USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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= -0.1 X(o=-0.1,f=0) USER MOD Single : A 23 ASN :FLIP amide:sc= 0.943 F(o=-0.057,f=0.94) USER MOD Single : A 29 LYS NZ :NH3+ -160:sc= -0.0492 (180deg=-0.516) USER MOD Single : A 30 LYS NZ :NH3+ -118:sc= -1.07 (180deg=-1.86) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.685 -1.336 -2.088 1.00 0.00 N ATOM 199 CA TYR A 19 -1.477 -2.587 -1.968 1.00 0.00 C ATOM 200 C TYR A 19 -2.449 -2.550 -0.781 1.00 0.00 C ATOM 201 O TYR A 19 -3.650 -2.730 -0.961 1.00 0.00 O ATOM 202 CB TYR A 19 -0.536 -3.800 -1.884 1.00 0.00 C ATOM 203 CG TYR A 19 -0.036 -4.264 -3.253 1.00 0.00 C ATOM 204 CD1 TYR A 19 1.128 -3.694 -3.826 1.00 0.00 C ATOM 205 CD2 TYR A 19 -0.715 -5.325 -3.892 1.00 0.00 C ATOM 206 CE1 TYR A 19 1.628 -4.201 -5.045 1.00 0.00 C ATOM 207 CE2 TYR A 19 -0.230 -5.832 -5.111 1.00 0.00 C ATOM 208 CZ TYR A 19 0.941 -5.266 -5.672 1.00 0.00 C ATOM 209 OH TYR A 19 1.433 -5.761 -6.839 1.00 0.00 O ATOM 0 HA TYR A 19 -2.091 -2.680 -2.864 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.319 -3.547 -1.258 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.056 -4.624 -1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.630 -2.875 -3.332 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.604 -5.746 -3.446 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.519 -3.783 -5.490 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.742 -6.640 -5.611 1.00 0.00 H new ATOM 0 HH TYR A 19 0.858 -6.490 -7.153 1.00 0.00 H new ATOM 212 N HIS A 20 -1.986 -1.984 0.337 1.00 0.00 N ATOM 213 CA HIS A 20 -2.810 -1.731 1.539 1.00 0.00 C ATOM 214 C HIS A 20 -3.849 -0.591 1.349 1.00 0.00 C ATOM 215 O HIS A 20 -4.943 -0.614 1.923 1.00 0.00 O ATOM 216 CB HIS A 20 -1.795 -1.507 2.675 1.00 0.00 C ATOM 217 CG HIS A 20 -2.244 -0.628 3.834 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.784 -1.044 4.986 1.00 0.00 N ATOM 219 CD2 HIS A 20 -2.225 0.698 3.852 1.00 0.00 C ATOM 220 CE1 HIS A 20 -3.131 0.027 5.686 1.00 0.00 C ATOM 221 NE2 HIS A 20 -2.786 1.104 4.977 1.00 0.00 N ATOM 0 H HIS A 20 -1.017 -1.682 0.442 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.461 -2.573 1.773 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.514 -2.481 3.076 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.895 -1.068 2.245 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.821 1.336 3.080 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.607 0.028 6.655 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.931 2.074 5.256 1.00 0.00 H new ATOM 225 N LEU A 21 -3.510 0.384 0.512 1.00 0.00 N ATOM 226 CA LEU A 21 -4.336 1.558 0.164 1.00 0.00 C ATOM 227 C LEU A 21 -5.573 1.156 -0.636 1.00 0.00 C ATOM 228 O LEU A 21 -6.694 1.486 -0.256 1.00 0.00 O ATOM 229 CB LEU A 21 -3.446 2.575 -0.576 1.00 0.00 C ATOM 230 CG LEU A 21 -4.197 3.663 -1.346 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.857 4.690 -0.413 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.256 4.342 -2.342 1.00 0.00 C ATOM 0 H LEU A 21 -2.611 0.387 0.030 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.721 2.027 1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.790 3.054 0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.808 2.034 -1.274 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.007 3.183 -1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.377 5.441 -1.008 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.571 4.185 0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.092 5.174 0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.798 5.115 -2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.422 4.794 -1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.876 3.602 -3.046 1.00 0.00 H new ATOM 234 N GLU A 22 -5.351 0.358 -1.681 1.00 0.00 N ATOM 235 CA GLU A 22 -6.460 -0.200 -2.492 1.00 0.00 C ATOM 236 C GLU A 22 -7.421 -1.053 -1.660 1.00 0.00 C ATOM 237 O GLU A 22 -8.629 -1.000 -1.872 1.00 0.00 O ATOM 238 CB GLU A 22 -5.968 -0.947 -3.742 1.00 0.00 C ATOM 239 CG GLU A 22 -5.205 -2.239 -3.441 1.00 0.00 C ATOM 240 CD GLU A 22 -5.130 -3.204 -4.621 1.00 0.00 C ATOM 241 OE1 GLU A 22 -4.130 -3.866 -4.867 1.00 0.00 O ATOM 242 OE2 GLU A 22 -6.227 -3.312 -5.400 1.00 0.00 O ATOM 0 H GLU A 22 -4.421 0.078 -1.993 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.027 0.659 -2.849 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.826 -1.183 -4.372 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.323 -0.283 -4.318 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.192 -1.986 -3.127 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.683 -2.744 -2.601 1.00 0.00 H new ATOM 245 N ASN A 23 -6.886 -1.679 -0.593 1.00 0.00 N ATOM 246 CA ASN A 23 -7.679 -2.412 0.416 1.00 0.00 C ATOM 247 C ASN A 23 -8.697 -1.501 1.125 1.00 0.00 C ATOM 248 O ASN A 23 -9.885 -1.845 1.181 1.00 0.00 O ATOM 249 CB ASN A 23 -6.782 -3.065 1.463 1.00 0.00 C ATOM 250 CG ASN A 23 -6.211 -4.399 0.982 1.00 0.00 C ATOM 251 OD1 ASN A 23 -6.954 -5.460 1.185 1.00 0.00 O flip ATOM 252 ND2 ASN A 23 -5.096 -4.520 0.500 1.00 0.00 N flip ATOM 0 H ASN A 23 -5.884 -1.691 -0.405 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.222 -3.185 -0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.963 -2.389 1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.351 -3.224 2.379 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.517 -3.696 0.341 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.744 -5.446 0.256 1.00 0.00 H new ATOM 256 N GLU A 24 -8.228 -0.333 1.567 1.00 0.00 N ATOM 257 CA GLU A 24 -9.097 0.698 2.170 1.00 0.00 C ATOM 258 C GLU A 24 -10.157 1.175 1.183 1.00 0.00 C ATOM 259 O GLU A 24 -11.332 0.919 1.419 1.00 0.00 O ATOM 260 CB GLU A 24 -8.312 1.861 2.782 1.00 0.00 C ATOM 261 CG GLU A 24 -9.251 2.957 3.321 1.00 0.00 C ATOM 262 CD GLU A 24 -9.073 3.234 4.809 1.00 0.00 C ATOM 263 OE1 GLU A 24 -9.865 2.854 5.659 1.00 0.00 O ATOM 264 OE2 GLU A 24 -8.052 4.053 5.137 1.00 0.00 O ATOM 0 H GLU A 24 -7.244 -0.069 1.521 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.613 0.222 3.004 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.682 1.490 3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.647 2.288 2.031 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.078 3.878 2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.284 2.662 3.136 1.00 0.00 H new ATOM 267 N VAL A 25 -9.724 1.774 0.084 1.00 0.00 N ATOM 268 CA VAL A 25 -10.591 2.265 -1.022 1.00 0.00 C ATOM 269 C VAL A 25 -11.712 1.258 -1.359 1.00 0.00 C ATOM 270 O VAL A 25 -12.871 1.649 -1.435 1.00 0.00 O ATOM 271 CB VAL A 25 -9.753 2.640 -2.264 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.614 3.306 -3.346 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.598 3.602 -1.922 1.00 0.00 C ATOM 0 H VAL A 25 -8.733 1.946 -0.086 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.082 3.175 -0.678 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.344 1.700 -2.634 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.991 3.556 -4.204 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.402 2.620 -3.657 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -11.062 4.216 -2.946 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.039 3.836 -2.828 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.003 4.521 -1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.934 3.130 -1.197 1.00 0.00 H new ATOM 275 N ALA A 26 -11.372 -0.024 -1.275 1.00 0.00 N ATOM 276 CA ALA A 26 -12.310 -1.147 -1.409 1.00 0.00 C ATOM 277 C ALA A 26 -13.359 -1.219 -0.276 1.00 0.00 C ATOM 278 O ALA A 26 -14.524 -0.871 -0.519 1.00 0.00 O ATOM 279 CB ALA A 26 -11.536 -2.455 -1.553 1.00 0.00 C ATOM 0 H ALA A 26 -10.412 -0.325 -1.107 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.890 -0.974 -2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.237 -3.284 -1.652 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.903 -2.408 -2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.914 -2.609 -0.671 1.00 0.00 H new ATOM 281 N ARG A 27 -12.959 -1.598 0.937 1.00 0.00 N ATOM 282 CA ARG A 27 -13.854 -1.630 2.130 1.00 0.00 C ATOM 283 C ARG A 27 -14.628 -0.306 2.349 1.00 0.00 C ATOM 284 O ARG A 27 -15.811 -0.330 2.656 1.00 0.00 O ATOM 285 CB ARG A 27 -13.086 -2.041 3.403 1.00 0.00 C ATOM 286 CG ARG A 27 -12.017 -1.039 3.855 1.00 0.00 C ATOM 287 CD ARG A 27 -11.306 -1.418 5.157 1.00 0.00 C ATOM 288 NE ARG A 27 -9.882 -1.646 4.872 1.00 0.00 N ATOM 289 CZ ARG A 27 -8.847 -0.893 5.246 1.00 0.00 C ATOM 290 NH1 ARG A 27 -8.920 -0.017 6.230 1.00 0.00 N ATOM 291 NH2 ARG A 27 -7.647 -1.136 4.729 1.00 0.00 N ATOM 0 H ARG A 27 -12.004 -1.896 1.138 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.603 -2.394 1.921 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -13.801 -2.180 4.214 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.610 -3.006 3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.273 -0.939 3.065 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.482 -0.061 3.981 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.420 -0.623 5.894 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.754 -2.316 5.584 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.660 -2.477 4.324 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.795 0.106 6.740 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.101 0.537 6.481 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.526 -1.891 4.054 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.847 -0.567 5.007 1.00 0.00 H new ATOM 298 N LEU A 28 -13.968 0.804 2.007 1.00 0.00 N ATOM 299 CA LEU A 28 -14.507 2.168 1.968 1.00 0.00 C ATOM 300 C LEU A 28 -15.679 2.278 0.977 1.00 0.00 C ATOM 301 O LEU A 28 -16.800 2.485 1.408 1.00 0.00 O ATOM 302 CB LEU A 28 -13.359 3.136 1.635 1.00 0.00 C ATOM 303 CG LEU A 28 -13.780 4.512 1.124 1.00 0.00 C ATOM 304 CD1 LEU A 28 -14.350 5.370 2.253 1.00 0.00 C ATOM 305 CD2 LEU A 28 -12.601 5.229 0.465 1.00 0.00 C ATOM 0 H LEU A 28 -12.986 0.774 1.734 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.918 2.435 2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.751 3.271 2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.721 2.669 0.884 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.561 4.362 0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.641 6.344 1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.223 4.876 2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -13.593 5.503 3.026 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.923 6.207 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.799 5.354 1.192 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.239 4.637 -0.376 1.00 0.00 H new ATOM 307 N LYS A 29 -15.420 2.000 -0.299 1.00 0.00 N ATOM 308 CA LYS A 29 -16.457 2.073 -1.341 1.00 0.00 C ATOM 309 C LYS A 29 -17.611 1.086 -1.106 1.00 0.00 C ATOM 310 O LYS A 29 -18.769 1.422 -1.315 1.00 0.00 O ATOM 311 CB LYS A 29 -15.788 1.911 -2.693 1.00 0.00 C ATOM 312 CG LYS A 29 -16.409 2.887 -3.677 1.00 0.00 C ATOM 313 CD LYS A 29 -15.410 3.249 -4.780 1.00 0.00 C ATOM 314 CE LYS A 29 -16.045 4.152 -5.834 1.00 0.00 C ATOM 315 NZ LYS A 29 -17.142 3.438 -6.502 1.00 0.00 N ATOM 0 H LYS A 29 -14.501 1.721 -0.643 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.939 3.050 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.717 2.095 -2.607 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.908 0.889 -3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -17.303 2.447 -4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.723 3.790 -3.153 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.548 3.751 -4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.042 2.338 -5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -16.422 5.062 -5.368 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.296 4.455 -6.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.347 3.892 -7.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.865 2.448 -6.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -17.991 3.468 -5.903 1.00 0.00 H new ATOM 320 N LYS A 30 -17.298 -0.026 -0.444 1.00 0.00 N ATOM 321 CA LYS A 30 -18.298 -0.999 0.058 1.00 0.00 C ATOM 322 C LYS A 30 -19.115 -0.513 1.262 1.00 0.00 C ATOM 323 O LYS A 30 -20.304 -0.801 1.348 1.00 0.00 O ATOM 324 CB LYS A 30 -17.641 -2.361 0.329 1.00 0.00 C ATOM 325 CG LYS A 30 -17.665 -3.194 -0.961 1.00 0.00 C ATOM 326 CD LYS A 30 -16.268 -3.700 -1.311 1.00 0.00 C ATOM 327 CE LYS A 30 -15.959 -3.359 -2.766 1.00 0.00 C ATOM 328 NZ LYS A 30 -14.537 -2.978 -2.819 1.00 0.00 N ATOM 0 H LYS A 30 -16.336 -0.290 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.030 -1.110 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.615 -2.223 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.172 -2.884 1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.342 -4.039 -0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.053 -2.590 -1.781 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -15.528 -3.244 -0.653 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.210 -4.778 -1.158 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -16.155 -4.213 -3.414 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.592 -2.543 -3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.454 -1.991 -3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.117 -3.073 -1.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.036 -3.600 -3.485 1.00 0.00 H new