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 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0464) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -6.844 2.611 0.321 1.00 0.00 N ATOM 102 CA PHE A 8 -5.908 2.318 1.378 1.00 0.00 C ATOM 103 C PHE A 8 -5.050 1.147 0.954 1.00 0.00 C ATOM 104 O PHE A 8 -3.938 0.978 1.449 1.00 0.00 O ATOM 105 CB PHE A 8 -6.651 1.978 2.701 1.00 0.00 C ATOM 106 CG PHE A 8 -5.706 1.900 3.876 1.00 0.00 C ATOM 107 CD1 PHE A 8 -5.156 3.072 4.423 1.00 0.00 C ATOM 108 CD2 PHE A 8 -5.333 0.656 4.417 1.00 0.00 C ATOM 109 CE1 PHE A 8 -4.247 3.003 5.486 1.00 0.00 C ATOM 110 CE2 PHE A 8 -4.422 0.585 5.478 1.00 0.00 C ATOM 111 CZ PHE A 8 -3.878 1.760 6.012 1.00 0.00 C ATOM 0 HA PHE A 8 -5.287 3.195 1.559 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.410 2.736 2.896 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.171 1.027 2.590 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.437 4.034 4.020 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.753 -0.252 4.010 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.831 3.909 5.900 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.139 -0.375 5.884 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.174 1.707 6.829 1.00 0.00 H new ATOM 121 N GLY A 9 -5.547 0.324 -0.002 1.00 0.00 N ATOM 122 CA GLY A 9 -4.838 -0.816 -0.536 1.00 0.00 C ATOM 123 C GLY A 9 -3.715 -0.381 -1.435 1.00 0.00 C ATOM 124 O GLY A 9 -2.710 -1.079 -1.558 1.00 0.00 O ATOM 0 H GLY A 9 -6.470 0.455 -0.417 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.441 -1.417 0.282 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.529 -1.450 -1.092 1.00 0.00 H new ATOM 128 N HIS A 10 -3.860 0.807 -2.069 1.00 0.00 N ATOM 129 CA HIS A 10 -2.828 1.418 -2.872 1.00 0.00 C ATOM 130 C HIS A 10 -1.839 2.101 -1.969 1.00 0.00 C ATOM 131 O HIS A 10 -0.638 2.045 -2.223 1.00 0.00 O ATOM 132 CB HIS A 10 -3.391 2.476 -3.853 1.00 0.00 C ATOM 133 CG HIS A 10 -2.330 3.212 -4.633 1.00 0.00 C ATOM 134 ND1 HIS A 10 -1.477 2.619 -5.540 1.00 0.00 N ATOM 135 CD2 HIS A 10 -1.940 4.512 -4.552 1.00 0.00 C ATOM 136 CE1 HIS A 10 -0.622 3.585 -5.960 1.00 0.00 C ATOM 137 NE2 HIS A 10 -0.863 4.750 -5.388 1.00 0.00 N ATOM 0 H HIS A 10 -4.717 1.358 -2.023 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.360 0.624 -3.454 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.067 1.985 -4.553 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.983 3.199 -3.292 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.406 5.256 -3.923 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.166 3.420 -6.680 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.366 5.629 -5.530 1.00 0.00 H new ATOM 145 N ILE A 11 -2.334 2.764 -0.893 1.00 0.00 N ATOM 146 CA ILE A 11 -1.557 3.613 -0.014 1.00 0.00 C ATOM 147 C ILE A 11 -0.579 2.814 0.816 1.00 0.00 C ATOM 148 O ILE A 11 0.476 3.319 1.190 1.00 0.00 O ATOM 149 CB ILE A 11 -2.464 4.520 0.834 1.00 0.00 C ATOM 150 CG1 ILE A 11 -2.176 6.013 0.545 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.436 4.221 2.354 1.00 0.00 C ATOM 152 CD1 ILE A 11 -2.604 6.451 -0.861 1.00 0.00 C ATOM 0 H ILE A 11 -3.316 2.707 -0.623 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.953 4.274 -0.636 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.482 4.287 0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.694 6.626 1.283 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.109 6.201 0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.105 4.908 2.872 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.762 3.196 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.421 4.348 2.731 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.374 7.508 -0.999 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.066 5.863 -1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.676 6.294 -0.980 1.00 0.00 H new ATOM 164 N GLN A 12 -0.905 1.532 1.096 1.00 0.00 N ATOM 165 CA GLN A 12 -0.116 0.645 1.912 1.00 0.00 C ATOM 166 C GLN A 12 1.115 0.207 1.159 1.00 0.00 C ATOM 167 O GLN A 12 2.215 0.177 1.709 1.00 0.00 O ATOM 168 CB GLN A 12 -0.954 -0.591 2.315 1.00 0.00 C ATOM 169 CG GLN A 12 -0.264 -1.520 3.326 1.00 0.00 C ATOM 170 CD GLN A 12 -1.188 -2.690 3.685 1.00 0.00 C ATOM 171 OE1 GLN A 12 -0.903 -3.842 3.338 1.00 0.00 O ATOM 172 NE2 GLN A 12 -2.311 -2.376 4.399 1.00 0.00 N ATOM 0 H GLN A 12 -1.754 1.094 0.739 1.00 0.00 H new ATOM 0 HA GLN A 12 0.190 1.176 2.814 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.900 -0.252 2.737 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.192 -1.162 1.418 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.668 -1.898 2.906 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.005 -0.962 4.226 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.496 -1.407 4.658 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.964 -3.111 4.672 1.00 0.00 H new ATOM 181 N VAL A 13 0.938 -0.115 -0.145 1.00 0.00 N ATOM 182 CA VAL A 13 1.965 -0.611 -1.034 1.00 0.00 C ATOM 183 C VAL A 13 2.858 0.521 -1.482 1.00 0.00 C ATOM 184 O VAL A 13 4.023 0.316 -1.811 1.00 0.00 O ATOM 185 CB VAL A 13 1.348 -1.327 -2.235 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.425 -1.866 -3.205 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.469 -2.483 -1.709 1.00 0.00 C ATOM 0 H VAL A 13 0.032 -0.025 -0.605 1.00 0.00 H new ATOM 0 HA VAL A 13 2.572 -1.336 -0.491 1.00 0.00 H new ATOM 0 HB VAL A 13 0.746 -0.615 -2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.941 -2.367 -4.043 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.028 -1.037 -3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.066 -2.574 -2.680 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.018 -3.009 -2.550 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.084 -3.176 -1.136 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.316 -2.081 -1.069 1.00 0.00 H new ATOM 197 N LYS A 14 2.322 1.756 -1.465 1.00 0.00 N ATOM 198 CA LYS A 14 2.967 2.967 -1.910 1.00 0.00 C ATOM 199 C LYS A 14 4.028 3.381 -0.921 1.00 0.00 C ATOM 200 O LYS A 14 5.068 3.901 -1.316 1.00 0.00 O ATOM 201 CB LYS A 14 1.897 4.068 -2.116 1.00 0.00 C ATOM 202 CG LYS A 14 2.383 5.507 -2.353 1.00 0.00 C ATOM 203 CD LYS A 14 2.432 6.332 -1.055 1.00 0.00 C ATOM 204 CE LYS A 14 2.892 7.782 -1.250 1.00 0.00 C ATOM 205 NZ LYS A 14 1.949 8.537 -2.107 1.00 0.00 N ATOM 0 H LYS A 14 1.377 1.925 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 14 3.466 2.800 -2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.279 3.779 -2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.250 4.074 -1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.376 5.483 -2.802 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.722 5.998 -3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.441 6.335 -0.602 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.103 5.841 -0.351 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.977 8.272 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.884 7.793 -1.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.222 9.540 -2.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.976 8.155 -3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.985 8.447 -1.726 1.00 0.00 H new ATOM 219 N VAL A 15 3.794 3.128 0.389 1.00 0.00 N ATOM 220 CA VAL A 15 4.715 3.438 1.465 1.00 0.00 C ATOM 221 C VAL A 15 5.858 2.449 1.448 1.00 0.00 C ATOM 222 O VAL A 15 6.998 2.814 1.734 1.00 0.00 O ATOM 223 CB VAL A 15 4.004 3.445 2.816 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.989 3.513 4.005 1.00 0.00 C ATOM 225 CG2 VAL A 15 3.056 4.663 2.842 1.00 0.00 C ATOM 0 H VAL A 15 2.932 2.691 0.716 1.00 0.00 H new ATOM 0 HA VAL A 15 5.115 4.440 1.312 1.00 0.00 H new ATOM 0 HB VAL A 15 3.453 2.511 2.927 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.430 3.515 4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.650 2.647 3.980 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.582 4.425 3.934 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.532 4.696 3.797 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.635 5.578 2.714 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.331 4.577 2.033 1.00 0.00 H new ATOM 235 N PHE A 16 5.584 1.174 1.076 1.00 0.00 N ATOM 236 CA PHE A 16 6.578 0.122 1.018 1.00 0.00 C ATOM 237 C PHE A 16 7.507 0.324 -0.154 1.00 0.00 C ATOM 238 O PHE A 16 8.688 -0.004 -0.076 1.00 0.00 O ATOM 239 CB PHE A 16 5.956 -1.291 0.853 1.00 0.00 C ATOM 240 CG PHE A 16 5.025 -1.697 1.974 1.00 0.00 C ATOM 241 CD1 PHE A 16 5.133 -1.213 3.295 1.00 0.00 C ATOM 242 CD2 PHE A 16 4.025 -2.646 1.690 1.00 0.00 C ATOM 243 CE1 PHE A 16 4.251 -1.650 4.291 1.00 0.00 C ATOM 244 CE2 PHE A 16 3.149 -3.090 2.686 1.00 0.00 C ATOM 245 CZ PHE A 16 3.259 -2.589 3.987 1.00 0.00 C ATOM 0 H PHE A 16 4.650 0.864 0.809 1.00 0.00 H new ATOM 0 HA PHE A 16 7.109 0.178 1.968 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.408 -1.326 -0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.760 -2.023 0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.904 -0.498 3.541 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.933 -3.037 0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.336 -1.262 5.295 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.388 -3.819 2.450 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.580 -2.926 4.756 1.00 0.00 H new ATOM 255 N ASN A 17 6.974 0.883 -1.267 1.00 0.00 N ATOM 256 CA ASN A 17 7.685 1.105 -2.504 1.00 0.00 C ATOM 257 C ASN A 17 8.504 2.374 -2.399 1.00 0.00 C ATOM 258 O ASN A 17 9.511 2.527 -3.086 1.00 0.00 O ATOM 259 CB ASN A 17 6.676 1.211 -3.681 1.00 0.00 C ATOM 260 CG ASN A 17 7.329 1.033 -5.062 1.00 0.00 C ATOM 261 OD1 ASN A 17 8.511 0.702 -5.190 1.00 0.00 O ATOM 262 ND2 ASN A 17 6.495 1.245 -6.125 1.00 0.00 N ATOM 0 H ASN A 17 6.004 1.195 -1.307 1.00 0.00 H new ATOM 0 HA ASN A 17 8.355 0.266 -2.692 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.900 0.456 -3.554 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.184 2.183 -3.642 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.843 1.130 -7.077 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.525 1.518 -5.966 1.00 0.00 H new ATOM 269 N HIS A 18 8.093 3.307 -1.506 1.00 0.00 N ATOM 270 CA HIS A 18 8.794 4.543 -1.246 1.00 0.00 C ATOM 271 C HIS A 18 9.955 4.291 -0.318 1.00 0.00 C ATOM 272 O HIS A 18 10.949 5.013 -0.352 1.00 0.00 O ATOM 273 CB HIS A 18 7.877 5.612 -0.612 1.00 0.00 C ATOM 274 CG HIS A 18 8.542 6.954 -0.496 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.711 7.838 -1.540 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.180 7.510 0.567 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.430 8.882 -1.054 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.738 8.727 0.219 1.00 0.00 N ATOM 0 H HIS A 18 7.247 3.199 -0.947 1.00 0.00 H new ATOM 0 HA HIS A 18 9.145 4.919 -2.207 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.972 5.710 -1.212 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.568 5.278 0.378 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.243 7.063 1.548 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.717 9.741 -1.642 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.269 9.363 0.814 1.00 0.00 H new ATOM 286 N GLY A 19 9.856 3.234 0.525 1.00 0.00 N ATOM 287 CA GLY A 19 10.899 2.836 1.439 1.00 0.00 C ATOM 288 C GLY A 19 11.907 1.968 0.741 1.00 0.00 C ATOM 289 O GLY A 19 13.037 1.827 1.207 1.00 0.00 O ATOM 0 H GLY A 19 9.028 2.640 0.572 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.391 3.720 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.466 2.296 2.281 1.00 0.00 H new