USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 90:sc= 0.189 USER MOD Single : A 26 HIS : no HD1:sc=-0.00216 X(o=-0.0022,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.913 -13.481 6.600 1.00 0.00 N ATOM 202 CA GLU A 15 30.287 -13.223 6.138 1.00 0.00 C ATOM 203 C GLU A 15 30.283 -12.343 4.888 1.00 0.00 C ATOM 204 O GLU A 15 31.076 -11.415 4.766 1.00 0.00 O ATOM 205 CB GLU A 15 31.049 -14.526 5.862 1.00 0.00 C ATOM 206 CG GLU A 15 32.480 -14.513 6.371 1.00 0.00 C ATOM 207 CD GLU A 15 32.740 -15.597 7.390 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.075 -16.732 6.985 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.611 -15.326 8.599 1.00 0.00 O ATOM 0 HA GLU A 15 30.803 -12.696 6.941 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.515 -15.355 6.326 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.056 -14.713 4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.163 -14.637 5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.696 -13.541 6.816 1.00 0.00 H new ATOM 216 N GLU A 16 29.372 -12.639 3.979 1.00 0.00 N ATOM 217 CA GLU A 16 29.213 -11.888 2.747 1.00 0.00 C ATOM 218 C GLU A 16 28.680 -10.497 3.057 1.00 0.00 C ATOM 219 O GLU A 16 29.232 -9.489 2.606 1.00 0.00 O ATOM 220 CB GLU A 16 28.251 -12.641 1.826 1.00 0.00 C ATOM 221 CG GLU A 16 27.708 -11.813 0.673 1.00 0.00 C ATOM 222 CD GLU A 16 26.574 -12.510 -0.046 1.00 0.00 C ATOM 223 OE1 GLU A 16 25.500 -12.687 0.563 1.00 0.00 O ATOM 224 OE2 GLU A 16 26.759 -12.894 -1.220 1.00 0.00 O ATOM 0 H GLU A 16 28.716 -13.414 4.076 1.00 0.00 H new ATOM 0 HA GLU A 16 30.176 -11.782 2.248 1.00 0.00 H new ATOM 0 HB2 GLU A 16 28.763 -13.514 1.421 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.414 -13.010 2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.360 -10.851 1.051 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.512 -11.606 -0.034 1.00 0.00 H new ATOM 231 N LEU A 17 27.607 -10.454 3.843 1.00 0.00 N ATOM 232 CA LEU A 17 27.048 -9.199 4.312 1.00 0.00 C ATOM 233 C LEU A 17 28.106 -8.417 5.075 1.00 0.00 C ATOM 234 O LEU A 17 28.242 -7.217 4.897 1.00 0.00 O ATOM 235 CB LEU A 17 25.818 -9.452 5.199 1.00 0.00 C ATOM 236 CG LEU A 17 25.876 -8.868 6.616 1.00 0.00 C ATOM 237 CD1 LEU A 17 24.663 -7.986 6.877 1.00 0.00 C ATOM 238 CD2 LEU A 17 25.961 -9.984 7.651 1.00 0.00 C ATOM 0 H LEU A 17 27.108 -11.282 4.168 1.00 0.00 H new ATOM 0 HA LEU A 17 26.728 -8.612 3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.942 -9.044 4.695 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.667 -10.529 5.278 1.00 0.00 H new ATOM 0 HG LEU A 17 26.773 -8.254 6.701 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.719 -7.579 7.887 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.646 -7.168 6.157 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.754 -8.578 6.775 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.001 -9.551 8.650 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.083 -10.625 7.568 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.860 -10.575 7.475 1.00 0.00 H new ATOM 250 N ASN A 18 28.873 -9.125 5.901 1.00 0.00 N ATOM 251 CA ASN A 18 29.910 -8.499 6.714 1.00 0.00 C ATOM 252 C ASN A 18 31.022 -7.939 5.835 1.00 0.00 C ATOM 253 O ASN A 18 31.527 -6.840 6.080 1.00 0.00 O ATOM 254 CB ASN A 18 30.494 -9.506 7.710 1.00 0.00 C ATOM 255 CG ASN A 18 31.143 -8.826 8.899 1.00 0.00 C ATOM 256 OD1 ASN A 18 30.479 -8.505 9.885 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.448 -8.602 8.817 1.00 0.00 N ATOM 0 H ASN A 18 28.795 -10.134 6.024 1.00 0.00 H new ATOM 0 HA ASN A 18 29.453 -7.678 7.267 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.702 -10.169 8.060 1.00 0.00 H new ATOM 0 HB3 ASN A 18 31.231 -10.129 7.204 1.00 0.00 H new ATOM 0 HD21 ASN A 18 32.937 -8.148 9.589 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.962 -8.883 7.982 1.00 0.00 H new ATOM 264 N ARG A 19 31.388 -8.697 4.805 1.00 0.00 N ATOM 265 CA ARG A 19 32.426 -8.268 3.875 1.00 0.00 C ATOM 266 C ARG A 19 32.024 -6.971 3.189 1.00 0.00 C ATOM 267 O ARG A 19 32.722 -5.955 3.283 1.00 0.00 O ATOM 268 CB ARG A 19 32.686 -9.347 2.826 1.00 0.00 C ATOM 269 CG ARG A 19 34.026 -10.044 3.002 1.00 0.00 C ATOM 270 CD ARG A 19 34.802 -10.139 1.694 1.00 0.00 C ATOM 271 NE ARG A 19 34.669 -8.933 0.874 1.00 0.00 N ATOM 272 CZ ARG A 19 35.433 -7.849 1.000 1.00 0.00 C ATOM 273 NH1 ARG A 19 36.418 -7.807 1.895 1.00 0.00 N ATOM 274 NH2 ARG A 19 35.222 -6.809 0.208 1.00 0.00 N ATOM 0 H ARG A 19 30.982 -9.609 4.594 1.00 0.00 H new ATOM 0 HA ARG A 19 33.341 -8.100 4.443 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.889 -10.089 2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.645 -8.897 1.834 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.621 -9.503 3.737 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.863 -11.046 3.399 1.00 0.00 H new ATOM 0 HD2 ARG A 19 35.856 -10.312 1.912 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.449 -11.000 1.127 1.00 0.00 H new ATOM 0 HE ARG A 19 33.942 -8.922 0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 19 36.596 -8.612 2.496 1.00 0.00 H new ATOM 0 HH12 ARG A 19 36.995 -6.970 1.980 1.00 0.00 H new ATOM 0 HH21 ARG A 19 34.480 -6.842 -0.491 1.00 0.00 H new ATOM 0 HH22 ARG A 19 35.802 -5.974 0.297 1.00 0.00 H new ATOM 288 N TYR A 20 30.880 -7.009 2.520 1.00 0.00 N ATOM 289 CA TYR A 20 30.364 -5.845 1.818 1.00 0.00 C ATOM 290 C TYR A 20 30.116 -4.703 2.803 1.00 0.00 C ATOM 291 O TYR A 20 30.366 -3.547 2.493 1.00 0.00 O ATOM 292 CB TYR A 20 29.079 -6.214 1.057 1.00 0.00 C ATOM 293 CG TYR A 20 27.873 -5.365 1.402 1.00 0.00 C ATOM 294 CD1 TYR A 20 27.641 -4.159 0.751 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.971 -5.768 2.381 1.00 0.00 C ATOM 296 CE1 TYR A 20 26.544 -3.381 1.062 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.869 -4.996 2.698 1.00 0.00 C ATOM 298 CZ TYR A 20 25.659 -3.804 2.037 1.00 0.00 C ATOM 299 OH TYR A 20 24.555 -3.044 2.347 1.00 0.00 O ATOM 0 H TYR A 20 30.290 -7.838 2.449 1.00 0.00 H new ATOM 0 HA TYR A 20 31.103 -5.508 1.091 1.00 0.00 H new ATOM 0 HB2 TYR A 20 29.270 -6.132 -0.013 1.00 0.00 H new ATOM 0 HB3 TYR A 20 28.841 -7.258 1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 20 28.330 -3.825 -0.011 1.00 0.00 H new ATOM 0 HD2 TYR A 20 27.134 -6.700 2.902 1.00 0.00 H new ATOM 0 HE1 TYR A 20 26.378 -2.447 0.547 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.176 -5.324 3.459 1.00 0.00 H new ATOM 0 HH TYR A 20 24.040 -3.488 3.052 1.00 0.00 H new ATOM 309 N TYR A 21 29.644 -5.055 3.995 1.00 0.00 N ATOM 310 CA TYR A 21 29.323 -4.085 5.038 1.00 0.00 C ATOM 311 C TYR A 21 30.488 -3.152 5.317 1.00 0.00 C ATOM 312 O TYR A 21 30.391 -1.936 5.131 1.00 0.00 O ATOM 313 CB TYR A 21 28.968 -4.822 6.326 1.00 0.00 C ATOM 314 CG TYR A 21 27.895 -4.153 7.142 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.553 -4.363 6.861 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.225 -3.322 8.200 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.566 -3.762 7.615 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.250 -2.713 8.960 1.00 0.00 C ATOM 319 CZ TYR A 21 25.916 -2.936 8.664 1.00 0.00 C ATOM 320 OH TYR A 21 24.931 -2.339 9.425 1.00 0.00 O ATOM 0 H TYR A 21 29.473 -6.023 4.266 1.00 0.00 H new ATOM 0 HA TYR A 21 28.480 -3.490 4.688 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.643 -5.832 6.076 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.866 -4.918 6.936 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.276 -5.007 6.039 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.265 -3.148 8.433 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.525 -3.937 7.386 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.524 -2.067 9.780 1.00 0.00 H new ATOM 0 HH TYR A 21 25.345 -1.790 10.124 1.00 0.00 H new ATOM 330 N ALA A 22 31.588 -3.728 5.769 1.00 0.00 N ATOM 331 CA ALA A 22 32.734 -2.942 6.186 1.00 0.00 C ATOM 332 C ALA A 22 33.432 -2.290 4.995 1.00 0.00 C ATOM 333 O ALA A 22 33.948 -1.174 5.106 1.00 0.00 O ATOM 334 CB ALA A 22 33.692 -3.804 6.986 1.00 0.00 C ATOM 0 H ALA A 22 31.711 -4.737 5.856 1.00 0.00 H new ATOM 0 HA ALA A 22 32.380 -2.133 6.826 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.549 -3.205 7.295 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.183 -4.191 7.869 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.034 -4.636 6.370 1.00 0.00 H new ATOM 340 N SER A 23 33.431 -2.972 3.855 1.00 0.00 N ATOM 341 CA SER A 23 34.059 -2.435 2.655 1.00 0.00 C ATOM 342 C SER A 23 33.257 -1.259 2.088 1.00 0.00 C ATOM 343 O SER A 23 33.829 -0.251 1.672 1.00 0.00 O ATOM 344 CB SER A 23 34.214 -3.534 1.605 1.00 0.00 C ATOM 345 OG SER A 23 35.117 -4.531 2.055 1.00 0.00 O ATOM 0 H SER A 23 33.005 -3.891 3.737 1.00 0.00 H new ATOM 0 HA SER A 23 35.047 -2.064 2.926 1.00 0.00 H new ATOM 0 HB2 SER A 23 33.243 -3.983 1.395 1.00 0.00 H new ATOM 0 HB3 SER A 23 34.575 -3.104 0.671 1.00 0.00 H new ATOM 0 HG SER A 23 34.624 -5.221 2.546 1.00 0.00 H new ATOM 351 N LEU A 24 31.934 -1.381 2.096 1.00 0.00 N ATOM 352 CA LEU A 24 31.061 -0.332 1.608 1.00 0.00 C ATOM 353 C LEU A 24 31.061 0.825 2.585 1.00 0.00 C ATOM 354 O LEU A 24 30.993 1.973 2.186 1.00 0.00 O ATOM 355 CB LEU A 24 29.635 -0.864 1.401 1.00 0.00 C ATOM 356 CG LEU A 24 28.516 0.170 1.541 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.817 0.388 0.210 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.520 -0.261 2.610 1.00 0.00 C ATOM 0 H LEU A 24 31.444 -2.207 2.440 1.00 0.00 H new ATOM 0 HA LEU A 24 31.432 0.016 0.644 1.00 0.00 H new ATOM 0 HB2 LEU A 24 29.573 -1.308 0.407 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.457 -1.664 2.119 1.00 0.00 H new ATOM 0 HG LEU A 24 28.960 1.116 1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 24 27.025 1.127 0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.538 0.746 -0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 24 27.386 -0.553 -0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.732 0.487 2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.082 -1.220 2.334 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.033 -0.358 3.567 1.00 0.00 H new ATOM 370 N ARG A 25 31.152 0.519 3.871 1.00 0.00 N ATOM 371 CA ARG A 25 31.262 1.564 4.881 1.00 0.00 C ATOM 372 C ARG A 25 32.546 2.358 4.667 1.00 0.00 C ATOM 373 O ARG A 25 32.562 3.576 4.806 1.00 0.00 O ATOM 374 CB ARG A 25 31.233 0.975 6.292 1.00 0.00 C ATOM 375 CG ARG A 25 30.062 1.469 7.132 1.00 0.00 C ATOM 376 CD ARG A 25 28.733 0.979 6.579 1.00 0.00 C ATOM 377 NE ARG A 25 27.654 1.948 6.782 1.00 0.00 N ATOM 378 CZ ARG A 25 26.877 1.986 7.865 1.00 0.00 C ATOM 379 NH1 ARG A 25 27.081 1.141 8.868 1.00 0.00 N ATOM 380 NH2 ARG A 25 25.903 2.880 7.942 1.00 0.00 N ATOM 0 H ARG A 25 31.152 -0.433 4.238 1.00 0.00 H new ATOM 0 HA ARG A 25 30.405 2.230 4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.187 -0.112 6.223 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.165 1.223 6.800 1.00 0.00 H new ATOM 0 HG2 ARG A 25 30.179 1.124 8.159 1.00 0.00 H new ATOM 0 HG3 ARG A 25 30.066 2.559 7.159 1.00 0.00 H new ATOM 0 HD2 ARG A 25 28.839 0.775 5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 25 28.467 0.037 7.059 1.00 0.00 H new ATOM 0 HE ARG A 25 27.486 2.637 6.049 1.00 0.00 H new ATOM 0 HH11 ARG A 25 27.836 0.457 8.813 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.483 1.175 9.694 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.750 3.535 7.175 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.306 2.913 8.768 1.00 0.00 H new ATOM 394 N HIS A 26 33.612 1.657 4.298 1.00 0.00 N ATOM 395 CA HIS A 26 34.891 2.291 4.015 1.00 0.00 C ATOM 396 C HIS A 26 34.781 3.159 2.772 1.00 0.00 C ATOM 397 O HIS A 26 35.028 4.366 2.811 1.00 0.00 O ATOM 398 CB HIS A 26 35.966 1.224 3.796 1.00 0.00 C ATOM 399 CG HIS A 26 36.801 0.942 5.002 1.00 0.00 C ATOM 400 ND1 HIS A 26 36.876 -0.302 5.592 1.00 0.00 N ATOM 401 CD2 HIS A 26 37.607 1.749 5.729 1.00 0.00 C ATOM 402 CE1 HIS A 26 37.690 -0.245 6.627 1.00 0.00 C ATOM 403 NE2 HIS A 26 38.147 0.987 6.733 1.00 0.00 N ATOM 0 H HIS A 26 33.614 0.643 4.188 1.00 0.00 H new ATOM 0 HA HIS A 26 35.167 2.914 4.865 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.485 0.300 3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.618 1.542 2.982 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.791 2.798 5.552 1.00 0.00 H new ATOM 0 HE1 HIS A 26 37.940 -1.069 7.279 1.00 0.00 H new ATOM 0 HE2 HIS A 26 38.797 1.319 7.446 1.00 0.00 H new ATOM 412 N TYR A 27 34.379 2.526 1.676 1.00 0.00 N ATOM 413 CA TYR A 27 34.273 3.188 0.383 1.00 0.00 C ATOM 414 C TYR A 27 33.273 4.337 0.436 1.00 0.00 C ATOM 415 O TYR A 27 33.588 5.459 0.035 1.00 0.00 O ATOM 416 CB TYR A 27 33.875 2.158 -0.685 1.00 0.00 C ATOM 417 CG TYR A 27 33.339 2.730 -1.987 1.00 0.00 C ATOM 418 CD1 TYR A 27 33.929 3.827 -2.607 1.00 0.00 C ATOM 419 CD2 TYR A 27 32.243 2.144 -2.603 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.437 4.321 -3.804 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.748 2.627 -3.796 1.00 0.00 C ATOM 422 CZ TYR A 27 32.346 3.715 -4.393 1.00 0.00 C ATOM 423 OH TYR A 27 31.852 4.195 -5.586 1.00 0.00 O ATOM 0 H TYR A 27 34.118 1.540 1.660 1.00 0.00 H new ATOM 0 HA TYR A 27 35.241 3.615 0.122 1.00 0.00 H new ATOM 0 HB2 TYR A 27 34.746 1.542 -0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 27 33.119 1.497 -0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 27 34.784 4.301 -2.148 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.768 1.292 -2.139 1.00 0.00 H new ATOM 0 HE1 TYR A 27 33.904 5.174 -4.273 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.895 2.154 -4.260 1.00 0.00 H new ATOM 0 HH TYR A 27 31.083 3.654 -5.863 1.00 0.00 H new