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= 1.25 K(o=1.2,f=-0.05) 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 77:sc= 1.25 USER MOD Single : A 26 HIS : no HD1:sc=-0.00888 X(o=-0.0089,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.575 -13.194 5.344 1.00 0.00 N ATOM 202 CA GLU A 15 29.797 -12.628 4.789 1.00 0.00 C ATOM 203 C GLU A 15 29.486 -11.647 3.663 1.00 0.00 C ATOM 204 O GLU A 15 30.261 -10.736 3.397 1.00 0.00 O ATOM 205 CB GLU A 15 30.725 -13.731 4.279 1.00 0.00 C ATOM 206 CG GLU A 15 31.691 -14.253 5.329 1.00 0.00 C ATOM 207 CD GLU A 15 32.585 -13.168 5.914 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.698 -12.081 5.309 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.185 -13.407 6.986 1.00 0.00 O ATOM 0 HA GLU A 15 30.302 -12.087 5.589 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.121 -14.560 3.910 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.295 -13.350 3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.124 -14.721 6.134 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.315 -15.029 4.886 1.00 0.00 H new ATOM 216 N GLU A 16 28.344 -11.829 3.008 1.00 0.00 N ATOM 217 CA GLU A 16 27.920 -10.923 1.950 1.00 0.00 C ATOM 218 C GLU A 16 27.482 -9.609 2.561 1.00 0.00 C ATOM 219 O GLU A 16 27.859 -8.528 2.100 1.00 0.00 O ATOM 220 CB GLU A 16 26.772 -11.524 1.142 1.00 0.00 C ATOM 221 CG GLU A 16 27.159 -11.873 -0.279 1.00 0.00 C ATOM 222 CD GLU A 16 28.278 -12.882 -0.325 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.015 -14.071 -0.050 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.422 -12.492 -0.624 1.00 0.00 O ATOM 0 H GLU A 16 27.697 -12.596 3.192 1.00 0.00 H new ATOM 0 HA GLU A 16 28.761 -10.757 1.276 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.414 -12.422 1.645 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.942 -10.818 1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.291 -12.270 -0.805 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.464 -10.968 -0.805 1.00 0.00 H new ATOM 231 N LEU A 17 26.683 -9.712 3.612 1.00 0.00 N ATOM 232 CA LEU A 17 26.248 -8.541 4.345 1.00 0.00 C ATOM 233 C LEU A 17 27.444 -7.870 5.019 1.00 0.00 C ATOM 234 O LEU A 17 27.542 -6.649 5.040 1.00 0.00 O ATOM 235 CB LEU A 17 25.185 -8.915 5.377 1.00 0.00 C ATOM 236 CG LEU A 17 24.432 -7.728 5.986 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.234 -7.358 5.123 1.00 0.00 C ATOM 238 CD2 LEU A 17 23.998 -8.043 7.411 1.00 0.00 C ATOM 0 H LEU A 17 26.325 -10.596 3.974 1.00 0.00 H new ATOM 0 HA LEU A 17 25.803 -7.835 3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.463 -9.583 4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.661 -9.476 6.181 1.00 0.00 H new ATOM 0 HG LEU A 17 25.105 -6.871 6.019 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.710 -6.513 5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.575 -7.086 4.124 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.557 -8.210 5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.465 -7.188 7.826 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.341 -8.913 7.407 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.877 -8.254 8.021 1.00 0.00 H new ATOM 250 N ASN A 18 28.352 -8.685 5.554 1.00 0.00 N ATOM 251 CA ASN A 18 29.585 -8.190 6.164 1.00 0.00 C ATOM 252 C ASN A 18 30.464 -7.505 5.116 1.00 0.00 C ATOM 253 O ASN A 18 31.083 -6.470 5.382 1.00 0.00 O ATOM 254 CB ASN A 18 30.346 -9.350 6.825 1.00 0.00 C ATOM 255 CG ASN A 18 31.764 -8.985 7.222 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.003 -7.958 7.859 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.716 -9.824 6.847 1.00 0.00 N ATOM 0 H ASN A 18 28.255 -9.700 5.577 1.00 0.00 H new ATOM 0 HA ASN A 18 29.328 -7.456 6.928 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.800 -9.676 7.710 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.374 -10.196 6.138 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.689 -9.631 7.085 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.477 -10.664 6.320 1.00 0.00 H new ATOM 264 N ARG A 19 30.497 -8.078 3.916 1.00 0.00 N ATOM 265 CA ARG A 19 31.270 -7.504 2.820 1.00 0.00 C ATOM 266 C ARG A 19 30.778 -6.105 2.485 1.00 0.00 C ATOM 267 O ARG A 19 31.541 -5.143 2.531 1.00 0.00 O ATOM 268 CB ARG A 19 31.194 -8.394 1.580 1.00 0.00 C ATOM 269 CG ARG A 19 32.435 -9.248 1.385 1.00 0.00 C ATOM 270 CD ARG A 19 32.393 -10.024 0.076 1.00 0.00 C ATOM 271 NE ARG A 19 31.724 -11.318 0.220 1.00 0.00 N ATOM 272 CZ ARG A 19 32.258 -12.388 0.810 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.489 -12.339 1.314 1.00 0.00 N ATOM 274 NH2 ARG A 19 31.560 -13.513 0.884 1.00 0.00 N ATOM 0 H ARG A 19 29.999 -8.936 3.679 1.00 0.00 H new ATOM 0 HA ARG A 19 32.309 -7.440 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.322 -9.043 1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.048 -7.769 0.699 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.319 -8.611 1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.530 -9.946 2.217 1.00 0.00 H new ATOM 0 HD2 ARG A 19 31.876 -9.432 -0.679 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.410 -10.181 -0.284 1.00 0.00 H new ATOM 0 HE ARG A 19 30.781 -11.408 -0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.032 -11.478 1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.889 -13.163 1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.620 -13.557 0.491 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.963 -14.335 1.334 1.00 0.00 H new ATOM 288 N TYR A 20 29.489 -5.997 2.169 1.00 0.00 N ATOM 289 CA TYR A 20 28.885 -4.709 1.835 1.00 0.00 C ATOM 290 C TYR A 20 28.974 -3.760 3.030 1.00 0.00 C ATOM 291 O TYR A 20 29.153 -2.554 2.865 1.00 0.00 O ATOM 292 CB TYR A 20 27.423 -4.908 1.374 1.00 0.00 C ATOM 293 CG TYR A 20 26.390 -4.128 2.166 1.00 0.00 C ATOM 294 CD1 TYR A 20 25.807 -4.667 3.307 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.993 -2.855 1.765 1.00 0.00 C ATOM 296 CE1 TYR A 20 24.861 -3.965 4.029 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.049 -2.144 2.483 1.00 0.00 C ATOM 298 CZ TYR A 20 24.486 -2.704 3.613 1.00 0.00 C ATOM 299 OH TYR A 20 23.534 -2.008 4.325 1.00 0.00 O ATOM 0 H TYR A 20 28.843 -6.786 2.137 1.00 0.00 H new ATOM 0 HA TYR A 20 29.435 -4.258 1.009 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.346 -4.622 0.325 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.180 -5.969 1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.099 -5.653 3.635 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.429 -2.416 0.880 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.418 -4.400 4.913 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.754 -1.156 2.162 1.00 0.00 H new ATOM 0 HH TYR A 20 23.382 -1.136 3.903 1.00 0.00 H new ATOM 309 N TYR A 21 28.864 -4.332 4.225 1.00 0.00 N ATOM 310 CA TYR A 21 28.970 -3.596 5.481 1.00 0.00 C ATOM 311 C TYR A 21 30.213 -2.715 5.504 1.00 0.00 C ATOM 312 O TYR A 21 30.134 -1.482 5.435 1.00 0.00 O ATOM 313 CB TYR A 21 29.058 -4.602 6.624 1.00 0.00 C ATOM 314 CG TYR A 21 28.261 -4.252 7.848 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.892 -4.462 7.892 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.887 -3.740 8.974 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.163 -4.163 9.025 1.00 0.00 C ATOM 318 CE2 TYR A 21 28.171 -3.446 10.112 1.00 0.00 C ATOM 319 CZ TYR A 21 26.809 -3.656 10.134 1.00 0.00 C ATOM 320 OH TYR A 21 26.090 -3.370 11.276 1.00 0.00 O ATOM 0 H TYR A 21 28.697 -5.330 4.350 1.00 0.00 H new ATOM 0 HA TYR A 21 28.094 -2.956 5.586 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.724 -5.573 6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.104 -4.712 6.910 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.388 -4.866 7.026 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.953 -3.569 8.958 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.095 -4.325 9.044 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.674 -3.053 10.983 1.00 0.00 H new ATOM 0 HH TYR A 21 26.694 -3.022 11.964 1.00 0.00 H new ATOM 330 N ALA A 22 31.365 -3.363 5.589 1.00 0.00 N ATOM 331 CA ALA A 22 32.625 -2.656 5.727 1.00 0.00 C ATOM 332 C ALA A 22 32.981 -1.904 4.451 1.00 0.00 C ATOM 333 O ALA A 22 33.632 -0.859 4.501 1.00 0.00 O ATOM 334 CB ALA A 22 33.724 -3.625 6.116 1.00 0.00 C ATOM 0 H ALA A 22 31.451 -4.379 5.565 1.00 0.00 H new ATOM 0 HA ALA A 22 32.519 -1.915 6.519 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.666 -3.086 6.217 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.473 -4.098 7.065 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.825 -4.389 5.345 1.00 0.00 H new ATOM 340 N SER A 23 32.538 -2.422 3.309 1.00 0.00 N ATOM 341 CA SER A 23 32.785 -1.762 2.033 1.00 0.00 C ATOM 342 C SER A 23 32.083 -0.410 1.970 1.00 0.00 C ATOM 343 O SER A 23 32.656 0.564 1.503 1.00 0.00 O ATOM 344 CB SER A 23 32.325 -2.644 0.871 1.00 0.00 C ATOM 345 OG SER A 23 33.072 -3.843 0.819 1.00 0.00 O ATOM 0 H SER A 23 32.009 -3.292 3.242 1.00 0.00 H new ATOM 0 HA SER A 23 33.859 -1.597 1.947 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.266 -2.876 0.983 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.435 -2.102 -0.068 1.00 0.00 H new ATOM 0 HG SER A 23 32.755 -4.456 1.514 1.00 0.00 H new ATOM 351 N LEU A 24 30.852 -0.353 2.464 1.00 0.00 N ATOM 352 CA LEU A 24 30.078 0.874 2.473 1.00 0.00 C ATOM 353 C LEU A 24 30.684 1.846 3.469 1.00 0.00 C ATOM 354 O LEU A 24 30.720 3.046 3.226 1.00 0.00 O ATOM 355 CB LEU A 24 28.614 0.564 2.820 1.00 0.00 C ATOM 356 CG LEU A 24 27.888 1.605 3.672 1.00 0.00 C ATOM 357 CD1 LEU A 24 26.666 2.132 2.938 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.485 1.005 5.009 1.00 0.00 C ATOM 0 H LEU A 24 30.367 -1.155 2.867 1.00 0.00 H new ATOM 0 HA LEU A 24 30.101 1.333 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.061 0.437 1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.581 -0.391 3.344 1.00 0.00 H new ATOM 0 HG LEU A 24 28.567 2.438 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.160 2.872 3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 24 26.976 2.594 2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 24 25.984 1.308 2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.969 1.758 5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.821 0.157 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.376 0.669 5.540 1.00 0.00 H new ATOM 370 N ARG A 25 31.168 1.313 4.584 1.00 0.00 N ATOM 371 CA ARG A 25 31.865 2.124 5.569 1.00 0.00 C ATOM 372 C ARG A 25 33.093 2.770 4.942 1.00 0.00 C ATOM 373 O ARG A 25 33.212 3.997 4.899 1.00 0.00 O ATOM 374 CB ARG A 25 32.276 1.271 6.768 1.00 0.00 C ATOM 375 CG ARG A 25 31.293 1.331 7.922 1.00 0.00 C ATOM 376 CD ARG A 25 30.600 -0.003 8.123 1.00 0.00 C ATOM 377 NE ARG A 25 29.261 0.156 8.682 1.00 0.00 N ATOM 378 CZ ARG A 25 28.993 0.126 9.985 1.00 0.00 C ATOM 379 NH1 ARG A 25 29.966 -0.063 10.868 1.00 0.00 N ATOM 380 NH2 ARG A 25 27.746 0.278 10.406 1.00 0.00 N ATOM 0 H ARG A 25 31.090 0.325 4.827 1.00 0.00 H new ATOM 0 HA ARG A 25 31.190 2.907 5.914 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.383 0.235 6.447 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.255 1.599 7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.817 1.613 8.835 1.00 0.00 H new ATOM 0 HG3 ARG A 25 30.550 2.105 7.730 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.535 -0.525 7.169 1.00 0.00 H new ATOM 0 HD3 ARG A 25 31.199 -0.626 8.787 1.00 0.00 H new ATOM 0 HE ARG A 25 28.485 0.299 8.036 1.00 0.00 H new ATOM 0 HH11 ARG A 25 30.927 -0.186 10.549 1.00 0.00 H new ATOM 0 HH12 ARG A 25 29.753 -0.085 11.865 1.00 0.00 H new ATOM 0 HH21 ARG A 25 26.994 0.418 9.732 1.00 0.00 H new ATOM 0 HH22 ARG A 25 27.538 0.255 11.404 1.00 0.00 H new ATOM 394 N HIS A 26 33.986 1.935 4.419 1.00 0.00 N ATOM 395 CA HIS A 26 35.232 2.417 3.843 1.00 0.00 C ATOM 396 C HIS A 26 34.962 3.282 2.618 1.00 0.00 C ATOM 397 O HIS A 26 35.650 4.271 2.387 1.00 0.00 O ATOM 398 CB HIS A 26 36.155 1.256 3.469 1.00 0.00 C ATOM 399 CG HIS A 26 37.575 1.682 3.258 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.256 1.480 2.080 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.427 2.347 4.072 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.464 2.001 2.178 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.593 2.535 3.378 1.00 0.00 N ATOM 0 H HIS A 26 33.868 0.922 4.383 1.00 0.00 H new ATOM 0 HA HIS A 26 35.731 3.023 4.599 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.120 0.503 4.257 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.784 0.783 2.560 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.225 2.670 5.083 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.220 1.992 1.407 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.424 3.010 3.731 1.00 0.00 H new ATOM 412 N TYR A 27 33.965 2.902 1.832 1.00 0.00 N ATOM 413 CA TYR A 27 33.573 3.695 0.680 1.00 0.00 C ATOM 414 C TYR A 27 33.090 5.061 1.125 1.00 0.00 C ATOM 415 O TYR A 27 33.612 6.089 0.690 1.00 0.00 O ATOM 416 CB TYR A 27 32.467 3.000 -0.122 1.00 0.00 C ATOM 417 CG TYR A 27 32.467 3.369 -1.588 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.194 4.670 -2.002 1.00 0.00 C ATOM 419 CD2 TYR A 27 32.750 2.421 -2.559 1.00 0.00 C ATOM 420 CE1 TYR A 27 32.211 5.011 -3.336 1.00 0.00 C ATOM 421 CE2 TYR A 27 32.766 2.755 -3.898 1.00 0.00 C ATOM 422 CZ TYR A 27 32.498 4.051 -4.284 1.00 0.00 C ATOM 423 OH TYR A 27 32.531 4.386 -5.623 1.00 0.00 O ATOM 0 H TYR A 27 33.416 2.054 1.971 1.00 0.00 H new ATOM 0 HA TYR A 27 34.448 3.806 0.040 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.583 1.920 -0.027 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.499 3.256 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 27 31.965 5.425 -1.264 1.00 0.00 H new ATOM 0 HD2 TYR A 27 32.961 1.404 -2.263 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.000 6.026 -3.639 1.00 0.00 H new ATOM 0 HE2 TYR A 27 32.988 2.003 -4.641 1.00 0.00 H new ATOM 0 HH TYR A 27 32.749 3.592 -6.154 1.00 0.00 H new