.00 0.00 C ATOM 180 NE ARG A 11 13.758 -2.260 -4.467 1.00 0.00 N ATOM 181 CZ ARG A 11 12.811 -1.569 -5.072 1.00 0.00 C ATOM 182 NH1 ARG A 11 11.570 -1.985 -5.074 1.00 0.00 N ATOM 183 NH2 ARG A 11 13.170 -0.465 -5.676 1.00 0.00 N ATOM 0 H ARG A 11 16.797 -0.254 0.671 1.00 0.00 H new ATOM 0 HA ARG A 11 16.431 -3.068 0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.849 -1.119 -0.446 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.975 -0.578 -1.675 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.709 -2.751 -2.906 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.631 -3.344 -1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.754 -2.124 -2.515 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.716 -0.712 -2.905 1.00 0.00 H new ATOM 0 HE ARG A 11 14.393 -2.942 -4.881 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.323 -2.855 -4.603 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.850 -1.439 -5.547 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.147 -0.172 -5.665 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.473 0.103 -6.157 1.00 0.00 H new ATOM 197 N ARG A 12 18.808 -1.353 -1.391 1.00 0.00 N ATOM 198 CA ARG A 12 20.027 -1.423 -2.243 1.00 0.00 C ATOM 199 C ARG A 12 21.064 -2.256 -1.492 1.00 0.00 C ATOM 200 O ARG A 12 21.773 -3.036 -2.095 1.00 0.00 O ATOM 201 CB ARG A 12 20.551 0.009 -2.493 1.00 0.00 C ATOM 202 CG ARG A 12 21.306 0.080 -3.848 1.00 0.00 C ATOM 203 CD ARG A 12 20.227 0.233 -5.053 1.00 0.00 C ATOM 204 NE ARG A 12 19.440 1.568 -4.848 1.00 0.00 N ATOM 205 CZ ARG A 12 18.711 1.706 -5.941 1.00 0.00 C ATOM 206 NH1 ARG A 12 17.563 1.087 -6.044 1.00 0.00 N ATOM 207 NH2 ARG A 12 19.171 2.484 -6.891 1.00 0.00 N ATOM 0 H ARG A 12 18.681 -0.464 -0.908 1.00 0.00 H new ATOM 0 HA ARG A 12 19.814 -1.882 -3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.718 0.712 -2.496 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.216 0.306 -1.683 1.00 0.00 H new ATOM 0 HG2 ARG A 12 21.994 0.925 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 12 21.905 -0.819 -3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 12 20.735 0.237 -6.018 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.541 -0.614 -5.057 1.00 0.00 H new ATOM 0 HE ARG A 12 19.481 2.196 -4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.231 0.498 -5.280 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.000 1.194 -6.888 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.065 2.960 -6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.634 2.614 -7.749 1.00 0.00 H new ATOM 221 N TRP A 13 21.116 -2.062 -0.196 1.00 0.00 N ATOM 222 CA TRP A 13 22.084 -2.817 0.652 1.00 0.00 C ATOM 223 C TRP A 13 21.813 -4.316 0.479 1.00 0.00 C ATOM 224 O TRP A 13 22.734 -5.107 0.437 1.00 0.00 O ATOM 225 CB TRP A 13 21.891 -2.404 2.124 1.00 0.00 C ATOM 226 CG TRP A 13 22.760 -3.312 3.001 1.00 0.00 C ATOM 227 CD1 TRP A 13 24.098 -3.152 3.206 1.00 0.00 C ATOM 228 CD2 TRP A 13 22.341 -4.410 3.692 1.00 0.00 C ATOM 229 NE1 TRP A 13 24.421 -4.147 3.999 1.00 0.00 N ATOM 230 CE2 TRP A 13 23.443 -4.959 4.346 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.088 -5.008 3.819 1.00 0.00 C ATOM 232 CZ2 TRP A 13 23.292 -6.098 5.131 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.937 -6.148 4.605 1.00 0.00 C ATOM 234 CH2 TRP A 13 22.039 -6.695 5.258 1.00 0.00 C ATOM 0 H TRP A 13 20.523 -1.406 0.312 1.00 0.00 H new ATOM 0 HA TRP A 13 23.110 -2.597 0.356 1.00 0.00 H new ATOM 0 HB2 TRP A 13 22.172 -1.360 2.265 1.00 0.00 H new ATOM 0 HB3 TRP A 13 20.843 -2.493 2.408 1.00 0.00 H new ATOM 0 HD1 TRP A 13 24.744 -2.383 2.808 1.00 0.00 H new ATOM 0 HE1 TRP A 13 25.377 -4.284 4.328 1.00 0.00 H new ATOM 0 HE3 TRP A 13 20.235 -4.587 3.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 24.145 -6.519 5.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 19.965 -6.608 4.708 1.00 0.00 H new ATOM 0 HH2 TRP A 13 21.923 -7.582 5.863 1.00 0.00 H new ATOM 245 N ARG A 14 20.547 -4.647 0.384 1.00 0.00 N ATOM 246 CA ARG A 14 20.144 -6.074 0.207 1.00 0.00 C ATOM 247 C ARG A 14 20.533 -6.488 -1.218 1.00 0.00 C ATOM 248 O ARG A 14 21.024 -7.580 -1.434 1.00 0.00 O ATOM 249 CB ARG A 14 18.612 -6.206 0.416 1.00 0.00 C ATOM 250 CG ARG A 14 18.277 -6.221 1.963 1.00 0.00 C ATOM 251 CD ARG A 14 16.880 -6.937 2.304 1.00 0.00 C ATOM 252 NE ARG A 14 16.907 -7.659 3.692 1.00 0.00 N ATOM 253 CZ ARG A 14 17.413 -8.859 3.454 1.00 0.00 C ATOM 254 NH1 ARG A 14 16.661 -9.811 2.959 1.00 0.00 N ATOM 255 NH2 ARG A 14 18.677 -9.056 3.743 1.00 0.00 N ATOM 0 H ARG A 14 19.773 -3.984 0.422 1.00 0.00 H new ATOM 0 HA ARG A 14 20.642 -6.718 0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.098 -5.376 -0.068 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.250 -7.122 -0.052 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.079 -6.732 2.496 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.251 -5.196 2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.082 -6.194 2.299 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.646 -7.662 1.524 1.00 0.00 H new ATOM 0 HE ARG A 14 16.600 -7.285 4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.678 -9.630 2.754 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.058 -10.733 2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.234 -8.298 4.137 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.103 -9.967 3.574 1.00 0.00 H new ATOM 269 N ALA A 15 20.299 -5.588 -2.141 1.00 0.00 N ATOM 270 CA ALA A 15 20.630 -5.847 -3.578 1.00 0.00 C ATOM 271 C ALA A 15 22.153 -5.969 -3.766 1.00 0.00 C ATOM 272 O ALA A 15 22.619 -6.488 -4.762 1.00 0.00 O ATOM 273 CB ALA A 15 20.089 -4.690 -4.429 1.00 0.00 C ATOM 0 H ALA A 15 19.887 -4.673 -1.958 1.00 0.00 H new ATOM 0 HA ALA A 15 20.170 -6.784 -3.891 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.325 -4.869 -5.478 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.008 -4.623 -4.306 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.549 -3.756 -4.108 1.00 0.00 H new ATOM 279 N ARG A 16 22.873 -5.477 -2.789 1.00 0.00 N ATOM 280 CA ARG A 16 24.368 -5.515 -2.808 1.00 0.00 C ATOM 281 C ARG A 16 24.828 -6.736 -2.000 1.00 0.00 C ATOM 282 O ARG A 16 25.877 -7.295 -2.257 1.00 0.00 O ATOM 283 CB ARG A 16 24.918 -4.213 -2.178 1.00 0.00 C ATOM 284 CG ARG A 16 24.565 -2.970 -3.083 1.00 0.00 C ATOM 285 CD ARG A 16 25.706 -2.499 -4.111 1.00 0.00 C ATOM 286 NE ARG A 16 25.142 -1.274 -4.912 1.00 0.00 N ATOM 287 CZ ARG A 16 26.169 -0.844 -5.618 1.00 0.00 C ATOM 288 NH1 ARG A 16 27.049 -0.020 -5.108 1.00 0.00 N ATOM 289 NH2 ARG A 16 26.248 -1.271 -6.852 1.00 0.00 N ATOM 0 H ARG A 16 22.476 -5.039 -1.958 1.00 0.00 H new ATOM 0 HA ARG A 16 24.740 -5.592 -3.830 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.496 -4.077 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 16 25.999 -4.288 -2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 16 23.665 -3.204 -3.652 1.00 0.00 H new ATOM 0 HG3 ARG A 16 24.321 -2.130 -2.433 1.00 0.00 H new ATOM 0 HD2 ARG A 16 26.614 -2.222 -3.575 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.971 -3.311 -4.788 1.00 0.00 H new ATOM 0 HE ARG A 16 24.195 -0.896 -4.891 1.00 0.00 H new ATOM 0 HH11 ARG A 16 26.948 0.302 -4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 16 27.836 0.300 -5.673 1.00 0.00 H new ATOM 0 HH21 ARG A 16 25.537 -1.903 -7.220 1.00 0.00 H new ATOM 0 HH22 ARG A 16 27.021 -0.972 -7.447 1.00 0.00 H new