USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 94 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 10 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.41) USER MOD Single : A 12 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -6.861 3.699 -1.448 1.00 0.00 N ATOM 102 CA PHE A 8 -6.806 3.484 -0.022 1.00 0.00 C ATOM 103 C PHE A 8 -6.501 2.035 0.260 1.00 0.00 C ATOM 104 O PHE A 8 -6.214 1.672 1.399 1.00 0.00 O ATOM 105 CB PHE A 8 -8.142 3.832 0.688 1.00 0.00 C ATOM 106 CG PHE A 8 -8.515 5.281 0.483 1.00 0.00 C ATOM 107 CD1 PHE A 8 -7.591 6.319 0.713 1.00 0.00 C ATOM 108 CD2 PHE A 8 -9.820 5.619 0.079 1.00 0.00 C ATOM 109 CE1 PHE A 8 -7.954 7.656 0.512 1.00 0.00 C ATOM 110 CE2 PHE A 8 -10.184 6.956 -0.122 1.00 0.00 C ATOM 111 CZ PHE A 8 -9.250 7.975 0.091 1.00 0.00 C ATOM 0 HA PHE A 8 -6.027 4.142 0.363 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.937 3.193 0.304 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.053 3.625 1.755 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.592 6.081 1.048 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.549 4.838 -0.078 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.233 8.442 0.682 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.186 7.200 -0.442 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.528 9.006 -0.069 1.00 0.00 H new ATOM 121 N GLY A 9 -6.537 1.175 -0.786 1.00 0.00 N ATOM 122 CA GLY A 9 -6.147 -0.210 -0.705 1.00 0.00 C ATOM 123 C GLY A 9 -4.689 -0.317 -1.039 1.00 0.00 C ATOM 124 O GLY A 9 -3.970 -1.139 -0.473 1.00 0.00 O ATOM 0 H GLY A 9 -6.847 1.452 -1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.335 -0.598 0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.738 -0.811 -1.396 1.00 0.00 H new ATOM 128 N HIS A 10 -4.226 0.534 -1.987 1.00 0.00 N ATOM 129 CA HIS A 10 -2.870 0.555 -2.482 1.00 0.00 C ATOM 130 C HIS A 10 -2.029 1.514 -1.671 1.00 0.00 C ATOM 131 O HIS A 10 -0.892 1.798 -2.033 1.00 0.00 O ATOM 132 CB HIS A 10 -2.860 0.985 -3.973 1.00 0.00 C ATOM 133 CG HIS A 10 -1.570 0.772 -4.724 1.00 0.00 C ATOM 134 ND1 HIS A 10 -0.645 1.758 -5.005 1.00 0.00 N ATOM 135 CD2 HIS A 10 -1.085 -0.360 -5.301 1.00 0.00 C ATOM 136 CE1 HIS A 10 0.343 1.174 -5.726 1.00 0.00 C ATOM 137 NE2 HIS A 10 0.120 -0.109 -5.934 1.00 0.00 N ATOM 0 H HIS A 10 -4.820 1.236 -2.427 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.450 -0.447 -2.391 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.650 0.441 -4.491 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.115 2.044 -4.025 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.573 -1.323 -5.270 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.214 1.700 -6.089 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.705 -0.769 -6.447 1.00 0.00 H new ATOM 145 N ILE A 11 -2.558 2.030 -0.533 1.00 0.00 N ATOM 146 CA ILE A 11 -1.933 3.063 0.268 1.00 0.00 C ATOM 147 C ILE A 11 -0.666 2.570 0.935 1.00 0.00 C ATOM 148 O ILE A 11 0.292 3.325 1.089 1.00 0.00 O ATOM 149 CB ILE A 11 -2.910 3.663 1.284 1.00 0.00 C ATOM 150 CG1 ILE A 11 -2.416 4.987 1.920 1.00 0.00 C ATOM 151 CG2 ILE A 11 -3.309 2.631 2.365 1.00 0.00 C ATOM 152 CD1 ILE A 11 -2.247 6.139 0.926 1.00 0.00 C ATOM 0 H ILE A 11 -3.453 1.719 -0.155 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.645 3.863 -0.414 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.802 3.924 0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.122 5.290 2.693 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.461 4.805 2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.003 3.091 3.069 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.788 1.774 1.891 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.418 2.300 2.898 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.899 7.027 1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.518 5.859 0.166 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.204 6.352 0.450 1.00 0.00 H new ATOM 164 N GLN A 12 -0.627 1.268 1.310 1.00 0.00 N ATOM 165 CA GLN A 12 0.481 0.648 1.994 1.00 0.00 C ATOM 166 C GLN A 12 1.567 0.300 1.009 1.00 0.00 C ATOM 167 O GLN A 12 2.742 0.258 1.366 1.00 0.00 O ATOM 168 CB GLN A 12 0.024 -0.637 2.731 1.00 0.00 C ATOM 169 CG GLN A 12 1.095 -1.343 3.589 1.00 0.00 C ATOM 170 CD GLN A 12 1.633 -0.386 4.662 1.00 0.00 C ATOM 171 OE1 GLN A 12 0.876 0.082 5.521 1.00 0.00 O ATOM 172 NE2 GLN A 12 2.969 -0.097 4.604 1.00 0.00 N ATOM 0 H GLN A 12 -1.396 0.623 1.130 1.00 0.00 H new ATOM 0 HA GLN A 12 0.866 1.356 2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.818 -0.383 3.374 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.344 -1.346 1.989 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.667 -2.227 4.062 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.912 -1.685 2.954 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.549 -0.511 3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.385 0.532 5.291 1.00 0.00 H new ATOM 181 N VAL A 13 1.192 0.065 -0.272 1.00 0.00 N ATOM 182 CA VAL A 13 2.088 -0.351 -1.330 1.00 0.00 C ATOM 183 C VAL A 13 2.966 0.803 -1.751 1.00 0.00 C ATOM 184 O VAL A 13 4.105 0.611 -2.169 1.00 0.00 O ATOM 185 CB VAL A 13 1.343 -0.916 -2.538 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.335 -1.523 -3.557 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.335 -1.983 -2.059 1.00 0.00 C ATOM 0 H VAL A 13 0.227 0.168 -0.586 1.00 0.00 H new ATOM 0 HA VAL A 13 2.707 -1.155 -0.931 1.00 0.00 H new ATOM 0 HB VAL A 13 0.805 -0.110 -3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.784 -1.920 -4.410 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.024 -0.751 -3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.897 -2.327 -3.083 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.200 -2.390 -2.917 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.869 -2.786 -1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.377 -1.528 -1.370 1.00 0.00 H new ATOM 197 N LYS A 14 2.447 2.037 -1.596 1.00 0.00 N ATOM 198 CA LYS A 14 3.128 3.276 -1.905 1.00 0.00 C ATOM 199 C LYS A 14 4.241 3.520 -0.917 1.00 0.00 C ATOM 200 O LYS A 14 5.331 3.932 -1.301 1.00 0.00 O ATOM 201 CB LYS A 14 2.174 4.492 -1.855 1.00 0.00 C ATOM 202 CG LYS A 14 1.079 4.440 -2.931 1.00 0.00 C ATOM 203 CD LYS A 14 -0.058 5.441 -2.679 1.00 0.00 C ATOM 204 CE LYS A 14 -1.269 5.217 -3.595 1.00 0.00 C ATOM 205 NZ LYS A 14 -2.370 6.151 -3.258 1.00 0.00 N ATOM 0 H LYS A 14 1.504 2.186 -1.237 1.00 0.00 H new ATOM 0 HA LYS A 14 3.520 3.173 -2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.707 4.540 -0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.754 5.407 -1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.525 4.642 -3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.666 3.432 -2.973 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.377 5.366 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.318 6.454 -2.824 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.974 5.357 -4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.617 4.189 -3.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.177 5.979 -3.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.665 5.999 -2.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.042 7.131 -3.374 1.00 0.00 H new ATOM 219 N VAL A 15 3.984 3.238 0.384 1.00 0.00 N ATOM 220 CA VAL A 15 4.923 3.412 1.475 1.00 0.00 C ATOM 221 C VAL A 15 6.015 2.369 1.375 1.00 0.00 C ATOM 222 O VAL A 15 7.177 2.643 1.671 1.00 0.00 O ATOM 223 CB VAL A 15 4.222 3.317 2.829 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.220 3.472 3.998 1.00 0.00 C ATOM 225 CG2 VAL A 15 3.136 4.412 2.898 1.00 0.00 C ATOM 0 H VAL A 15 3.083 2.872 0.693 1.00 0.00 H new ATOM 0 HA VAL A 15 5.362 4.407 1.398 1.00 0.00 H new ATOM 0 HB VAL A 15 3.768 2.331 2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.685 3.399 4.945 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.970 2.683 3.943 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.710 4.444 3.932 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.625 4.358 3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.600 5.392 2.788 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.415 4.260 2.095 1.00 0.00 H new ATOM 235 N PHE A 16 5.650 1.147 0.919 1.00 0.00 N ATOM 236 CA PHE A 16 6.530 0.010 0.774 1.00 0.00 C ATOM 237 C PHE A 16 7.472 0.211 -0.395 1.00 0.00 C ATOM 238 O PHE A 16 8.573 -0.333 -0.407 1.00 0.00 O ATOM 239 CB PHE A 16 5.690 -1.277 0.549 1.00 0.00 C ATOM 240 CG PHE A 16 6.471 -2.545 0.781 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.711 -2.997 2.090 1.00 0.00 C ATOM 242 CD2 PHE A 16 6.928 -3.318 -0.301 1.00 0.00 C ATOM 243 CE1 PHE A 16 7.380 -4.207 2.315 1.00 0.00 C ATOM 244 CE2 PHE A 16 7.604 -4.524 -0.079 1.00 0.00 C ATOM 245 CZ PHE A 16 7.825 -4.972 1.230 1.00 0.00 C ATOM 0 H PHE A 16 4.692 0.940 0.636 1.00 0.00 H new ATOM 0 HA PHE A 16 7.119 -0.092 1.685 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.828 -1.262 1.216 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.304 -1.277 -0.470 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.377 -2.406 2.930 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.756 -2.979 -1.312 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.552 -4.550 3.325 1.00 0.00 H new ATOM 0 HE2 PHE A 16 7.955 -5.109 -0.917 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.338 -5.907 1.402 1.00 0.00 H new ATOM 255 N ASN A 17 7.051 1.011 -1.402 1.00 0.00 N ATOM 256 CA ASN A 17 7.803 1.281 -2.605 1.00 0.00 C ATOM 257 C ASN A 17 8.821 2.362 -2.331 1.00 0.00 C ATOM 258 O ASN A 17 9.964 2.271 -2.777 1.00 0.00 O ATOM 259 CB ASN A 17 6.858 1.736 -3.752 1.00 0.00 C ATOM 260 CG ASN A 17 7.563 1.715 -5.117 1.00 0.00 C ATOM 261 OD1 ASN A 17 8.075 2.739 -5.582 1.00 0.00 O ATOM 262 ND2 ASN A 17 7.573 0.507 -5.759 1.00 0.00 N ATOM 0 H ASN A 17 6.151 1.490 -1.379 1.00 0.00 H new ATOM 0 HA ASN A 17 8.309 0.366 -2.913 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.985 1.084 -3.784 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.496 2.743 -3.546 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.020 0.418 -6.672 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.133 -0.305 -5.325 1.00 0.00 H new ATOM 269 N HIS A 18 8.408 3.414 -1.581 1.00 0.00 N ATOM 270 CA HIS A 18 9.199 4.592 -1.305 1.00 0.00 C ATOM 271 C HIS A 18 10.301 4.278 -0.329 1.00 0.00 C ATOM 272 O HIS A 18 11.419 4.771 -0.469 1.00 0.00 O ATOM 273 CB HIS A 18 8.345 5.733 -0.707 1.00 0.00 C ATOM 274 CG HIS A 18 7.244 6.201 -1.623 1.00 0.00 C ATOM 275 ND1 HIS A 18 6.212 7.020 -1.216 1.00 0.00 N ATOM 276 CD2 HIS A 18 7.024 5.960 -2.946 1.00 0.00 C ATOM 277 CE1 HIS A 18 5.423 7.224 -2.301 1.00 0.00 C ATOM 278 NE2 HIS A 18 5.874 6.602 -3.372 1.00 0.00 N ATOM 0 H HIS A 18 7.485 3.446 -1.149 1.00 0.00 H new ATOM 0 HA HIS A 18 9.615 4.915 -2.260 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.907 5.395 0.232 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.994 6.576 -0.471 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.658 5.353 -3.575 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.527 7.827 -2.288 1.00 0.00 H new ATOM 0 HE2 HIS A 18 5.466 6.595 -4.307 1.00 0.00 H new ATOM 286 N GLY A 19 10.002 3.420 0.674 1.00 0.00 N ATOM 287 CA GLY A 19 10.954 2.971 1.661 1.00 0.00 C ATOM 288 C GLY A 19 11.842 1.906 1.084 1.00 0.00 C ATOM 289 O GLY A 19 12.988 1.759 1.507 1.00 0.00 O ATOM 0 H GLY A 19 9.070 3.026 0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.558 3.812 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.428 2.582 2.533 1.00 0.00 H new