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 102:sc= 1.21 USER MOD Single : A 26 HIS : no HD1:sc= -0.163 X(o=-0.16,f=-0.019) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.379 -13.169 6.048 1.00 0.00 N ATOM 202 CA GLU A 15 29.500 -12.920 5.146 1.00 0.00 C ATOM 203 C GLU A 15 29.137 -11.883 4.088 1.00 0.00 C ATOM 204 O GLU A 15 29.866 -10.921 3.883 1.00 0.00 O ATOM 205 CB GLU A 15 29.945 -14.220 4.470 1.00 0.00 C ATOM 206 CG GLU A 15 31.371 -14.627 4.812 1.00 0.00 C ATOM 207 CD GLU A 15 32.382 -14.179 3.771 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.679 -12.969 3.705 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.889 -15.039 3.013 1.00 0.00 O ATOM 0 HA GLU A 15 30.324 -12.529 5.742 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.267 -15.022 4.762 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.858 -14.106 3.389 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.642 -14.204 5.779 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.419 -15.711 4.914 1.00 0.00 H new ATOM 216 N GLU A 16 27.998 -12.078 3.447 1.00 0.00 N ATOM 217 CA GLU A 16 27.547 -11.218 2.361 1.00 0.00 C ATOM 218 C GLU A 16 27.284 -9.802 2.853 1.00 0.00 C ATOM 219 O GLU A 16 27.652 -8.829 2.186 1.00 0.00 O ATOM 220 CB GLU A 16 26.279 -11.785 1.723 1.00 0.00 C ATOM 221 CG GLU A 16 26.455 -13.184 1.156 1.00 0.00 C ATOM 222 CD GLU A 16 25.997 -14.262 2.116 1.00 0.00 C ATOM 223 OE1 GLU A 16 26.583 -14.378 3.210 1.00 0.00 O ATOM 224 OE2 GLU A 16 25.044 -14.994 1.783 1.00 0.00 O ATOM 0 H GLU A 16 27.355 -12.840 3.664 1.00 0.00 H new ATOM 0 HA GLU A 16 28.341 -11.183 1.615 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.484 -11.802 2.468 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.954 -11.117 0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 16 25.894 -13.268 0.226 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.505 -13.343 0.910 1.00 0.00 H new ATOM 231 N LEU A 17 26.645 -9.685 4.012 1.00 0.00 N ATOM 232 CA LEU A 17 26.408 -8.379 4.598 1.00 0.00 C ATOM 233 C LEU A 17 27.740 -7.755 4.966 1.00 0.00 C ATOM 234 O LEU A 17 27.959 -6.580 4.723 1.00 0.00 O ATOM 235 CB LEU A 17 25.463 -8.454 5.814 1.00 0.00 C ATOM 236 CG LEU A 17 26.125 -8.412 7.196 1.00 0.00 C ATOM 237 CD1 LEU A 17 26.010 -7.022 7.804 1.00 0.00 C ATOM 238 CD2 LEU A 17 25.493 -9.439 8.119 1.00 0.00 C ATOM 0 H LEU A 17 26.287 -10.470 4.556 1.00 0.00 H new ATOM 0 HA LEU A 17 25.906 -7.750 3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.756 -7.627 5.749 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.884 -9.375 5.740 1.00 0.00 H new ATOM 0 HG LEU A 17 27.181 -8.652 7.075 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.486 -7.013 8.785 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.504 -6.299 7.155 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.958 -6.757 7.909 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.975 -9.396 9.096 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.430 -9.224 8.229 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.620 -10.435 7.696 1.00 0.00 H new ATOM 250 N ASN A 18 28.644 -8.571 5.508 1.00 0.00 N ATOM 251 CA ASN A 18 29.990 -8.119 5.853 1.00 0.00 C ATOM 252 C ASN A 18 30.723 -7.629 4.607 1.00 0.00 C ATOM 253 O ASN A 18 31.423 -6.613 4.648 1.00 0.00 O ATOM 254 CB ASN A 18 30.772 -9.257 6.525 1.00 0.00 C ATOM 255 CG ASN A 18 32.279 -9.087 6.439 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.856 -8.215 7.086 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.928 -9.930 5.648 1.00 0.00 N ATOM 0 H ASN A 18 28.466 -9.553 5.718 1.00 0.00 H new ATOM 0 HA ASN A 18 29.912 -7.288 6.554 1.00 0.00 H new ATOM 0 HB2 ASN A 18 30.480 -9.319 7.573 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.494 -10.203 6.060 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.942 -9.869 5.560 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.413 -10.640 5.127 1.00 0.00 H new ATOM 264 N ARG A 19 30.545 -8.346 3.494 1.00 0.00 N ATOM 265 CA ARG A 19 31.146 -7.944 2.222 1.00 0.00 C ATOM 266 C ARG A 19 30.732 -6.525 1.867 1.00 0.00 C ATOM 267 O ARG A 19 31.554 -5.607 1.829 1.00 0.00 O ATOM 268 CB ARG A 19 30.713 -8.868 1.081 1.00 0.00 C ATOM 269 CG ARG A 19 31.073 -10.329 1.280 1.00 0.00 C ATOM 270 CD ARG A 19 32.560 -10.587 1.095 1.00 0.00 C ATOM 271 NE ARG A 19 32.869 -12.008 1.241 1.00 0.00 N ATOM 272 CZ ARG A 19 33.179 -12.815 0.229 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.350 -12.323 -0.995 1.00 0.00 N ATOM 274 NH2 ARG A 19 33.336 -14.114 0.442 1.00 0.00 N ATOM 0 H ARG A 19 29.993 -9.202 3.449 1.00 0.00 H new ATOM 0 HA ARG A 19 32.227 -8.006 2.345 1.00 0.00 H new ATOM 0 HB2 ARG A 19 29.633 -8.787 0.955 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.169 -8.518 0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 19 30.774 -10.642 2.280 1.00 0.00 H new ATOM 0 HG3 ARG A 19 30.510 -10.939 0.574 1.00 0.00 H new ATOM 0 HD2 ARG A 19 32.872 -10.243 0.109 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.126 -10.011 1.827 1.00 0.00 H new ATOM 0 HE ARG A 19 32.846 -12.407 2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 19 33.244 -11.322 -1.162 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.588 -12.946 -1.767 1.00 0.00 H new ATOM 0 HH21 ARG A 19 33.219 -14.495 1.381 1.00 0.00 H new ATOM 0 HH22 ARG A 19 33.574 -14.733 -0.333 1.00 0.00 H new ATOM 288 N TYR A 20 29.440 -6.360 1.630 1.00 0.00 N ATOM 289 CA TYR A 20 28.883 -5.086 1.218 1.00 0.00 C ATOM 290 C TYR A 20 29.136 -4.016 2.279 1.00 0.00 C ATOM 291 O TYR A 20 29.467 -2.877 1.959 1.00 0.00 O ATOM 292 CB TYR A 20 27.381 -5.263 0.944 1.00 0.00 C ATOM 293 CG TYR A 20 26.520 -4.076 1.314 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.339 -3.028 0.426 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.887 -4.012 2.551 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.552 -1.943 0.755 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.096 -2.930 2.890 1.00 0.00 C ATOM 298 CZ TYR A 20 24.932 -1.897 1.987 1.00 0.00 C ATOM 299 OH TYR A 20 24.144 -0.818 2.316 1.00 0.00 O ATOM 0 H TYR A 20 28.750 -7.106 1.718 1.00 0.00 H new ATOM 0 HA TYR A 20 29.372 -4.751 0.303 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.243 -5.477 -0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.027 -6.135 1.494 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.822 -3.061 -0.540 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.015 -4.819 3.257 1.00 0.00 H new ATOM 0 HE1 TYR A 20 25.422 -1.134 0.052 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.610 -2.892 3.854 1.00 0.00 H new ATOM 0 HH TYR A 20 23.780 -0.941 3.218 1.00 0.00 H new ATOM 309 N TYR A 21 29.008 -4.410 3.540 1.00 0.00 N ATOM 310 CA TYR A 21 29.145 -3.496 4.666 1.00 0.00 C ATOM 311 C TYR A 21 30.523 -2.863 4.721 1.00 0.00 C ATOM 312 O TYR A 21 30.650 -1.643 4.714 1.00 0.00 O ATOM 313 CB TYR A 21 28.893 -4.232 5.976 1.00 0.00 C ATOM 314 CG TYR A 21 28.245 -3.384 7.028 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.874 -3.194 7.040 1.00 0.00 C ATOM 316 CD2 TYR A 21 29.006 -2.773 8.008 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.276 -2.411 8.002 1.00 0.00 C ATOM 318 CE2 TYR A 21 28.424 -1.990 8.975 1.00 0.00 C ATOM 319 CZ TYR A 21 27.053 -1.807 8.972 1.00 0.00 C ATOM 320 OH TYR A 21 26.464 -1.022 9.936 1.00 0.00 O ATOM 0 H TYR A 21 28.806 -5.373 3.810 1.00 0.00 H new ATOM 0 HA TYR A 21 28.407 -2.707 4.526 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.261 -5.098 5.780 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.841 -4.609 6.359 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.265 -3.667 6.284 1.00 0.00 H new ATOM 0 HD2 TYR A 21 30.077 -2.914 8.013 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.205 -2.270 7.998 1.00 0.00 H new ATOM 0 HE2 TYR A 21 29.033 -1.520 9.733 1.00 0.00 H new ATOM 0 HH TYR A 21 27.153 -0.675 10.541 1.00 0.00 H new ATOM 330 N ALA A 22 31.550 -3.692 4.786 1.00 0.00 N ATOM 331 CA ALA A 22 32.902 -3.199 4.968 1.00 0.00 C ATOM 332 C ALA A 22 33.422 -2.521 3.704 1.00 0.00 C ATOM 333 O ALA A 22 34.247 -1.609 3.778 1.00 0.00 O ATOM 334 CB ALA A 22 33.811 -4.326 5.417 1.00 0.00 C ATOM 0 H ALA A 22 31.473 -4.707 4.716 1.00 0.00 H new ATOM 0 HA ALA A 22 32.892 -2.440 5.750 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.824 -3.945 5.551 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.448 -4.732 6.361 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.816 -5.112 4.662 1.00 0.00 H new ATOM 340 N SER A 23 32.929 -2.944 2.547 1.00 0.00 N ATOM 341 CA SER A 23 33.256 -2.263 1.299 1.00 0.00 C ATOM 342 C SER A 23 32.608 -0.879 1.273 1.00 0.00 C ATOM 343 O SER A 23 33.196 0.091 0.789 1.00 0.00 O ATOM 344 CB SER A 23 32.792 -3.098 0.105 1.00 0.00 C ATOM 345 OG SER A 23 33.245 -4.437 0.226 1.00 0.00 O ATOM 0 H SER A 23 32.308 -3.747 2.446 1.00 0.00 H new ATOM 0 HA SER A 23 34.337 -2.141 1.234 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.704 -3.081 0.043 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.171 -2.662 -0.820 1.00 0.00 H new ATOM 0 HG SER A 23 32.510 -5.004 0.541 1.00 0.00 H new ATOM 351 N LEU A 24 31.404 -0.793 1.828 1.00 0.00 N ATOM 352 CA LEU A 24 30.684 0.460 1.941 1.00 0.00 C ATOM 353 C LEU A 24 31.266 1.279 3.077 1.00 0.00 C ATOM 354 O LEU A 24 31.088 2.480 3.135 1.00 0.00 O ATOM 355 CB LEU A 24 29.193 0.199 2.184 1.00 0.00 C ATOM 356 CG LEU A 24 28.282 1.413 2.010 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.561 1.355 0.672 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.283 1.488 3.153 1.00 0.00 C ATOM 0 H LEU A 24 30.903 -1.595 2.211 1.00 0.00 H new ATOM 0 HA LEU A 24 30.787 1.016 1.009 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.862 -0.584 1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.068 -0.186 3.196 1.00 0.00 H new ATOM 0 HG LEU A 24 28.897 2.313 2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.917 2.228 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.293 1.345 -0.136 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.955 0.450 0.624 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.640 2.357 3.017 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.674 0.584 3.164 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.818 1.576 4.099 1.00 0.00 H new ATOM 370 N ARG A 25 31.959 0.612 3.986 1.00 0.00 N ATOM 371 CA ARG A 25 32.651 1.293 5.065 1.00 0.00 C ATOM 372 C ARG A 25 33.874 2.012 4.514 1.00 0.00 C ATOM 373 O ARG A 25 34.121 3.171 4.835 1.00 0.00 O ATOM 374 CB ARG A 25 33.068 0.300 6.150 1.00 0.00 C ATOM 375 CG ARG A 25 32.469 0.604 7.515 1.00 0.00 C ATOM 376 CD ARG A 25 30.975 0.320 7.546 1.00 0.00 C ATOM 377 NE ARG A 25 30.299 1.073 8.597 1.00 0.00 N ATOM 378 CZ ARG A 25 29.122 1.683 8.446 1.00 0.00 C ATOM 379 NH1 ARG A 25 28.471 1.606 7.292 1.00 0.00 N ATOM 380 NH2 ARG A 25 28.597 2.371 9.447 1.00 0.00 N ATOM 0 H ARG A 25 32.056 -0.403 3.997 1.00 0.00 H new ATOM 0 HA ARG A 25 31.975 2.022 5.511 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.770 -0.704 5.847 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.155 0.298 6.231 1.00 0.00 H new ATOM 0 HG2 ARG A 25 32.970 0.004 8.275 1.00 0.00 H new ATOM 0 HG3 ARG A 25 32.647 1.650 7.766 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.538 0.572 6.580 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.811 -0.746 7.701 1.00 0.00 H new ATOM 0 HE ARG A 25 30.756 1.137 9.507 1.00 0.00 H new ATOM 0 HH11 ARG A 25 28.870 1.079 6.515 1.00 0.00 H new ATOM 0 HH12 ARG A 25 27.572 2.074 7.182 1.00 0.00 H new ATOM 0 HH21 ARG A 25 29.092 2.436 10.336 1.00 0.00 H new ATOM 0 HH22 ARG A 25 27.697 2.837 9.329 1.00 0.00 H new ATOM 394 N HIS A 26 34.628 1.315 3.668 1.00 0.00 N ATOM 395 CA HIS A 26 35.774 1.912 2.994 1.00 0.00 C ATOM 396 C HIS A 26 35.296 3.024 2.072 1.00 0.00 C ATOM 397 O HIS A 26 35.836 4.140 2.075 1.00 0.00 O ATOM 398 CB HIS A 26 36.534 0.852 2.188 1.00 0.00 C ATOM 399 CG HIS A 26 38.002 0.818 2.467 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.948 0.670 1.478 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.685 0.905 3.631 1.00 0.00 C ATOM 402 CE1 HIS A 26 40.150 0.667 2.021 1.00 0.00 C ATOM 403 NE2 HIS A 26 40.018 0.808 3.326 1.00 0.00 N ATOM 0 H HIS A 26 34.465 0.336 3.434 1.00 0.00 H new ATOM 0 HA HIS A 26 36.450 2.326 3.742 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.110 -0.128 2.405 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.380 1.038 1.125 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.260 1.028 4.616 1.00 0.00 H new ATOM 0 HE1 HIS A 26 41.084 0.566 1.488 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.784 0.840 3.999 1.00 0.00 H new ATOM 412 N TYR A 27 34.261 2.714 1.301 1.00 0.00 N ATOM 413 CA TYR A 27 33.653 3.678 0.406 1.00 0.00 C ATOM 414 C TYR A 27 33.151 4.888 1.183 1.00 0.00 C ATOM 415 O TYR A 27 33.462 6.023 0.837 1.00 0.00 O ATOM 416 CB TYR A 27 32.502 3.033 -0.373 1.00 0.00 C ATOM 417 CG TYR A 27 31.685 4.012 -1.183 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.278 4.797 -2.165 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.320 4.152 -0.968 1.00 0.00 C ATOM 420 CE1 TYR A 27 31.533 5.692 -2.907 1.00 0.00 C ATOM 421 CE2 TYR A 27 29.568 5.044 -1.706 1.00 0.00 C ATOM 422 CZ TYR A 27 30.178 5.812 -2.675 1.00 0.00 C ATOM 423 OH TYR A 27 29.433 6.699 -3.414 1.00 0.00 O ATOM 0 H TYR A 27 33.825 1.792 1.282 1.00 0.00 H new ATOM 0 HA TYR A 27 34.410 4.012 -0.303 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.909 2.275 -1.042 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.845 2.520 0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 27 33.338 4.705 -2.351 1.00 0.00 H new ATOM 0 HD2 TYR A 27 29.838 3.552 -0.210 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.009 6.296 -3.666 1.00 0.00 H new ATOM 0 HE2 TYR A 27 28.508 5.140 -1.525 1.00 0.00 H new ATOM 0 HH TYR A 27 28.497 6.659 -3.126 1.00 0.00 H new