USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 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 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0686) USER MOD Single : A 17 ASN : amide:sc=-0.00314 K(o=-0.0031,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -7.099 2.891 -0.998 1.00 0.00 N ATOM 102 CA PHE A 8 -6.682 2.852 0.387 1.00 0.00 C ATOM 103 C PHE A 8 -6.004 1.539 0.704 1.00 0.00 C ATOM 104 O PHE A 8 -5.450 1.370 1.789 1.00 0.00 O ATOM 105 CB PHE A 8 -7.877 2.984 1.365 1.00 0.00 C ATOM 106 CG PHE A 8 -8.574 4.306 1.184 1.00 0.00 C ATOM 107 CD1 PHE A 8 -7.927 5.506 1.530 1.00 0.00 C ATOM 108 CD2 PHE A 8 -9.891 4.362 0.692 1.00 0.00 C ATOM 109 CE1 PHE A 8 -8.582 6.735 1.389 1.00 0.00 C ATOM 110 CE2 PHE A 8 -10.548 5.590 0.551 1.00 0.00 C ATOM 111 CZ PHE A 8 -9.894 6.777 0.900 1.00 0.00 C ATOM 0 HA PHE A 8 -6.002 3.694 0.517 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.582 2.170 1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.524 2.892 2.392 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.916 5.479 1.908 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.400 3.449 0.421 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.076 7.651 1.657 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.559 5.621 0.173 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.400 7.725 0.792 1.00 0.00 H new ATOM 121 N GLY A 9 -6.020 0.579 -0.249 1.00 0.00 N ATOM 122 CA GLY A 9 -5.293 -0.663 -0.154 1.00 0.00 C ATOM 123 C GLY A 9 -3.939 -0.467 -0.769 1.00 0.00 C ATOM 124 O GLY A 9 -2.952 -1.036 -0.309 1.00 0.00 O ATOM 0 H GLY A 9 -6.555 0.668 -1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.196 -0.967 0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.832 -1.458 -0.669 1.00 0.00 H new ATOM 128 N HIS A 10 -3.879 0.363 -1.839 1.00 0.00 N ATOM 129 CA HIS A 10 -2.683 0.636 -2.599 1.00 0.00 C ATOM 130 C HIS A 10 -1.907 1.783 -2.002 1.00 0.00 C ATOM 131 O HIS A 10 -0.835 2.121 -2.499 1.00 0.00 O ATOM 132 CB HIS A 10 -3.004 1.003 -4.067 1.00 0.00 C ATOM 133 CG HIS A 10 -3.734 -0.082 -4.812 1.00 0.00 C ATOM 134 ND1 HIS A 10 -3.344 -1.404 -4.841 1.00 0.00 N ATOM 135 CD2 HIS A 10 -4.843 -0.007 -5.597 1.00 0.00 C ATOM 136 CE1 HIS A 10 -4.234 -2.057 -5.631 1.00 0.00 C ATOM 137 NE2 HIS A 10 -5.161 -1.251 -6.112 1.00 0.00 N ATOM 0 H HIS A 10 -4.696 0.864 -2.189 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.092 -0.280 -2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.606 1.912 -4.083 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.074 1.228 -4.589 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.398 0.899 -5.791 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.188 -3.115 -5.842 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.939 -1.491 -6.727 1.00 0.00 H new ATOM 145 N ILE A 11 -2.419 2.397 -0.904 1.00 0.00 N ATOM 146 CA ILE A 11 -1.763 3.488 -0.215 1.00 0.00 C ATOM 147 C ILE A 11 -0.684 2.923 0.681 1.00 0.00 C ATOM 148 O ILE A 11 0.283 3.603 1.013 1.00 0.00 O ATOM 149 CB ILE A 11 -2.752 4.361 0.565 1.00 0.00 C ATOM 150 CG1 ILE A 11 -2.259 5.821 0.717 1.00 0.00 C ATOM 151 CG2 ILE A 11 -3.132 3.742 1.930 1.00 0.00 C ATOM 152 CD1 ILE A 11 -2.299 6.613 -0.593 1.00 0.00 C ATOM 0 H ILE A 11 -3.310 2.130 -0.485 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.308 4.147 -0.954 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.662 4.395 -0.033 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.874 6.329 1.460 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.238 5.815 1.099 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.835 4.398 2.444 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.595 2.768 1.772 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.235 3.623 2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.941 7.627 -0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.662 6.127 -1.332 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.323 6.650 -0.965 1.00 0.00 H new ATOM 164 N GLN A 12 -0.832 1.630 1.060 1.00 0.00 N ATOM 165 CA GLN A 12 0.090 0.889 1.880 1.00 0.00 C ATOM 166 C GLN A 12 1.251 0.453 1.033 1.00 0.00 C ATOM 167 O GLN A 12 2.390 0.427 1.492 1.00 0.00 O ATOM 168 CB GLN A 12 -0.575 -0.378 2.465 1.00 0.00 C ATOM 169 CG GLN A 12 -1.812 -0.057 3.321 1.00 0.00 C ATOM 170 CD GLN A 12 -2.433 -1.367 3.820 1.00 0.00 C ATOM 171 OE1 GLN A 12 -1.837 -2.069 4.646 1.00 0.00 O ATOM 172 NE2 GLN A 12 -3.653 -1.696 3.296 1.00 0.00 N ATOM 0 H GLN A 12 -1.639 1.074 0.778 1.00 0.00 H new ATOM 0 HA GLN A 12 0.412 1.533 2.698 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.864 -1.041 1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.152 -0.918 3.072 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.531 0.571 4.166 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.539 0.504 2.734 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.100 -1.079 2.617 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.116 -2.558 3.584 1.00 0.00 H new ATOM 181 N VAL A 13 0.963 0.123 -0.251 1.00 0.00 N ATOM 182 CA VAL A 13 1.911 -0.356 -1.233 1.00 0.00 C ATOM 183 C VAL A 13 2.829 0.761 -1.650 1.00 0.00 C ATOM 184 O VAL A 13 4.000 0.543 -1.950 1.00 0.00 O ATOM 185 CB VAL A 13 1.211 -0.967 -2.446 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.235 -1.561 -3.438 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.236 -2.058 -1.953 1.00 0.00 C ATOM 0 H VAL A 13 0.017 0.194 -0.625 1.00 0.00 H new ATOM 0 HA VAL A 13 2.502 -1.147 -0.772 1.00 0.00 H new ATOM 0 HB VAL A 13 0.660 -0.190 -2.976 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.709 -1.989 -4.291 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.906 -0.774 -3.783 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.814 -2.340 -2.941 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.272 -2.505 -2.807 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.792 -2.828 -1.418 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.501 -1.612 -1.285 1.00 0.00 H new ATOM 197 N LYS A 14 2.301 2.000 -1.621 1.00 0.00 N ATOM 198 CA LYS A 14 2.986 3.223 -1.952 1.00 0.00 C ATOM 199 C LYS A 14 4.097 3.526 -0.975 1.00 0.00 C ATOM 200 O LYS A 14 5.155 4.017 -1.362 1.00 0.00 O ATOM 201 CB LYS A 14 1.989 4.408 -1.954 1.00 0.00 C ATOM 202 CG LYS A 14 2.481 5.672 -2.675 1.00 0.00 C ATOM 203 CD LYS A 14 2.654 5.455 -4.188 1.00 0.00 C ATOM 204 CE LYS A 14 3.067 6.716 -4.961 1.00 0.00 C ATOM 205 NZ LYS A 14 2.023 7.765 -4.886 1.00 0.00 N ATOM 0 H LYS A 14 1.331 2.162 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 14 3.420 3.091 -2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.060 4.080 -2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.753 4.666 -0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.772 6.483 -2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.432 5.985 -2.245 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.405 4.681 -4.349 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.717 5.081 -4.600 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.002 7.102 -4.556 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.253 6.460 -6.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.270 8.547 -5.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.106 7.363 -5.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.959 8.122 -3.911 1.00 0.00 H new ATOM 219 N VAL A 15 3.871 3.208 0.325 1.00 0.00 N ATOM 220 CA VAL A 15 4.807 3.414 1.410 1.00 0.00 C ATOM 221 C VAL A 15 5.901 2.374 1.337 1.00 0.00 C ATOM 222 O VAL A 15 7.049 2.655 1.679 1.00 0.00 O ATOM 223 CB VAL A 15 4.107 3.366 2.768 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.107 3.467 3.942 1.00 0.00 C ATOM 225 CG2 VAL A 15 3.094 4.529 2.828 1.00 0.00 C ATOM 0 H VAL A 15 2.995 2.788 0.636 1.00 0.00 H new ATOM 0 HA VAL A 15 5.245 4.407 1.306 1.00 0.00 H new ATOM 0 HB VAL A 15 3.600 2.406 2.869 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.564 3.429 4.887 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.810 2.636 3.894 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.653 4.408 3.875 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.581 4.515 3.790 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.620 5.476 2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.364 4.418 2.026 1.00 0.00 H new ATOM 235 N PHE A 16 5.579 1.148 0.856 1.00 0.00 N ATOM 236 CA PHE A 16 6.525 0.056 0.746 1.00 0.00 C ATOM 237 C PHE A 16 7.478 0.292 -0.401 1.00 0.00 C ATOM 238 O PHE A 16 8.633 -0.125 -0.341 1.00 0.00 O ATOM 239 CB PHE A 16 5.848 -1.324 0.508 1.00 0.00 C ATOM 240 CG PHE A 16 4.845 -1.709 1.575 1.00 0.00 C ATOM 241 CD1 PHE A 16 4.946 -1.298 2.922 1.00 0.00 C ATOM 242 CD2 PHE A 16 3.768 -2.538 1.210 1.00 0.00 C ATOM 243 CE1 PHE A 16 3.973 -1.673 3.858 1.00 0.00 C ATOM 244 CE2 PHE A 16 2.795 -2.913 2.144 1.00 0.00 C ATOM 245 CZ PHE A 16 2.896 -2.476 3.469 1.00 0.00 C ATOM 0 H PHE A 16 4.641 0.907 0.536 1.00 0.00 H new ATOM 0 HA PHE A 16 7.047 0.030 1.702 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.346 -1.309 -0.460 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.620 -2.092 0.455 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.781 -0.689 3.234 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.691 -2.891 0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.055 -1.341 4.882 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.968 -3.539 1.842 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.144 -2.758 4.190 1.00 0.00 H new ATOM 255 N ASN A 17 7.008 0.991 -1.462 1.00 0.00 N ATOM 256 CA ASN A 17 7.782 1.314 -2.642 1.00 0.00 C ATOM 257 C ASN A 17 8.665 2.506 -2.372 1.00 0.00 C ATOM 258 O ASN A 17 9.700 2.668 -3.015 1.00 0.00 O ATOM 259 CB ASN A 17 6.887 1.682 -3.855 1.00 0.00 C ATOM 260 CG ASN A 17 6.064 0.472 -4.320 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.366 -0.682 -3.997 1.00 0.00 O ATOM 262 ND2 ASN A 17 4.991 0.766 -5.117 1.00 0.00 N ATOM 0 H ASN A 17 6.053 1.346 -1.503 1.00 0.00 H new ATOM 0 HA ASN A 17 8.364 0.423 -2.877 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.218 2.498 -3.583 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.509 2.040 -4.675 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.399 0.015 -5.473 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.783 1.736 -5.355 1.00 0.00 H new ATOM 269 N HIS A 18 8.271 3.364 -1.402 1.00 0.00 N ATOM 270 CA HIS A 18 9.005 4.544 -1.010 1.00 0.00 C ATOM 271 C HIS A 18 10.150 4.149 -0.112 1.00 0.00 C ATOM 272 O HIS A 18 11.232 4.729 -0.184 1.00 0.00 O ATOM 273 CB HIS A 18 8.101 5.548 -0.254 1.00 0.00 C ATOM 274 CG HIS A 18 8.764 6.857 0.095 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.344 7.675 1.122 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.796 7.515 -0.502 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.143 8.772 1.101 1.00 0.00 C ATOM 278 NE2 HIS A 18 10.038 8.721 0.134 1.00 0.00 N ATOM 0 H HIS A 18 7.410 3.233 -0.870 1.00 0.00 H new ATOM 0 HA HIS A 18 9.376 5.024 -1.916 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.221 5.754 -0.864 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.750 5.078 0.665 1.00 0.00 H new ATOM 0 HD2 HIS A 18 10.349 7.147 -1.354 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.056 9.593 1.797 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.750 9.415 -0.095 1.00 0.00 H new ATOM 286 N GLY A 19 9.928 3.123 0.746 1.00 0.00 N ATOM 287 CA GLY A 19 10.906 2.618 1.682 1.00 0.00 C ATOM 288 C GLY A 19 11.895 1.714 1.002 1.00 0.00 C ATOM 289 O GLY A 19 12.986 1.485 1.518 1.00 0.00 O ATOM 0 H GLY A 19 9.038 2.627 0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.432 3.452 2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.402 2.074 2.480 1.00 0.00 H new