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= 0.0945 K(o=0.094,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 15.078 6.816 1.976 1.00 0.00 N ATOM 78 CA ARG A 6 15.852 6.144 3.068 1.00 0.00 C ATOM 79 C ARG A 6 15.576 4.631 3.101 1.00 0.00 C ATOM 80 O ARG A 6 16.473 3.845 3.333 1.00 0.00 O ATOM 81 CB ARG A 6 15.458 6.769 4.433 1.00 0.00 C ATOM 82 CG ARG A 6 15.733 8.302 4.462 1.00 0.00 C ATOM 83 CD ARG A 6 17.225 8.600 4.863 1.00 0.00 C ATOM 84 NE ARG A 6 17.349 8.412 6.385 1.00 0.00 N ATOM 85 CZ ARG A 6 18.174 9.379 6.785 1.00 0.00 C ATOM 86 NH1 ARG A 6 19.481 9.243 6.733 1.00 0.00 N ATOM 87 NH2 ARG A 6 17.670 10.506 7.249 1.00 0.00 N ATOM 0 HA ARG A 6 16.915 6.292 2.876 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.401 6.585 4.627 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.018 6.283 5.232 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.523 8.731 3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.059 8.783 5.171 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.903 7.927 4.338 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.501 9.616 4.580 1.00 0.00 H new ATOM 0 HE ARG A 6 16.898 7.702 6.962 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.890 8.378 6.379 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.086 10.002 7.047 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.659 10.630 7.299 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.291 11.253 7.558 1.00 0.00 H new ATOM 101 N ARG A 7 14.336 4.277 2.861 1.00 0.00 N ATOM 102 CA ARG A 7 13.931 2.836 2.863 1.00 0.00 C ATOM 103 C ARG A 7 14.498 2.197 1.595 1.00 0.00 C ATOM 104 O ARG A 7 14.900 1.049 1.597 1.00 0.00 O ATOM 105 CB ARG A 7 12.375 2.739 2.886 1.00 0.00 C ATOM 106 CG ARG A 7 11.949 1.254 3.188 1.00 0.00 C ATOM 107 CD ARG A 7 10.439 1.134 3.385 1.00 0.00 C ATOM 108 NE ARG A 7 10.014 0.035 4.357 1.00 0.00 N ATOM 109 CZ ARG A 7 9.717 0.686 5.484 1.00 0.00 C ATOM 110 NH1 ARG A 7 10.613 1.308 6.229 1.00 0.00 N ATOM 111 NH2 ARG A 7 8.457 0.707 5.860 1.00 0.00 N ATOM 0 H ARG A 7 13.580 4.932 2.662 1.00 0.00 H new ATOM 0 HA ARG A 7 14.315 2.317 3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.969 3.407 3.645 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.965 3.059 1.928 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.262 0.610 2.366 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.463 0.902 4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.055 2.089 3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.973 0.947 2.418 1.00 0.00 H new ATOM 0 HE ARG A 7 9.968 -0.969 4.184 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.595 1.308 5.953 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.323 1.789 7.081 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.749 0.237 5.296 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.188 1.194 6.715 1.00 0.00 H new ATOM 125 N ASN A 8 14.507 2.985 0.550 1.00 0.00 N ATOM 126 CA ASN A 8 15.031 2.508 -0.760 1.00 0.00 C ATOM 127 C ASN A 8 16.527 2.209 -0.613 1.00 0.00 C ATOM 128 O ASN A 8 17.033 1.295 -1.231 1.00 0.00 O ATOM 129 CB ASN A 8 14.820 3.595 -1.822 1.00 0.00 C ATOM 130 CG ASN A 8 13.333 3.970 -1.885 1.00 0.00 C ATOM 131 OD1 ASN A 8 12.814 4.656 -1.027 1.00 0.00 O ATOM 132 ND2 ASN A 8 12.616 3.541 -2.886 1.00 0.00 N ATOM 0 H ASN A 8 14.170 3.948 0.551 1.00 0.00 H new ATOM 0 HA ASN A 8 14.504 1.605 -1.067 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.417 4.474 -1.581 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.157 3.238 -2.795 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.627 3.782 -2.945 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.045 2.965 -3.610 1.00 0.00 H new ATOM 139 N ARG A 9 17.179 2.997 0.214 1.00 0.00 N ATOM 140 CA ARG A 9 18.648 2.827 0.464 1.00 0.00 C ATOM 141 C ARG A 9 18.908 1.407 0.988 1.00 0.00 C ATOM 142 O ARG A 9 19.876 0.773 0.617 1.00 0.00 O ATOM 143 CB ARG A 9 19.137 3.868 1.523 1.00 0.00 C ATOM 144 CG ARG A 9 20.696 4.070 1.386 1.00 0.00 C ATOM 145 CD ARG A 9 21.377 4.617 2.691 1.00 0.00 C ATOM 146 NE ARG A 9 22.422 3.634 3.235 1.00 0.00 N ATOM 147 CZ ARG A 9 23.564 3.995 2.649 1.00 0.00 C ATOM 148 NH1 ARG A 9 24.304 4.981 3.091 1.00 0.00 N ATOM 149 NH2 ARG A 9 23.955 3.327 1.578 1.00 0.00 N ATOM 0 H ARG A 9 16.748 3.762 0.733 1.00 0.00 H new ATOM 0 HA ARG A 9 19.192 2.986 -0.467 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.623 4.818 1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.892 3.523 2.527 1.00 0.00 H new ATOM 0 HG2 ARG A 9 21.155 3.118 1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.894 4.761 0.566 1.00 0.00 H new ATOM 0 HD2 ARG A 9 21.852 5.575 2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.617 4.799 3.451 1.00 0.00 H new ATOM 0 HE ARG A 9 22.276 2.873 3.898 1.00 0.00 H new ATOM 0 HH11 ARG A 9 24.013 5.507 3.915 1.00 0.00 H new ATOM 0 HH12 ARG A 9 25.171 5.223 2.611 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.388 2.558 1.221 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.824 3.580 1.108 1.00 0.00 H new ATOM 163 N ALA A 10 18.014 0.962 1.837 1.00 0.00 N ATOM 164 CA ALA A 10 18.135 -0.403 2.432 1.00 0.00 C ATOM 165 C ALA A 10 18.072 -1.471 1.345 1.00 0.00 C ATOM 166 O ALA A 10 18.767 -2.467 1.414 1.00 0.00 O ATOM 167 CB ALA A 10 16.996 -0.609 3.440 1.00 0.00 C ATOM 0 H ALA A 10 17.199 1.492 2.145 1.00 0.00 H new ATOM 0 HA ALA A 10 19.097 -0.491 2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.075 -1.603 3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.066 0.143 4.226 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.037 -0.513 2.930 1.00 0.00 H new ATOM 173 N ARG A 11 17.234 -1.215 0.372 1.00 0.00 N ATOM 174 CA ARG A 11 17.076 -2.174 -0.754 1.00 0.00 C ATOM 175 C ARG A 11 18.369 -2.267 -1.580 1.00 0.00 C ATOM 176 O ARG A 11 18.619 -3.270 -2.222 1.00 0.00 O ATOM 177 CB ARG A 11 15.892 -1.704 -1.628 1.00 0.00 C ATOM 178 CG ARG A 11 15.516 -2.801 -2.681 1.00 0.00 C ATOM 179 CD ARG A 11 15.014 -4.135 -2.023 1.00 0.00 C ATOM 180 NE ARG A 11 16.186 -5.076 -1.708 1.00 0.00 N ATOM 181 CZ ARG A 11 16.262 -5.883 -2.764 1.00 0.00 C ATOM 182 NH1 ARG A 11 15.473 -6.922 -2.916 1.00 0.00 N ATOM 183 NH2 ARG A 11 17.160 -5.618 -3.689 1.00 0.00 N ATOM 0 H ARG A 11 16.652 -0.379 0.312 1.00 0.00 H new ATOM 0 HA ARG A 11 16.873 -3.172 -0.365 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.030 -1.487 -0.997 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.155 -0.777 -2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.740 -2.413 -3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.386 -3.014 -3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.470 -3.909 -1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.315 -4.634 -2.694 1.00 0.00 H new ATOM 0 HE ARG A 11 16.775 -5.081 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.769 -7.135 -2.209 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.564 -7.515 -3.741 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.775 -4.811 -3.586 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.240 -6.219 -4.509 1.00 0.00 H new ATOM 197 N ARG A 12 19.156 -1.217 -1.535 1.00 0.00 N ATOM 198 CA ARG A 12 20.442 -1.200 -2.301 1.00 0.00 C ATOM 199 C ARG A 12 21.451 -2.140 -1.646 1.00 0.00 C ATOM 200 O ARG A 12 22.081 -2.925 -2.328 1.00 0.00 O ATOM 201 CB ARG A 12 21.027 0.235 -2.335 1.00 0.00 C ATOM 202 CG ARG A 12 19.957 1.281 -2.755 1.00 0.00 C ATOM 203 CD ARG A 12 19.149 0.840 -4.042 1.00 0.00 C ATOM 204 NE ARG A 12 17.885 0.130 -3.540 1.00 0.00 N ATOM 205 CZ ARG A 12 16.958 0.318 -4.474 1.00 0.00 C ATOM 206 NH1 ARG A 12 17.036 -0.150 -5.707 1.00 0.00 N ATOM 207 NH2 ARG A 12 15.896 1.004 -4.115 1.00 0.00 N ATOM 0 H ARG A 12 18.962 -0.371 -1.000 1.00 0.00 H new ATOM 0 HA ARG A 12 20.243 -1.531 -3.320 1.00 0.00 H new ATOM 0 HB2 ARG A 12 21.420 0.491 -1.351 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.864 0.270 -3.032 1.00 0.00 H new ATOM 0 HG2 ARG A 12 19.262 1.436 -1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.444 2.237 -2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 12 18.891 1.705 -4.654 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.746 0.175 -4.666 1.00 0.00 H new ATOM 0 HE ARG A 12 17.778 -0.383 -2.665 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.848 -0.696 -5.995 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.284 0.035 -6.371 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.817 1.360 -3.162 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.151 1.180 -4.789 1.00 0.00 H new ATOM 221 N TRP A 13 21.571 -2.034 -0.345 1.00 0.00 N ATOM 222 CA TRP A 13 22.536 -2.918 0.384 1.00 0.00 C ATOM 223 C TRP A 13 22.044 -4.363 0.266 1.00 0.00 C ATOM 224 O TRP A 13 22.829 -5.275 0.110 1.00 0.00 O ATOM 225 CB TRP A 13 22.617 -2.591 1.895 1.00 0.00 C ATOM 226 CG TRP A 13 22.279 -1.139 2.250 1.00 0.00 C ATOM 227 CD1 TRP A 13 22.665 -0.005 1.590 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.532 -0.776 3.327 1.00 0.00 C ATOM 229 NE1 TRP A 13 22.128 0.965 2.291 1.00 0.00 N ATOM 230 CE2 TRP A 13 21.434 0.614 3.355 1.00 0.00 C ATOM 231 CE3 TRP A 13 20.908 -1.547 4.309 1.00 0.00 C ATOM 232 CZ2 TRP A 13 20.708 1.229 4.373 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.190 -0.922 5.327 1.00 0.00 C ATOM 234 CH2 TRP A 13 20.086 0.465 5.354 1.00 0.00 C ATOM 0 H TRP A 13 21.049 -1.381 0.239 1.00 0.00 H new ATOM 0 HA TRP A 13 23.520 -2.765 -0.060 1.00 0.00 H new ATOM 0 HB2 TRP A 13 21.937 -3.251 2.434 1.00 0.00 H new ATOM 0 HB3 TRP A 13 23.624 -2.813 2.248 1.00 0.00 H new ATOM 0 HD1 TRP A 13 23.271 0.074 0.699 1.00 0.00 H new ATOM 0 HE1 TRP A 13 22.242 1.943 2.026 1.00 0.00 H new ATOM 0 HE3 TRP A 13 20.981 -2.624 4.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 20.628 2.306 4.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 19.714 -1.514 6.095 1.00 0.00 H new ATOM 0 HH2 TRP A 13 19.522 0.949 6.138 1.00 0.00 H new ATOM 245 N ARG A 14 20.742 -4.501 0.347 1.00 0.00 N ATOM 246 CA ARG A 14 20.086 -5.840 0.254 1.00 0.00 C ATOM 247 C ARG A 14 20.411 -6.497 -1.095 1.00 0.00 C ATOM 248 O ARG A 14 20.609 -7.694 -1.173 1.00 0.00 O ATOM 249 CB ARG A 14 18.558 -5.656 0.402 1.00 0.00 C ATOM 250 CG ARG A 14 18.155 -5.516 1.891 1.00 0.00 C ATOM 251 CD ARG A 14 17.791 -6.900 2.508 1.00 0.00 C ATOM 252 NE ARG A 14 16.617 -7.559 1.771 1.00 0.00 N ATOM 253 CZ ARG A 14 15.539 -7.123 2.435 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.082 -7.726 3.501 1.00 0.00 N ATOM 255 NH2 ARG A 14 14.913 -6.045 1.986 1.00 0.00 N ATOM 0 H ARG A 14 20.095 -3.723 0.476 1.00 0.00 H new ATOM 0 HA ARG A 14 20.458 -6.487 1.048 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.240 -4.771 -0.149 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.041 -6.508 -0.039 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.976 -5.069 2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.304 -4.841 1.978 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.660 -7.556 2.468 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.535 -6.774 3.560 1.00 0.00 H new ATOM 0 HE ARG A 14 16.650 -8.183 0.965 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.550 -8.560 3.855 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.257 -7.362 3.979 1.00 0.00 H new ATOM 0 HH21 ARG A 14 15.255 -5.567 1.152 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.089 -5.693 2.474 1.00 0.00 H new ATOM 269 N ALA A 15 20.456 -5.679 -2.116 1.00 0.00 N ATOM 270 CA ALA A 15 20.764 -6.182 -3.490 1.00 0.00 C ATOM 271 C ALA A 15 22.247 -6.579 -3.561 1.00 0.00 C ATOM 272 O ALA A 15 22.599 -7.603 -4.114 1.00 0.00 O ATOM 273 CB ALA A 15 20.467 -5.068 -4.504 1.00 0.00 C ATOM 0 H ALA A 15 20.291 -4.674 -2.056 1.00 0.00 H new ATOM 0 HA ALA A 15 20.151 -7.053 -3.720 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.688 -5.424 -5.510 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.415 -4.789 -4.441 1.00 0.00 H new ATOM 0 HB3 ALA A 15 21.087 -4.199 -4.282 1.00 0.00 H new ATOM 279 N ARG A 16 23.059 -5.732 -2.980 1.00 0.00 N ATOM 280 CA ARG A 16 24.537 -5.951 -2.952 1.00 0.00 C ATOM 281 C ARG A 16 24.939 -7.059 -1.962 1.00 0.00 C ATOM 282 O ARG A 16 26.031 -7.588 -2.049 1.00 0.00 O ATOM 283 CB ARG A 16 25.211 -4.601 -2.576 1.00 0.00 C ATOM 284 CG ARG A 16 25.668 -3.814 -3.878 1.00 0.00 C ATOM 285 CD ARG A 16 24.513 -3.187 -4.647 1.00 0.00 C ATOM 286 NE ARG A 16 24.680 -3.164 -6.166 1.00 0.00 N ATOM 287 CZ ARG A 16 25.251 -1.985 -6.424 1.00 0.00 C ATOM 288 NH1 ARG A 16 26.454 -1.636 -6.007 1.00 0.00 N ATOM 289 NH2 ARG A 16 24.560 -1.133 -7.150 1.00 0.00 N ATOM 0 H ARG A 16 22.752 -4.879 -2.513 1.00 0.00 H new ATOM 0 HA ARG A 16 24.871 -6.285 -3.934 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.515 -3.990 -2.002 1.00 0.00 H new ATOM 0 HB3 ARG A 16 26.074 -4.786 -1.936 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.370 -3.031 -3.592 1.00 0.00 H new ATOM 0 HG3 ARG A 16 26.204 -4.498 -4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 16 23.599 -3.730 -4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 16 24.377 -2.164 -4.297 1.00 0.00 H new ATOM 0 HE ARG A 16 24.414 -3.888 -6.834 1.00 0.00 H new ATOM 0 HH11 ARG A 16 27.009 -2.286 -5.450 1.00 0.00 H new ATOM 0 HH12 ARG A 16 26.828 -0.717 -6.242 1.00 0.00 H new ATOM 0 HH21 ARG A 16 23.632 -1.387 -7.488 1.00 0.00 H new ATOM 0 HH22 ARG A 16 24.952 -0.219 -7.375 1.00 0.00 H new