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 85:sc= 1.28 USER MOD Single : A 26 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.018) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.742 -13.185 6.041 1.00 0.00 N ATOM 202 CA GLU A 15 30.087 -12.678 5.772 1.00 0.00 C ATOM 203 C GLU A 15 30.133 -11.943 4.441 1.00 0.00 C ATOM 204 O GLU A 15 30.943 -11.039 4.246 1.00 0.00 O ATOM 205 CB GLU A 15 31.121 -13.809 5.782 1.00 0.00 C ATOM 206 CG GLU A 15 30.589 -15.131 6.307 1.00 0.00 C ATOM 207 CD GLU A 15 29.921 -15.948 5.225 1.00 0.00 C ATOM 208 OE1 GLU A 15 28.733 -15.703 4.941 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.580 -16.834 4.651 1.00 0.00 O ATOM 0 HA GLU A 15 30.337 -11.978 6.569 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.492 -13.956 4.768 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.971 -13.504 6.392 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.409 -15.705 6.739 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.876 -14.941 7.109 1.00 0.00 H new ATOM 216 N GLU A 16 29.246 -12.322 3.534 1.00 0.00 N ATOM 217 CA GLU A 16 29.155 -11.674 2.235 1.00 0.00 C ATOM 218 C GLU A 16 28.480 -10.318 2.395 1.00 0.00 C ATOM 219 O GLU A 16 28.899 -9.323 1.792 1.00 0.00 O ATOM 220 CB GLU A 16 28.381 -12.552 1.251 1.00 0.00 C ATOM 221 CG GLU A 16 29.089 -13.861 0.931 1.00 0.00 C ATOM 222 CD GLU A 16 28.491 -14.579 -0.257 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.619 -14.071 -1.391 1.00 0.00 O ATOM 224 OE2 GLU A 16 27.891 -15.657 -0.067 1.00 0.00 O ATOM 0 H GLU A 16 28.576 -13.078 3.675 1.00 0.00 H new ATOM 0 HA GLU A 16 30.158 -11.528 1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.397 -12.771 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 16 28.222 -11.997 0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 16 30.142 -13.660 0.735 1.00 0.00 H new ATOM 0 HG3 GLU A 16 29.046 -14.514 1.803 1.00 0.00 H new ATOM 231 N LEU A 17 27.448 -10.283 3.230 1.00 0.00 N ATOM 232 CA LEU A 17 26.817 -9.031 3.608 1.00 0.00 C ATOM 233 C LEU A 17 27.827 -8.158 4.333 1.00 0.00 C ATOM 234 O LEU A 17 27.935 -6.971 4.064 1.00 0.00 O ATOM 235 CB LEU A 17 25.603 -9.285 4.506 1.00 0.00 C ATOM 236 CG LEU A 17 24.365 -8.456 4.169 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.134 -9.343 4.091 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.165 -7.354 5.199 1.00 0.00 C ATOM 0 H LEU A 17 27.032 -11.111 3.657 1.00 0.00 H new ATOM 0 HA LEU A 17 26.473 -8.523 2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 17 25.341 -10.341 4.447 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.886 -9.084 5.539 1.00 0.00 H new ATOM 0 HG LEU A 17 24.516 -7.993 3.194 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.262 -8.735 3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.277 -10.096 3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.979 -9.835 5.051 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.279 -6.773 4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.036 -7.798 6.186 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.037 -6.700 5.206 1.00 0.00 H new ATOM 250 N ASN A 18 28.582 -8.773 5.239 1.00 0.00 N ATOM 251 CA ASN A 18 29.624 -8.074 5.989 1.00 0.00 C ATOM 252 C ASN A 18 30.697 -7.533 5.049 1.00 0.00 C ATOM 253 O ASN A 18 31.222 -6.434 5.256 1.00 0.00 O ATOM 254 CB ASN A 18 30.248 -9.013 7.035 1.00 0.00 C ATOM 255 CG ASN A 18 31.715 -8.720 7.301 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.602 -9.406 6.795 1.00 0.00 O ATOM 257 ND2 ASN A 18 31.984 -7.703 8.105 1.00 0.00 N ATOM 0 H ASN A 18 28.491 -9.762 5.474 1.00 0.00 H new ATOM 0 HA ASN A 18 29.168 -7.229 6.506 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.692 -8.928 7.969 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.145 -10.044 6.696 1.00 0.00 H new ATOM 0 HD21 ASN A 18 32.952 -7.467 8.322 1.00 0.00 H new ATOM 0 HD22 ASN A 18 31.223 -7.156 8.507 1.00 0.00 H new ATOM 264 N ARG A 19 31.015 -8.299 4.013 1.00 0.00 N ATOM 265 CA ARG A 19 31.993 -7.872 3.021 1.00 0.00 C ATOM 266 C ARG A 19 31.559 -6.568 2.362 1.00 0.00 C ATOM 267 O ARG A 19 32.273 -5.564 2.420 1.00 0.00 O ATOM 268 CB ARG A 19 32.183 -8.951 1.957 1.00 0.00 C ATOM 269 CG ARG A 19 33.358 -9.874 2.230 1.00 0.00 C ATOM 270 CD ARG A 19 34.557 -9.527 1.359 1.00 0.00 C ATOM 271 NE ARG A 19 35.376 -10.700 1.061 1.00 0.00 N ATOM 272 CZ ARG A 19 36.479 -11.033 1.730 1.00 0.00 C ATOM 273 NH1 ARG A 19 36.907 -10.280 2.736 1.00 0.00 N ATOM 274 NH2 ARG A 19 37.158 -12.119 1.392 1.00 0.00 N ATOM 0 H ARG A 19 30.610 -9.219 3.838 1.00 0.00 H new ATOM 0 HA ARG A 19 32.942 -7.708 3.532 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.272 -9.546 1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.325 -8.473 0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.639 -9.805 3.281 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.061 -10.906 2.046 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.211 -9.081 0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 19 35.167 -8.778 1.864 1.00 0.00 H new ATOM 0 HE ARG A 19 35.084 -11.303 0.291 1.00 0.00 H new ATOM 0 HH11 ARG A 19 36.391 -9.441 3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 19 37.752 -10.540 3.244 1.00 0.00 H new ATOM 0 HH21 ARG A 19 36.837 -12.701 0.619 1.00 0.00 H new ATOM 0 HH22 ARG A 19 38.002 -12.373 1.905 1.00 0.00 H new ATOM 288 N TYR A 20 30.372 -6.586 1.758 1.00 0.00 N ATOM 289 CA TYR A 20 29.826 -5.407 1.092 1.00 0.00 C ATOM 290 C TYR A 20 29.567 -4.298 2.111 1.00 0.00 C ATOM 291 O TYR A 20 29.690 -3.110 1.805 1.00 0.00 O ATOM 292 CB TYR A 20 28.546 -5.798 0.322 1.00 0.00 C ATOM 293 CG TYR A 20 27.296 -5.005 0.652 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.540 -5.287 1.787 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.858 -3.991 -0.187 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.392 -4.579 2.074 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.709 -3.275 0.093 1.00 0.00 C ATOM 298 CZ TYR A 20 24.981 -3.574 1.224 1.00 0.00 C ATOM 299 OH TYR A 20 23.833 -2.866 1.504 1.00 0.00 O ATOM 0 H TYR A 20 29.769 -7.408 1.717 1.00 0.00 H new ATOM 0 HA TYR A 20 30.547 -5.020 0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.744 -5.697 -0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 20 28.342 -6.852 0.510 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.858 -6.074 2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 20 27.425 -3.756 -1.076 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.818 -4.810 2.959 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.384 -2.487 -0.570 1.00 0.00 H new ATOM 0 HH TYR A 20 23.685 -2.193 0.807 1.00 0.00 H new ATOM 309 N TYR A 21 29.240 -4.714 3.327 1.00 0.00 N ATOM 310 CA TYR A 21 28.992 -3.810 4.443 1.00 0.00 C ATOM 311 C TYR A 21 30.189 -2.905 4.701 1.00 0.00 C ATOM 312 O TYR A 21 30.124 -1.694 4.495 1.00 0.00 O ATOM 313 CB TYR A 21 28.704 -4.630 5.702 1.00 0.00 C ATOM 314 CG TYR A 21 27.680 -4.030 6.628 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.326 -4.094 6.335 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.070 -3.416 7.803 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.387 -3.556 7.192 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.143 -2.879 8.667 1.00 0.00 C ATOM 319 CZ TYR A 21 25.800 -2.950 8.362 1.00 0.00 C ATOM 320 OH TYR A 21 24.871 -2.415 9.226 1.00 0.00 O ATOM 0 H TYR A 21 29.138 -5.700 3.569 1.00 0.00 H new ATOM 0 HA TYR A 21 28.136 -3.184 4.190 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.365 -5.622 5.403 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.636 -4.764 6.252 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.001 -4.572 5.423 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.120 -3.357 8.047 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.336 -3.609 6.949 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.466 -2.403 9.581 1.00 0.00 H new ATOM 0 HH TYR A 21 25.330 -2.028 10.001 1.00 0.00 H new ATOM 330 N ALA A 22 31.284 -3.508 5.135 1.00 0.00 N ATOM 331 CA ALA A 22 32.465 -2.756 5.522 1.00 0.00 C ATOM 332 C ALA A 22 33.116 -2.091 4.315 1.00 0.00 C ATOM 333 O ALA A 22 33.736 -1.032 4.439 1.00 0.00 O ATOM 334 CB ALA A 22 33.446 -3.665 6.238 1.00 0.00 C ATOM 0 H ALA A 22 31.379 -4.519 5.228 1.00 0.00 H new ATOM 0 HA ALA A 22 32.161 -1.963 6.205 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.329 -3.094 6.525 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.975 -4.078 7.130 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.740 -4.478 5.574 1.00 0.00 H new ATOM 340 N SER A 23 32.961 -2.702 3.147 1.00 0.00 N ATOM 341 CA SER A 23 33.497 -2.134 1.918 1.00 0.00 C ATOM 342 C SER A 23 32.819 -0.805 1.591 1.00 0.00 C ATOM 343 O SER A 23 33.482 0.154 1.214 1.00 0.00 O ATOM 344 CB SER A 23 33.334 -3.113 0.754 1.00 0.00 C ATOM 345 OG SER A 23 34.118 -4.277 0.964 1.00 0.00 O ATOM 0 H SER A 23 32.470 -3.588 3.026 1.00 0.00 H new ATOM 0 HA SER A 23 34.560 -1.949 2.070 1.00 0.00 H new ATOM 0 HB2 SER A 23 32.285 -3.389 0.649 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.632 -2.631 -0.177 1.00 0.00 H new ATOM 0 HG SER A 23 33.619 -4.912 1.518 1.00 0.00 H new ATOM 351 N LEU A 24 31.501 -0.746 1.772 1.00 0.00 N ATOM 352 CA LEU A 24 30.729 0.442 1.460 1.00 0.00 C ATOM 353 C LEU A 24 30.817 1.426 2.618 1.00 0.00 C ATOM 354 O LEU A 24 30.674 2.633 2.437 1.00 0.00 O ATOM 355 CB LEU A 24 29.269 0.056 1.176 1.00 0.00 C ATOM 356 CG LEU A 24 28.200 0.940 1.824 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.280 1.530 0.763 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.400 0.141 2.842 1.00 0.00 C ATOM 0 H LEU A 24 30.946 -1.520 2.138 1.00 0.00 H new ATOM 0 HA LEU A 24 31.135 0.920 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 24 29.115 0.067 0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.114 -0.970 1.510 1.00 0.00 H new ATOM 0 HG LEU A 24 28.696 1.761 2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.527 2.155 1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.865 2.134 0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.789 0.724 0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.644 0.782 3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.914 -0.698 2.345 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.069 -0.234 3.617 1.00 0.00 H new ATOM 370 N ARG A 25 31.056 0.895 3.812 1.00 0.00 N ATOM 371 CA ARG A 25 31.238 1.727 4.987 1.00 0.00 C ATOM 372 C ARG A 25 32.501 2.559 4.849 1.00 0.00 C ATOM 373 O ARG A 25 32.448 3.781 4.915 1.00 0.00 O ATOM 374 CB ARG A 25 31.296 0.877 6.256 1.00 0.00 C ATOM 375 CG ARG A 25 30.117 1.119 7.186 1.00 0.00 C ATOM 376 CD ARG A 25 28.861 0.429 6.680 1.00 0.00 C ATOM 377 NE ARG A 25 27.812 1.383 6.310 1.00 0.00 N ATOM 378 CZ ARG A 25 26.614 1.433 6.896 1.00 0.00 C ATOM 379 NH1 ARG A 25 26.368 0.686 7.966 1.00 0.00 N ATOM 380 NH2 ARG A 25 25.679 2.261 6.436 1.00 0.00 N ATOM 0 H ARG A 25 31.127 -0.107 3.988 1.00 0.00 H new ATOM 0 HA ARG A 25 30.382 2.396 5.068 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.324 -0.177 5.980 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.222 1.092 6.789 1.00 0.00 H new ATOM 0 HG2 ARG A 25 30.358 0.753 8.184 1.00 0.00 H new ATOM 0 HG3 ARG A 25 29.935 2.190 7.274 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.111 -0.186 5.816 1.00 0.00 H new ATOM 0 HD3 ARG A 25 28.483 -0.243 7.451 1.00 0.00 H new ATOM 0 HE ARG A 25 28.009 2.047 5.561 1.00 0.00 H new ATOM 0 HH11 ARG A 25 27.094 0.075 8.339 1.00 0.00 H new ATOM 0 HH12 ARG A 25 25.453 0.723 8.415 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.877 2.859 5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 25 24.764 2.297 6.886 1.00 0.00 H new ATOM 394 N HIS A 26 33.632 1.899 4.622 1.00 0.00 N ATOM 395 CA HIS A 26 34.892 2.611 4.459 1.00 0.00 C ATOM 396 C HIS A 26 34.906 3.374 3.139 1.00 0.00 C ATOM 397 O HIS A 26 35.548 4.416 3.029 1.00 0.00 O ATOM 398 CB HIS A 26 36.087 1.661 4.537 1.00 0.00 C ATOM 399 CG HIS A 26 37.212 2.210 5.363 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.112 1.422 6.051 1.00 0.00 N ATOM 401 CD2 HIS A 26 37.569 3.492 5.623 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.969 2.195 6.696 1.00 0.00 C ATOM 403 NE2 HIS A 26 38.660 3.453 6.452 1.00 0.00 N ATOM 0 H HIS A 26 33.701 0.884 4.548 1.00 0.00 H new ATOM 0 HA HIS A 26 34.979 3.323 5.280 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.763 0.710 4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.449 1.456 3.529 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.083 4.380 5.246 1.00 0.00 H new ATOM 0 HE1 HIS A 26 39.784 1.854 7.317 1.00 0.00 H new ATOM 0 HE2 HIS A 26 39.153 4.266 6.821 1.00 0.00 H new ATOM 412 N TYR A 27 34.190 2.850 2.146 1.00 0.00 N ATOM 413 CA TYR A 27 34.001 3.546 0.878 1.00 0.00 C ATOM 414 C TYR A 27 33.349 4.895 1.121 1.00 0.00 C ATOM 415 O TYR A 27 33.947 5.945 0.875 1.00 0.00 O ATOM 416 CB TYR A 27 33.110 2.721 -0.049 1.00 0.00 C ATOM 417 CG TYR A 27 33.476 2.803 -1.511 1.00 0.00 C ATOM 418 CD1 TYR A 27 34.756 2.507 -1.947 1.00 0.00 C ATOM 419 CD2 TYR A 27 32.529 3.167 -2.456 1.00 0.00 C ATOM 420 CE1 TYR A 27 35.082 2.568 -3.286 1.00 0.00 C ATOM 421 CE2 TYR A 27 32.846 3.232 -3.796 1.00 0.00 C ATOM 422 CZ TYR A 27 34.126 2.931 -4.207 1.00 0.00 C ATOM 423 OH TYR A 27 34.456 2.989 -5.544 1.00 0.00 O ATOM 0 H TYR A 27 33.730 1.941 2.197 1.00 0.00 H new ATOM 0 HA TYR A 27 34.976 3.688 0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.150 1.678 0.264 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.078 3.051 0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 27 35.511 2.224 -1.228 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.525 3.404 -2.137 1.00 0.00 H new ATOM 0 HE1 TYR A 27 36.085 2.332 -3.611 1.00 0.00 H new ATOM 0 HE2 TYR A 27 32.096 3.517 -4.519 1.00 0.00 H new ATOM 0 HH TYR A 27 33.670 3.260 -6.063 1.00 0.00 H new