USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 12 ASN : amide:sc= -1.11 K(o=-1.1,f=-3.8!) USER MOD Single : A 14 SER OG : rot -52:sc= -1.15! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -2.27! C(o=-2.3!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -5.810 -1.483 3.036 1.00 0.00 N ATOM 77 CA PHE A 7 -5.064 -2.691 2.582 1.00 0.00 C ATOM 78 C PHE A 7 -4.124 -2.324 1.433 1.00 0.00 C ATOM 79 O PHE A 7 -2.921 -2.474 1.531 1.00 0.00 O ATOM 80 CB PHE A 7 -6.141 -3.667 2.105 1.00 0.00 C ATOM 81 CG PHE A 7 -5.735 -5.078 2.459 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.393 -5.398 3.778 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.700 -6.066 1.467 1.00 0.00 C ATOM 84 CE1 PHE A 7 -5.016 -6.706 4.106 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.323 -7.373 1.795 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.981 -7.694 3.114 1.00 0.00 C ATOM 0 HA PHE A 7 -4.449 -3.121 3.373 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.097 -3.425 2.569 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.278 -3.576 1.027 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.420 -4.636 4.543 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.964 -5.819 0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.752 -6.953 5.124 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.296 -8.135 1.030 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.690 -8.703 3.366 1.00 0.00 H new ATOM 96 N PHE A 8 -4.659 -1.838 0.346 1.00 0.00 N ATOM 97 CA PHE A 8 -3.789 -1.457 -0.802 1.00 0.00 C ATOM 98 C PHE A 8 -2.849 -0.323 -0.389 1.00 0.00 C ATOM 99 O PHE A 8 -1.664 -0.354 -0.660 1.00 0.00 O ATOM 100 CB PHE A 8 -4.752 -0.987 -1.892 1.00 0.00 C ATOM 101 CG PHE A 8 -4.046 -0.994 -3.226 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.094 -0.011 -3.520 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.344 -1.985 -4.171 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.441 -0.018 -4.759 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.690 -1.992 -5.408 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.738 -1.008 -5.703 1.00 0.00 C ATOM 0 H PHE A 8 -5.658 -1.689 0.204 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.165 -2.283 -1.143 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.624 -1.639 -1.927 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.113 0.016 -1.665 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.863 0.752 -2.792 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.079 -2.744 -3.944 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.707 0.741 -4.986 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.919 -2.756 -6.136 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.234 -1.013 -6.658 1.00 0.00 H new ATOM 116 N ARG A 9 -3.366 0.677 0.272 1.00 0.00 N ATOM 117 CA ARG A 9 -2.500 1.810 0.708 1.00 0.00 C ATOM 118 C ARG A 9 -1.379 1.291 1.613 1.00 0.00 C ATOM 119 O ARG A 9 -0.226 1.640 1.450 1.00 0.00 O ATOM 120 CB ARG A 9 -3.429 2.744 1.483 1.00 0.00 C ATOM 121 CG ARG A 9 -3.601 4.052 0.709 1.00 0.00 C ATOM 122 CD ARG A 9 -2.884 5.183 1.451 1.00 0.00 C ATOM 123 NE ARG A 9 -3.799 5.553 2.565 1.00 0.00 N ATOM 124 CZ ARG A 9 -4.038 6.809 2.823 1.00 0.00 C ATOM 125 NH1 ARG A 9 -4.823 7.499 2.041 1.00 0.00 N ATOM 126 NH2 ARG A 9 -3.493 7.377 3.864 1.00 0.00 N ATOM 0 H ARG A 9 -4.350 0.759 0.529 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.025 2.318 -0.131 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.398 2.268 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.017 2.946 2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.194 3.948 -0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.660 4.287 0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.915 4.856 1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.700 6.032 0.793 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.239 4.824 3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.250 7.056 1.227 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.009 8.481 2.243 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.880 6.839 4.476 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.680 8.359 4.065 1.00 0.00 H new ATOM 140 N LEU A 10 -1.707 0.458 2.562 1.00 0.00 N ATOM 141 CA LEU A 10 -0.659 -0.084 3.472 1.00 0.00 C ATOM 142 C LEU A 10 0.340 -0.927 2.675 1.00 0.00 C ATOM 143 O LEU A 10 1.538 -0.793 2.826 1.00 0.00 O ATOM 144 CB LEU A 10 -1.415 -0.955 4.476 1.00 0.00 C ATOM 145 CG LEU A 10 -0.422 -1.591 5.451 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.495 -0.870 6.797 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.775 -3.067 5.645 1.00 0.00 C ATOM 0 H LEU A 10 -2.655 0.129 2.747 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.091 0.704 3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.141 -0.352 5.022 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.974 -1.731 3.952 1.00 0.00 H new ATOM 0 HG LEU A 10 0.587 -1.507 5.048 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.212 -1.323 7.491 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.246 0.182 6.660 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.504 -0.954 7.201 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.069 -3.522 6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.784 -3.150 6.048 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.724 -3.582 4.686 1.00 0.00 H new ATOM 159 N PHE A 11 -0.144 -1.792 1.826 1.00 0.00 N ATOM 160 CA PHE A 11 0.778 -2.638 1.018 1.00 0.00 C ATOM 161 C PHE A 11 1.729 -1.754 0.208 1.00 0.00 C ATOM 162 O PHE A 11 2.928 -1.946 0.214 1.00 0.00 O ATOM 163 CB PHE A 11 -0.133 -3.440 0.087 1.00 0.00 C ATOM 164 CG PHE A 11 -0.067 -4.903 0.456 1.00 0.00 C ATOM 165 CD1 PHE A 11 -0.340 -5.307 1.768 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.268 -5.855 -0.515 1.00 0.00 C ATOM 167 CE1 PHE A 11 -0.278 -6.663 2.110 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.329 -7.211 -0.174 1.00 0.00 C ATOM 169 CZ PHE A 11 0.057 -7.615 1.139 1.00 0.00 C ATOM 0 H PHE A 11 -1.138 -1.949 1.657 1.00 0.00 H new ATOM 0 HA PHE A 11 1.397 -3.286 1.639 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.159 -3.080 0.166 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.175 -3.301 -0.949 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.598 -4.573 2.516 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.479 -5.543 -1.527 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.488 -6.975 3.122 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.586 -7.945 -0.923 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.106 -8.661 1.403 1.00 0.00 H new ATOM 179 N ASN A 12 1.201 -0.783 -0.489 1.00 0.00 N ATOM 180 CA ASN A 12 2.077 0.114 -1.297 1.00 0.00 C ATOM 181 C ASN A 12 3.026 0.889 -0.378 1.00 0.00 C ATOM 182 O ASN A 12 4.231 0.835 -0.527 1.00 0.00 O ATOM 183 CB ASN A 12 1.117 1.069 -2.007 1.00 0.00 C ATOM 184 CG ASN A 12 1.220 0.866 -3.520 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.102 0.177 -3.993 1.00 0.00 O ATOM 186 ND2 ASN A 12 0.350 1.440 -4.304 1.00 0.00 N ATOM 0 H ASN A 12 0.204 -0.573 -0.534 1.00 0.00 H new ATOM 0 HA ASN A 12 2.698 -0.438 -2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.095 0.888 -1.674 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.358 2.101 -1.751 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.410 1.310 -5.314 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.391 2.018 -3.907 1.00 0.00 H new ATOM 193 N ARG A 13 2.492 1.607 0.571 1.00 0.00 N ATOM 194 CA ARG A 13 3.364 2.383 1.499 1.00 0.00 C ATOM 195 C ARG A 13 4.367 1.450 2.181 1.00 0.00 C ATOM 196 O ARG A 13 5.546 1.736 2.255 1.00 0.00 O ATOM 197 CB ARG A 13 2.410 2.989 2.527 1.00 0.00 C ATOM 198 CG ARG A 13 2.575 4.510 2.544 1.00 0.00 C ATOM 199 CD ARG A 13 1.427 5.158 1.767 1.00 0.00 C ATOM 200 NE ARG A 13 1.749 4.916 0.334 1.00 0.00 N ATOM 201 CZ ARG A 13 0.827 5.072 -0.578 1.00 0.00 C ATOM 202 NH1 ARG A 13 -0.292 4.406 -0.493 1.00 0.00 N ATOM 203 NH2 ARG A 13 1.026 5.893 -1.572 1.00 0.00 N ATOM 0 H ARG A 13 1.490 1.690 0.745 1.00 0.00 H new ATOM 0 HA ARG A 13 3.942 3.148 0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.381 2.727 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.616 2.579 3.516 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.583 4.874 3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.531 4.788 2.100 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.468 4.715 2.037 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.357 6.224 1.982 1.00 0.00 H new ATOM 0 HE ARG A 13 2.690 4.628 0.064 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.446 3.765 0.285 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.013 4.527 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.901 6.413 -1.637 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.306 6.015 -2.284 1.00 0.00 H new ATOM 217 N SER A 14 3.908 0.334 2.678 1.00 0.00 N ATOM 218 CA SER A 14 4.835 -0.618 3.354 1.00 0.00 C ATOM 219 C SER A 14 5.931 -1.066 2.383 1.00 0.00 C ATOM 220 O SER A 14 7.101 -1.069 2.710 1.00 0.00 O ATOM 221 CB SER A 14 3.961 -1.803 3.759 1.00 0.00 C ATOM 222 OG SER A 14 3.451 -2.432 2.590 1.00 0.00 O ATOM 0 H SER A 14 2.932 0.040 2.645 1.00 0.00 H new ATOM 0 HA SER A 14 5.334 -0.169 4.213 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.542 -2.515 4.345 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.140 -1.465 4.392 1.00 0.00 H new ATOM 0 HG SER A 14 3.018 -1.762 2.020 1.00 0.00 H new ATOM 228 N PHE A 15 5.560 -1.444 1.190 1.00 0.00 N ATOM 229 CA PHE A 15 6.582 -1.890 0.200 1.00 0.00 C ATOM 230 C PHE A 15 7.573 -0.758 -0.082 1.00 0.00 C ATOM 231 O PHE A 15 8.772 -0.955 -0.085 1.00 0.00 O ATOM 232 CB PHE A 15 5.788 -2.234 -1.061 1.00 0.00 C ATOM 233 CG PHE A 15 6.204 -3.597 -1.562 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.864 -4.743 -0.834 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.930 -3.714 -2.752 1.00 0.00 C ATOM 236 CE1 PHE A 15 6.249 -6.007 -1.297 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.315 -4.977 -3.216 1.00 0.00 C ATOM 238 CZ PHE A 15 6.975 -6.124 -2.488 1.00 0.00 C ATOM 0 H PHE A 15 4.596 -1.463 0.858 1.00 0.00 H new ATOM 0 HA PHE A 15 7.163 -2.739 0.560 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.720 -2.225 -0.845 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.964 -1.483 -1.831 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.304 -4.652 0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.193 -2.829 -3.313 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.986 -6.891 -0.735 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.874 -5.067 -4.135 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.273 -7.099 -2.845 1.00 0.00 H new ATOM 248 N THR A 16 7.081 0.429 -0.315 1.00 0.00 N ATOM 249 CA THR A 16 7.997 1.572 -0.594 1.00 0.00 C ATOM 250 C THR A 16 8.911 1.822 0.608 1.00 0.00 C ATOM 251 O THR A 16 10.120 1.786 0.499 1.00 0.00 O ATOM 252 CB THR A 16 7.075 2.771 -0.825 1.00 0.00 C ATOM 253 OG1 THR A 16 6.475 2.664 -2.108 1.00 0.00 O ATOM 254 CG2 THR A 16 7.886 4.065 -0.745 1.00 0.00 C ATOM 0 H THR A 16 6.087 0.656 -0.324 1.00 0.00 H new ATOM 0 HA THR A 16 8.644 1.384 -1.451 1.00 0.00 H new ATOM 0 HB THR A 16 6.299 2.785 -0.060 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.883 3.430 -2.257 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.228 4.918 -0.910 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.345 4.146 0.240 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.664 4.055 -1.508 1.00 0.00 H new ATOM 262 N GLN A 17 8.343 2.073 1.756 1.00 0.00 N ATOM 263 CA GLN A 17 9.180 2.323 2.964 1.00 0.00 C ATOM 264 C GLN A 17 10.074 1.113 3.247 1.00 0.00 C ATOM 265 O GLN A 17 11.213 1.251 3.648 1.00 0.00 O ATOM 266 CB GLN A 17 8.181 2.530 4.103 1.00 0.00 C ATOM 267 CG GLN A 17 7.495 1.203 4.429 1.00 0.00 C ATOM 268 CD GLN A 17 6.514 1.403 5.585 1.00 0.00 C ATOM 269 OE1 GLN A 17 6.045 2.499 5.817 1.00 0.00 O ATOM 270 NE2 GLN A 17 6.183 0.382 6.328 1.00 0.00 N ATOM 0 H GLN A 17 7.336 2.116 1.910 1.00 0.00 H new ATOM 0 HA GLN A 17 9.839 3.182 2.839 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.694 2.913 4.985 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.438 3.275 3.818 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.967 0.830 3.551 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.240 0.453 4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.576 -0.539 6.134 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.531 0.505 7.103 1.00 0.00 H new