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= 1.15 K(o=1.2,f=-0.04) 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= 1.27 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.559 -13.585 5.735 1.00 0.00 N ATOM 202 CA GLU A 15 29.855 -13.052 5.311 1.00 0.00 C ATOM 203 C GLU A 15 29.714 -12.159 4.086 1.00 0.00 C ATOM 204 O GLU A 15 30.514 -11.259 3.865 1.00 0.00 O ATOM 205 CB GLU A 15 30.821 -14.198 5.017 1.00 0.00 C ATOM 206 CG GLU A 15 31.859 -14.403 6.106 1.00 0.00 C ATOM 207 CD GLU A 15 33.105 -13.575 5.881 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.987 -12.351 5.678 1.00 0.00 O ATOM 209 OE2 GLU A 15 34.213 -14.148 5.896 1.00 0.00 O ATOM 0 HA GLU A 15 30.252 -12.445 6.125 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.253 -15.119 4.888 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.329 -14.003 4.073 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.424 -14.144 7.071 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.131 -15.458 6.151 1.00 0.00 H new ATOM 216 N GLU A 16 28.687 -12.420 3.303 1.00 0.00 N ATOM 217 CA GLU A 16 28.375 -11.619 2.136 1.00 0.00 C ATOM 218 C GLU A 16 27.959 -10.221 2.564 1.00 0.00 C ATOM 219 O GLU A 16 28.393 -9.223 1.978 1.00 0.00 O ATOM 220 CB GLU A 16 27.249 -12.279 1.343 1.00 0.00 C ATOM 221 CG GLU A 16 27.660 -13.568 0.651 1.00 0.00 C ATOM 222 CD GLU A 16 27.603 -14.783 1.559 1.00 0.00 C ATOM 223 OE1 GLU A 16 27.279 -14.633 2.757 1.00 0.00 O ATOM 224 OE2 GLU A 16 27.893 -15.894 1.073 1.00 0.00 O ATOM 0 H GLU A 16 28.043 -13.196 3.458 1.00 0.00 H new ATOM 0 HA GLU A 16 29.260 -11.547 1.505 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.417 -12.488 2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.884 -11.576 0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.010 -13.734 -0.208 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.674 -13.458 0.266 1.00 0.00 H new ATOM 231 N LEU A 17 27.136 -10.151 3.608 1.00 0.00 N ATOM 232 CA LEU A 17 26.710 -8.868 4.134 1.00 0.00 C ATOM 233 C LEU A 17 27.878 -8.230 4.857 1.00 0.00 C ATOM 234 O LEU A 17 28.086 -7.032 4.765 1.00 0.00 O ATOM 235 CB LEU A 17 25.514 -9.022 5.075 1.00 0.00 C ATOM 236 CG LEU A 17 24.941 -7.712 5.620 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.565 -7.442 5.030 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.868 -7.757 7.139 1.00 0.00 C ATOM 0 H LEU A 17 26.757 -10.961 4.098 1.00 0.00 H new ATOM 0 HA LEU A 17 26.390 -8.231 3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.723 -9.554 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.812 -9.647 5.916 1.00 0.00 H new ATOM 0 HG LEU A 17 25.605 -6.898 5.328 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.175 -6.506 5.430 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.642 -7.369 3.945 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.891 -8.257 5.291 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.458 -6.818 7.512 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.225 -8.581 7.448 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.868 -7.904 7.547 1.00 0.00 H new ATOM 250 N ASN A 18 28.647 -9.062 5.554 1.00 0.00 N ATOM 251 CA ASN A 18 29.856 -8.623 6.236 1.00 0.00 C ATOM 252 C ASN A 18 30.826 -7.982 5.248 1.00 0.00 C ATOM 253 O ASN A 18 31.396 -6.920 5.521 1.00 0.00 O ATOM 254 CB ASN A 18 30.528 -9.813 6.928 1.00 0.00 C ATOM 255 CG ASN A 18 31.820 -9.434 7.623 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.865 -8.474 8.395 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.876 -10.186 7.358 1.00 0.00 N ATOM 0 H ASN A 18 28.448 -10.057 5.660 1.00 0.00 H new ATOM 0 HA ASN A 18 29.581 -7.881 6.985 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.840 -10.239 7.658 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.732 -10.589 6.190 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.772 -9.980 7.799 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.794 -10.971 6.712 1.00 0.00 H new ATOM 264 N ARG A 19 30.992 -8.621 4.093 1.00 0.00 N ATOM 265 CA ARG A 19 31.896 -8.116 3.066 1.00 0.00 C ATOM 266 C ARG A 19 31.430 -6.753 2.559 1.00 0.00 C ATOM 267 O ARG A 19 32.181 -5.776 2.600 1.00 0.00 O ATOM 268 CB ARG A 19 31.996 -9.100 1.896 1.00 0.00 C ATOM 269 CG ARG A 19 32.905 -10.296 2.162 1.00 0.00 C ATOM 270 CD ARG A 19 34.088 -9.928 3.047 1.00 0.00 C ATOM 271 NE ARG A 19 34.521 -11.049 3.880 1.00 0.00 N ATOM 272 CZ ARG A 19 35.760 -11.536 3.892 1.00 0.00 C ATOM 273 NH1 ARG A 19 36.698 -10.995 3.124 1.00 0.00 N ATOM 274 NH2 ARG A 19 36.057 -12.564 4.675 1.00 0.00 N ATOM 0 H ARG A 19 30.513 -9.487 3.846 1.00 0.00 H new ATOM 0 HA ARG A 19 32.883 -8.006 3.515 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.997 -9.463 1.655 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.362 -8.568 1.018 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.329 -11.090 2.638 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.270 -10.691 1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.919 -9.599 2.423 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.815 -9.087 3.685 1.00 0.00 H new ATOM 0 HE ARG A 19 33.830 -11.485 4.490 1.00 0.00 H new ATOM 0 HH11 ARG A 19 36.471 -10.204 2.522 1.00 0.00 H new ATOM 0 HH12 ARG A 19 37.646 -11.371 3.136 1.00 0.00 H new ATOM 0 HH21 ARG A 19 35.337 -12.980 5.266 1.00 0.00 H new ATOM 0 HH22 ARG A 19 37.005 -12.939 4.686 1.00 0.00 H new ATOM 288 N TYR A 20 30.185 -6.690 2.097 1.00 0.00 N ATOM 289 CA TYR A 20 29.624 -5.446 1.576 1.00 0.00 C ATOM 290 C TYR A 20 29.550 -4.391 2.681 1.00 0.00 C ATOM 291 O TYR A 20 29.644 -3.194 2.421 1.00 0.00 O ATOM 292 CB TYR A 20 28.244 -5.720 0.940 1.00 0.00 C ATOM 293 CG TYR A 20 27.073 -4.946 1.526 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.465 -5.351 2.710 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.566 -3.820 0.883 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.391 -4.656 3.232 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.492 -3.122 1.403 1.00 0.00 C ATOM 298 CZ TYR A 20 24.912 -3.547 2.577 1.00 0.00 C ATOM 299 OH TYR A 20 23.843 -2.856 3.100 1.00 0.00 O ATOM 0 H TYR A 20 29.545 -7.484 2.072 1.00 0.00 H new ATOM 0 HA TYR A 20 30.276 -5.050 0.797 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.306 -5.495 -0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 20 28.030 -6.785 1.029 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.838 -6.222 3.229 1.00 0.00 H new ATOM 0 HD2 TYR A 20 27.020 -3.486 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.929 -4.983 4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.111 -2.250 0.892 1.00 0.00 H new ATOM 0 HH TYR A 20 23.628 -2.097 2.518 1.00 0.00 H new ATOM 309 N TYR A 21 29.412 -4.864 3.911 1.00 0.00 N ATOM 310 CA TYR A 21 29.333 -4.007 5.087 1.00 0.00 C ATOM 311 C TYR A 21 30.581 -3.158 5.245 1.00 0.00 C ATOM 312 O TYR A 21 30.529 -1.932 5.180 1.00 0.00 O ATOM 313 CB TYR A 21 29.171 -4.873 6.334 1.00 0.00 C ATOM 314 CG TYR A 21 28.254 -4.295 7.371 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.895 -4.540 7.328 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.754 -3.514 8.397 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.048 -4.015 8.280 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.922 -2.984 9.355 1.00 0.00 C ATOM 319 CZ TYR A 21 26.562 -3.238 9.296 1.00 0.00 C ATOM 320 OH TYR A 21 25.717 -2.714 10.249 1.00 0.00 O ATOM 0 H TYR A 21 29.351 -5.860 4.123 1.00 0.00 H new ATOM 0 HA TYR A 21 28.477 -3.345 4.960 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.793 -5.851 6.036 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.152 -5.033 6.781 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.490 -5.152 6.536 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.815 -3.317 8.447 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.987 -4.211 8.230 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.327 -2.373 10.149 1.00 0.00 H new ATOM 0 HH TYR A 21 26.237 -2.191 10.895 1.00 0.00 H new ATOM 330 N ALA A 22 31.703 -3.824 5.466 1.00 0.00 N ATOM 331 CA ALA A 22 32.950 -3.135 5.737 1.00 0.00 C ATOM 332 C ALA A 22 33.457 -2.407 4.497 1.00 0.00 C ATOM 333 O ALA A 22 34.102 -1.364 4.603 1.00 0.00 O ATOM 334 CB ALA A 22 33.974 -4.113 6.276 1.00 0.00 C ATOM 0 H ALA A 22 31.774 -4.842 5.463 1.00 0.00 H new ATOM 0 HA ALA A 22 32.775 -2.375 6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.908 -3.588 6.477 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.602 -4.558 7.199 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.150 -4.898 5.540 1.00 0.00 H new ATOM 340 N SER A 23 33.142 -2.943 3.322 1.00 0.00 N ATOM 341 CA SER A 23 33.483 -2.277 2.070 1.00 0.00 C ATOM 342 C SER A 23 32.705 -0.969 1.935 1.00 0.00 C ATOM 343 O SER A 23 33.228 0.026 1.438 1.00 0.00 O ATOM 344 CB SER A 23 33.191 -3.188 0.879 1.00 0.00 C ATOM 345 OG SER A 23 33.825 -4.446 1.031 1.00 0.00 O ATOM 0 H SER A 23 32.654 -3.832 3.211 1.00 0.00 H new ATOM 0 HA SER A 23 34.550 -2.052 2.081 1.00 0.00 H new ATOM 0 HB2 SER A 23 32.115 -3.329 0.781 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.535 -2.712 -0.039 1.00 0.00 H new ATOM 0 HG SER A 23 33.322 -4.990 1.672 1.00 0.00 H new ATOM 351 N LEU A 24 31.459 -0.978 2.401 1.00 0.00 N ATOM 352 CA LEU A 24 30.617 0.204 2.404 1.00 0.00 C ATOM 353 C LEU A 24 31.189 1.237 3.354 1.00 0.00 C ATOM 354 O LEU A 24 31.251 2.410 3.031 1.00 0.00 O ATOM 355 CB LEU A 24 29.190 -0.159 2.830 1.00 0.00 C ATOM 356 CG LEU A 24 28.277 1.025 3.137 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.599 1.521 1.867 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.242 0.644 4.185 1.00 0.00 C ATOM 0 H LEU A 24 31.009 -1.808 2.786 1.00 0.00 H new ATOM 0 HA LEU A 24 30.587 0.617 1.396 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.733 -0.753 2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.243 -0.794 3.715 1.00 0.00 H new ATOM 0 HG LEU A 24 28.887 1.835 3.537 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.952 2.365 2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.357 1.836 1.149 1.00 0.00 H new ATOM 0 HD13 LEU A 24 27.002 0.717 1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.600 1.501 4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.636 -0.183 3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.747 0.341 5.102 1.00 0.00 H new ATOM 370 N ARG A 25 31.622 0.784 4.520 1.00 0.00 N ATOM 371 CA ARG A 25 32.198 1.676 5.516 1.00 0.00 C ATOM 372 C ARG A 25 33.465 2.334 4.980 1.00 0.00 C ATOM 373 O ARG A 25 33.666 3.536 5.144 1.00 0.00 O ATOM 374 CB ARG A 25 32.499 0.912 6.803 1.00 0.00 C ATOM 375 CG ARG A 25 31.259 0.618 7.629 1.00 0.00 C ATOM 376 CD ARG A 25 31.343 -0.747 8.290 1.00 0.00 C ATOM 377 NE ARG A 25 32.002 -0.680 9.594 1.00 0.00 N ATOM 378 CZ ARG A 25 32.276 -1.733 10.358 1.00 0.00 C ATOM 379 NH1 ARG A 25 31.946 -2.961 9.971 1.00 0.00 N ATOM 380 NH2 ARG A 25 32.883 -1.554 11.522 1.00 0.00 N ATOM 0 H ARG A 25 31.586 -0.196 4.801 1.00 0.00 H new ATOM 0 HA ARG A 25 31.472 2.459 5.737 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.992 -0.027 6.553 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.200 1.490 7.405 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.138 1.387 8.392 1.00 0.00 H new ATOM 0 HG3 ARG A 25 30.376 0.661 6.991 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.339 -1.155 8.411 1.00 0.00 H new ATOM 0 HD3 ARG A 25 31.889 -1.432 7.641 1.00 0.00 H new ATOM 0 HE ARG A 25 32.271 0.240 9.942 1.00 0.00 H new ATOM 0 HH11 ARG A 25 31.476 -3.105 9.077 1.00 0.00 H new ATOM 0 HH12 ARG A 25 32.163 -3.759 10.568 1.00 0.00 H new ATOM 0 HH21 ARG A 25 33.136 -0.614 11.826 1.00 0.00 H new ATOM 0 HH22 ARG A 25 33.097 -2.356 12.114 1.00 0.00 H new ATOM 394 N HIS A 26 34.305 1.542 4.321 1.00 0.00 N ATOM 395 CA HIS A 26 35.550 2.044 3.751 1.00 0.00 C ATOM 396 C HIS A 26 35.266 2.967 2.568 1.00 0.00 C ATOM 397 O HIS A 26 35.768 4.094 2.506 1.00 0.00 O ATOM 398 CB HIS A 26 36.429 0.873 3.300 1.00 0.00 C ATOM 399 CG HIS A 26 37.890 1.069 3.565 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.706 0.079 4.079 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.690 2.146 3.376 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.936 0.542 4.193 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.954 1.792 3.771 1.00 0.00 N ATOM 0 H HIS A 26 34.145 0.546 4.168 1.00 0.00 H new ATOM 0 HA HIS A 26 36.076 2.613 4.517 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.097 -0.033 3.807 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.283 0.713 2.232 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.388 3.107 2.986 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.785 -0.009 4.569 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.775 2.397 3.743 1.00 0.00 H new ATOM 412 N TYR A 27 34.445 2.487 1.645 1.00 0.00 N ATOM 413 CA TYR A 27 34.114 3.249 0.450 1.00 0.00 C ATOM 414 C TYR A 27 33.389 4.536 0.814 1.00 0.00 C ATOM 415 O TYR A 27 33.758 5.611 0.348 1.00 0.00 O ATOM 416 CB TYR A 27 33.258 2.419 -0.507 1.00 0.00 C ATOM 417 CG TYR A 27 33.048 3.074 -1.857 1.00 0.00 C ATOM 418 CD1 TYR A 27 34.099 3.224 -2.752 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.796 3.552 -2.227 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.910 3.823 -3.982 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.599 4.153 -3.455 1.00 0.00 C ATOM 422 CZ TYR A 27 32.656 4.290 -4.327 1.00 0.00 C ATOM 423 OH TYR A 27 32.465 4.889 -5.550 1.00 0.00 O ATOM 0 H TYR A 27 33.996 1.573 1.701 1.00 0.00 H new ATOM 0 HA TYR A 27 35.048 3.503 -0.051 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.730 1.447 -0.653 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.287 2.236 -0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 27 35.081 2.866 -2.482 1.00 0.00 H new ATOM 0 HD2 TYR A 27 30.965 3.452 -1.544 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.737 3.926 -4.669 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.619 4.514 -3.730 1.00 0.00 H new ATOM 0 HH TYR A 27 31.527 5.160 -5.638 1.00 0.00 H new