USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 30 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 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.303 X(o=-0.3,f=-0.1) USER MOD Single : A 23 ASN : amide:sc= -3.89! X(o=-3.9!,f=-3.7) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -157:sc= -0.0324 (180deg=-0.34) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.597 -1.620 -1.905 1.00 0.00 N ATOM 199 CA TYR A 19 -1.288 -2.912 -1.733 1.00 0.00 C ATOM 200 C TYR A 19 -2.260 -2.915 -0.525 1.00 0.00 C ATOM 201 O TYR A 19 -3.406 -3.338 -0.632 1.00 0.00 O ATOM 202 CB TYR A 19 -0.289 -4.070 -1.648 1.00 0.00 C ATOM 203 CG TYR A 19 0.419 -4.406 -2.978 1.00 0.00 C ATOM 204 CD1 TYR A 19 -0.294 -4.407 -4.193 1.00 0.00 C ATOM 205 CD2 TYR A 19 1.793 -4.770 -2.934 1.00 0.00 C ATOM 206 CE1 TYR A 19 0.360 -4.763 -5.394 1.00 0.00 C ATOM 207 CE2 TYR A 19 2.451 -5.125 -4.125 1.00 0.00 C ATOM 208 CZ TYR A 19 1.727 -5.108 -5.340 1.00 0.00 C ATOM 209 OH TYR A 19 2.378 -5.373 -6.506 1.00 0.00 O ATOM 0 HA TYR A 19 -1.900 -3.058 -2.623 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.466 -3.827 -0.901 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.812 -4.959 -1.295 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.339 -4.136 -4.207 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.326 -4.774 -1.995 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.175 -4.771 -6.332 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.494 -5.406 -4.112 1.00 0.00 H new ATOM 0 HH TYR A 19 3.313 -5.595 -6.315 1.00 0.00 H new ATOM 212 N HIS A 20 -1.858 -2.168 0.508 1.00 0.00 N ATOM 213 CA HIS A 20 -2.641 -1.879 1.722 1.00 0.00 C ATOM 214 C HIS A 20 -3.531 -0.596 1.629 1.00 0.00 C ATOM 215 O HIS A 20 -4.277 -0.261 2.543 1.00 0.00 O ATOM 216 CB HIS A 20 -1.615 -1.886 2.868 1.00 0.00 C ATOM 217 CG HIS A 20 -1.900 -0.998 4.074 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.597 -1.314 5.161 1.00 0.00 N ATOM 219 CD2 HIS A 20 -1.686 0.320 4.107 1.00 0.00 C ATOM 220 CE1 HIS A 20 -2.860 -0.203 5.831 1.00 0.00 C ATOM 221 NE2 HIS A 20 -2.317 0.807 5.177 1.00 0.00 N ATOM 0 H HIS A 20 -0.938 -1.727 0.525 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.409 -2.634 1.891 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.514 -2.912 3.222 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.649 -1.594 2.456 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.106 0.889 3.395 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.421 -0.135 6.752 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.371 1.790 5.444 1.00 0.00 H new ATOM 225 N LEU A 21 -3.564 0.023 0.450 1.00 0.00 N ATOM 226 CA LEU A 21 -4.385 1.218 0.170 1.00 0.00 C ATOM 227 C LEU A 21 -5.573 0.881 -0.744 1.00 0.00 C ATOM 228 O LEU A 21 -6.710 1.241 -0.437 1.00 0.00 O ATOM 229 CB LEU A 21 -3.466 2.308 -0.409 1.00 0.00 C ATOM 230 CG LEU A 21 -4.185 3.516 -1.003 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.919 4.352 0.060 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.175 4.379 -1.769 1.00 0.00 C ATOM 0 H LEU A 21 -3.018 -0.289 -0.353 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.832 1.595 1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.798 2.654 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.841 1.861 -1.182 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.951 3.147 -1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.412 5.198 -0.419 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.664 3.733 0.559 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.201 4.719 0.794 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.684 5.243 -2.195 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.395 4.717 -1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.727 3.791 -2.570 1.00 0.00 H new ATOM 234 N GLU A 22 -5.306 0.076 -1.769 1.00 0.00 N ATOM 235 CA GLU A 22 -6.361 -0.425 -2.693 1.00 0.00 C ATOM 236 C GLU A 22 -7.463 -1.227 -1.963 1.00 0.00 C ATOM 237 O GLU A 22 -8.636 -1.081 -2.275 1.00 0.00 O ATOM 238 CB GLU A 22 -5.713 -1.220 -3.834 1.00 0.00 C ATOM 239 CG GLU A 22 -5.149 -2.584 -3.403 1.00 0.00 C ATOM 240 CD GLU A 22 -3.978 -3.055 -4.256 1.00 0.00 C ATOM 241 OE1 GLU A 22 -3.866 -4.210 -4.654 1.00 0.00 O ATOM 242 OE2 GLU A 22 -2.976 -2.172 -4.487 1.00 0.00 O ATOM 0 H GLU A 22 -4.368 -0.254 -1.995 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.875 0.436 -3.122 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.452 -1.376 -4.620 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.908 -0.625 -4.266 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.829 -2.524 -2.363 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.944 -3.328 -3.449 1.00 0.00 H new ATOM 245 N ASN A 23 -7.058 -1.934 -0.888 1.00 0.00 N ATOM 246 CA ASN A 23 -8.000 -2.707 -0.045 1.00 0.00 C ATOM 247 C ASN A 23 -8.996 -1.765 0.665 1.00 0.00 C ATOM 248 O ASN A 23 -10.202 -1.967 0.617 1.00 0.00 O ATOM 249 CB ASN A 23 -7.277 -3.606 0.977 1.00 0.00 C ATOM 250 CG ASN A 23 -6.860 -2.919 2.296 1.00 0.00 C ATOM 251 OD1 ASN A 23 -7.650 -2.542 3.141 1.00 0.00 O ATOM 252 ND2 ASN A 23 -5.606 -2.722 2.500 1.00 0.00 N ATOM 0 H ASN A 23 -6.087 -1.987 -0.582 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.554 -3.368 -0.712 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.927 -4.448 1.217 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.385 -4.017 0.505 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.295 -2.260 3.354 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.922 -3.028 1.808 1.00 0.00 H new ATOM 256 N GLU A 24 -8.440 -0.646 1.130 1.00 0.00 N ATOM 257 CA GLU A 24 -9.176 0.339 1.917 1.00 0.00 C ATOM 258 C GLU A 24 -10.158 1.103 1.029 1.00 0.00 C ATOM 259 O GLU A 24 -11.330 0.971 1.289 1.00 0.00 O ATOM 260 CB GLU A 24 -8.189 1.243 2.651 1.00 0.00 C ATOM 261 CG GLU A 24 -8.831 1.808 3.912 1.00 0.00 C ATOM 262 CD GLU A 24 -7.774 1.995 4.998 1.00 0.00 C ATOM 263 OE1 GLU A 24 -7.846 1.441 6.090 1.00 0.00 O ATOM 264 OE2 GLU A 24 -6.713 2.762 4.685 1.00 0.00 O ATOM 0 H GLU A 24 -7.464 -0.398 0.970 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.780 -0.157 2.677 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.293 0.680 2.911 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.875 2.057 1.998 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.309 2.762 3.690 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.612 1.135 4.265 1.00 0.00 H new ATOM 267 N VAL A 25 -9.693 1.616 -0.108 1.00 0.00 N ATOM 268 CA VAL A 25 -10.557 2.194 -1.179 1.00 0.00 C ATOM 269 C VAL A 25 -11.807 1.318 -1.458 1.00 0.00 C ATOM 270 O VAL A 25 -12.920 1.831 -1.447 1.00 0.00 O ATOM 271 CB VAL A 25 -9.725 2.485 -2.444 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.558 3.093 -3.573 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.567 3.446 -2.142 1.00 0.00 C ATOM 0 H VAL A 25 -8.698 1.651 -0.331 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.948 3.148 -0.826 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.343 1.517 -2.767 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.920 3.277 -4.438 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.355 2.402 -3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.994 4.034 -3.237 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.000 3.631 -3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.965 4.388 -1.765 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.912 3.003 -1.392 1.00 0.00 H new ATOM 275 N ALA A 26 -11.598 0.003 -1.468 1.00 0.00 N ATOM 276 CA ALA A 26 -12.678 -1.003 -1.604 1.00 0.00 C ATOM 277 C ALA A 26 -13.604 -1.059 -0.368 1.00 0.00 C ATOM 278 O ALA A 26 -14.754 -0.640 -0.454 1.00 0.00 O ATOM 279 CB ALA A 26 -12.081 -2.375 -1.944 1.00 0.00 C ATOM 0 H ALA A 26 -10.669 -0.410 -1.382 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.318 -0.693 -2.430 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.883 -3.107 -2.042 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.532 -2.310 -2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.403 -2.684 -1.149 1.00 0.00 H new ATOM 281 N ARG A 27 -13.074 -1.454 0.795 1.00 0.00 N ATOM 282 CA ARG A 27 -13.824 -1.437 2.076 1.00 0.00 C ATOM 283 C ARG A 27 -14.457 -0.075 2.462 1.00 0.00 C ATOM 284 O ARG A 27 -15.460 -0.005 3.172 1.00 0.00 O ATOM 285 CB ARG A 27 -12.981 -1.979 3.232 1.00 0.00 C ATOM 286 CG ARG A 27 -13.214 -3.483 3.405 1.00 0.00 C ATOM 287 CD ARG A 27 -12.695 -3.989 4.756 1.00 0.00 C ATOM 288 NE ARG A 27 -11.339 -4.565 4.668 1.00 0.00 N ATOM 289 CZ ARG A 27 -10.177 -3.921 4.745 1.00 0.00 C ATOM 290 NH1 ARG A 27 -10.092 -2.600 4.830 1.00 0.00 N ATOM 291 NH2 ARG A 27 -9.048 -4.600 4.710 1.00 0.00 N ATOM 0 H ARG A 27 -12.117 -1.795 0.885 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.667 -2.104 1.892 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.925 -1.788 3.041 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.238 -1.457 4.154 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -14.279 -3.697 3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.716 -4.023 2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -12.689 -3.165 5.470 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -13.380 -4.742 5.144 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.286 -5.575 4.532 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.940 -2.034 4.838 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.178 -2.150 4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.066 -5.616 4.624 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.156 -4.109 4.769 1.00 0.00 H new ATOM 298 N LEU A 28 -13.847 1.001 1.987 1.00 0.00 N ATOM 299 CA LEU A 28 -14.359 2.389 2.038 1.00 0.00 C ATOM 300 C LEU A 28 -15.632 2.529 1.192 1.00 0.00 C ATOM 301 O LEU A 28 -16.703 2.790 1.734 1.00 0.00 O ATOM 302 CB LEU A 28 -13.209 3.292 1.551 1.00 0.00 C ATOM 303 CG LEU A 28 -13.640 4.668 1.042 1.00 0.00 C ATOM 304 CD1 LEU A 28 -13.978 5.606 2.202 1.00 0.00 C ATOM 305 CD2 LEU A 28 -12.543 5.289 0.169 1.00 0.00 C ATOM 0 H LEU A 28 -12.937 0.942 1.531 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.653 2.680 3.046 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.503 3.429 2.370 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.675 2.777 0.753 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.537 4.531 0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.281 6.576 1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -14.793 5.181 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -13.101 5.730 2.837 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.869 6.268 -0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.631 5.400 0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.349 4.642 -0.686 1.00 0.00 H new ATOM 307 N LYS A 29 -15.526 2.257 -0.105 1.00 0.00 N ATOM 308 CA LYS A 29 -16.705 2.337 -0.991 1.00 0.00 C ATOM 309 C LYS A 29 -17.826 1.333 -0.632 1.00 0.00 C ATOM 310 O LYS A 29 -18.977 1.539 -1.006 1.00 0.00 O ATOM 311 CB LYS A 29 -16.369 2.404 -2.487 1.00 0.00 C ATOM 312 CG LYS A 29 -15.709 1.175 -3.134 1.00 0.00 C ATOM 313 CD LYS A 29 -16.626 -0.046 -3.118 1.00 0.00 C ATOM 314 CE LYS A 29 -16.101 -1.266 -3.884 1.00 0.00 C ATOM 315 NZ LYS A 29 -16.735 -2.450 -3.303 1.00 0.00 N ATOM 0 H LYS A 29 -14.659 1.984 -0.568 1.00 0.00 H new ATOM 0 HA LYS A 29 -17.139 3.314 -0.779 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.293 2.611 -3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.710 3.258 -2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.437 1.410 -4.163 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.785 0.940 -2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -16.801 -0.335 -2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -17.591 0.239 -3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -16.338 -1.185 -4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.016 -1.333 -3.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.402 -3.301 -3.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.487 -2.517 -2.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -17.768 -2.374 -3.401 1.00 0.00 H new ATOM 320 N LYS A 30 -17.481 0.282 0.127 1.00 0.00 N ATOM 321 CA LYS A 30 -18.461 -0.681 0.657 1.00 0.00 C ATOM 322 C LYS A 30 -19.580 0.034 1.454 1.00 0.00 C ATOM 323 O LYS A 30 -20.751 -0.346 1.379 1.00 0.00 O ATOM 324 CB LYS A 30 -17.735 -1.790 1.454 1.00 0.00 C ATOM 325 CG LYS A 30 -17.960 -1.813 2.980 1.00 0.00 C ATOM 326 CD LYS A 30 -17.014 -2.765 3.726 1.00 0.00 C ATOM 327 CE LYS A 30 -17.644 -4.124 4.052 1.00 0.00 C ATOM 328 NZ LYS A 30 -18.710 -3.951 5.040 1.00 0.00 N ATOM 0 H LYS A 30 -16.518 0.075 0.391 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.971 -1.174 -0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.043 -2.755 1.051 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.665 -1.695 1.270 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.832 -0.805 3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.990 -2.105 3.183 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -16.121 -2.923 3.122 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.692 -2.291 4.653 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.046 -4.576 3.145 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.885 -4.804 4.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -18.867 -4.848 5.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -18.435 -3.216 5.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.587 -3.666 4.559 1.00 0.00 H new