USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 Set 1.1: A 15 SER OG : rot -124:sc= 0.145 USER MOD Set 1.2: A 20 ASN : amide:sc= -3.44! K(o=-3.3!,f=-0.15) USER MOD Single : A 19 ASN : amide:sc= -3.63! K(o=-3.6!,f=-0.59) USER MOD Single : A 23 SER OG : rot -34:sc= 0.838 USER MOD Single : A 24 TYR OH : rot 130:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.52! C(o=-1.5!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 4.167 -1.178 -1.202 1.00 2.48 N ATOM 180 CA PHE A 13 4.444 -2.608 -1.270 1.00 2.60 C ATOM 181 C PHE A 13 5.686 -2.955 -0.458 1.00 2.06 C ATOM 182 O PHE A 13 6.692 -2.244 -0.507 1.00 2.38 O ATOM 183 CB PHE A 13 4.622 -3.061 -2.724 1.00 3.45 C ATOM 184 CG PHE A 13 5.706 -2.330 -3.465 1.00 4.04 C ATOM 185 CD1 PHE A 13 5.431 -1.144 -4.129 1.00 4.44 C ATOM 186 CD2 PHE A 13 7.000 -2.823 -3.491 1.00 4.66 C ATOM 187 CE1 PHE A 13 6.428 -0.467 -4.805 1.00 5.33 C ATOM 188 CE2 PHE A 13 8.000 -2.150 -4.166 1.00 5.49 C ATOM 189 CZ PHE A 13 7.705 -0.981 -4.848 1.00 5.79 C ATOM 0 HA PHE A 13 3.590 -3.135 -0.845 1.00 2.60 H new ATOM 0 HB2 PHE A 13 4.844 -4.128 -2.736 1.00 3.45 H new ATOM 0 HB3 PHE A 13 3.679 -2.925 -3.254 1.00 3.45 H new ATOM 0 HD1 PHE A 13 4.427 -0.745 -4.118 1.00 4.44 H new ATOM 0 HD2 PHE A 13 7.230 -3.745 -2.977 1.00 4.66 H new ATOM 0 HE1 PHE A 13 6.206 0.467 -5.300 1.00 5.33 H new ATOM 0 HE2 PHE A 13 9.009 -2.534 -4.162 1.00 5.49 H new ATOM 0 HZ PHE A 13 8.474 -0.474 -5.412 1.00 5.79 H new ATOM 199 N GLU A 14 5.607 -4.045 0.292 1.00 2.04 N ATOM 200 CA GLU A 14 6.715 -4.493 1.117 1.00 2.10 C ATOM 201 C GLU A 14 6.517 -5.948 1.528 1.00 2.18 C ATOM 202 O GLU A 14 7.449 -6.613 1.980 1.00 2.76 O ATOM 203 CB GLU A 14 6.841 -3.607 2.357 1.00 2.40 C ATOM 204 CG GLU A 14 8.042 -3.944 3.222 1.00 3.05 C ATOM 205 CD GLU A 14 8.185 -3.014 4.411 1.00 3.61 C ATOM 206 OE1 GLU A 14 8.776 -1.927 4.248 1.00 3.89 O ATOM 207 OE2 GLU A 14 7.706 -3.375 5.509 1.00 4.14 O ATOM 0 H GLU A 14 4.779 -4.638 0.345 1.00 2.04 H new ATOM 0 HA GLU A 14 7.634 -4.418 0.536 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.909 -2.565 2.044 1.00 2.40 H new ATOM 0 HB3 GLU A 14 5.935 -3.701 2.955 1.00 2.40 H new ATOM 0 HG2 GLU A 14 7.952 -4.971 3.577 1.00 3.05 H new ATOM 0 HG3 GLU A 14 8.947 -3.894 2.616 1.00 3.05 H new ATOM 214 N SER A 15 5.291 -6.435 1.361 1.00 2.07 N ATOM 215 CA SER A 15 4.956 -7.810 1.708 1.00 2.41 C ATOM 216 C SER A 15 4.991 -8.703 0.468 1.00 1.74 C ATOM 217 O SER A 15 5.609 -8.357 -0.540 1.00 1.50 O ATOM 218 CB SER A 15 3.572 -7.864 2.360 1.00 3.26 C ATOM 219 OG SER A 15 2.548 -7.677 1.398 1.00 3.94 O ATOM 0 H SER A 15 4.511 -5.895 0.986 1.00 2.07 H new ATOM 0 HA SER A 15 5.697 -8.179 2.417 1.00 2.41 H new ATOM 0 HB2 SER A 15 3.438 -8.825 2.857 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.498 -7.095 3.129 1.00 3.26 H new ATOM 0 HG SER A 15 1.984 -6.921 1.663 1.00 3.94 H new ATOM 225 N ILE A 16 4.325 -9.851 0.548 1.00 1.74 N ATOM 226 CA ILE A 16 4.277 -10.795 -0.561 1.00 1.55 C ATOM 227 C ILE A 16 3.574 -10.185 -1.774 1.00 1.46 C ATOM 228 O ILE A 16 3.958 -10.438 -2.916 1.00 1.88 O ATOM 229 CB ILE A 16 3.551 -12.098 -0.152 1.00 1.91 C ATOM 230 CG1 ILE A 16 4.387 -12.887 0.863 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.253 -12.959 -1.371 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.348 -12.322 2.267 1.00 2.80 C ATOM 0 H ILE A 16 3.809 -10.150 1.375 1.00 1.74 H new ATOM 0 HA ILE A 16 5.307 -11.030 -0.828 1.00 1.55 H new ATOM 0 HB ILE A 16 2.605 -11.823 0.314 1.00 1.91 H new ATOM 0 HG12 ILE A 16 4.032 -13.917 0.887 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.422 -12.914 0.522 1.00 2.50 H new ATOM 0 HG21 ILE A 16 2.742 -13.869 -1.057 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.616 -12.405 -2.061 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.187 -13.220 -1.869 1.00 2.50 H new ATOM 0 HD11 ILE A 16 4.964 -12.936 2.924 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.732 -11.302 2.259 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.320 -12.320 2.630 1.00 2.80 H new ATOM 244 N ALA A 17 2.545 -9.382 -1.513 1.00 1.37 N ATOM 245 CA ALA A 17 1.777 -8.737 -2.573 1.00 1.86 C ATOM 246 C ALA A 17 1.134 -9.770 -3.495 1.00 1.46 C ATOM 247 O ALA A 17 1.299 -10.974 -3.302 1.00 1.81 O ATOM 248 CB ALA A 17 2.653 -7.783 -3.368 1.00 2.89 C ATOM 0 H ALA A 17 2.223 -9.162 -0.570 1.00 1.37 H new ATOM 0 HA ALA A 17 0.979 -8.162 -2.104 1.00 1.86 H new ATOM 0 HB1 ALA A 17 2.060 -7.313 -4.153 1.00 2.89 H new ATOM 0 HB2 ALA A 17 3.050 -7.015 -2.704 1.00 2.89 H new ATOM 0 HB3 ALA A 17 3.478 -8.336 -3.818 1.00 2.89 H new ATOM 254 N ASP A 18 0.399 -9.287 -4.498 1.00 1.71 N ATOM 255 CA ASP A 18 -0.292 -10.160 -5.445 1.00 1.87 C ATOM 256 C ASP A 18 -1.395 -10.938 -4.734 1.00 1.91 C ATOM 257 O ASP A 18 -2.080 -11.769 -5.333 1.00 2.38 O ATOM 258 CB ASP A 18 0.692 -11.120 -6.122 1.00 2.38 C ATOM 259 CG ASP A 18 0.044 -11.936 -7.223 1.00 3.21 C ATOM 260 OD1 ASP A 18 -0.102 -11.408 -8.346 1.00 3.72 O ATOM 261 OD2 ASP A 18 -0.321 -13.103 -6.962 1.00 3.80 O ATOM 0 H ASP A 18 0.267 -8.291 -4.675 1.00 1.71 H new ATOM 0 HA ASP A 18 -0.743 -9.539 -6.219 1.00 1.87 H new ATOM 0 HB2 ASP A 18 1.523 -10.550 -6.538 1.00 2.38 H new ATOM 0 HB3 ASP A 18 1.111 -11.793 -5.374 1.00 2.38 H new ATOM 266 N ASN A 19 -1.560 -10.640 -3.452 1.00 1.61 N ATOM 267 CA ASN A 19 -2.562 -11.278 -2.617 1.00 1.80 C ATOM 268 C ASN A 19 -2.549 -10.656 -1.224 1.00 1.58 C ATOM 269 O ASN A 19 -3.375 -10.990 -0.373 1.00 1.87 O ATOM 270 CB ASN A 19 -2.300 -12.780 -2.522 1.00 2.11 C ATOM 271 CG ASN A 19 -1.133 -13.126 -1.614 1.00 1.90 C ATOM 272 OD1 ASN A 19 -1.107 -14.195 -1.007 1.00 2.18 O ATOM 273 ND2 ASN A 19 -0.163 -12.226 -1.516 1.00 2.02 N ATOM 0 H ASN A 19 -0.998 -9.944 -2.962 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.542 -11.125 -3.068 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -3.198 -13.277 -2.154 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.105 -13.172 -3.520 1.00 2.11 H new ATOM 0 HD21 ASN A 19 0.644 -12.409 -0.919 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.224 -11.351 -2.037 1.00 2.02 H new ATOM 280 N ASN A 20 -1.600 -9.747 -1.006 1.00 1.29 N ATOM 281 CA ASN A 20 -1.458 -9.073 0.279 1.00 1.36 C ATOM 282 C ASN A 20 -1.782 -7.587 0.153 1.00 1.25 C ATOM 283 O ASN A 20 -2.675 -7.078 0.828 1.00 1.53 O ATOM 284 CB ASN A 20 -0.029 -9.244 0.809 1.00 1.61 C ATOM 285 CG ASN A 20 0.048 -9.139 2.322 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.884 -9.778 2.958 1.00 2.53 O ATOM 287 ND2 ASN A 20 -0.822 -8.327 2.900 1.00 2.02 N ATOM 0 H ASN A 20 -0.917 -9.461 -1.707 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.161 -9.525 0.978 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.357 -10.214 0.495 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.614 -8.485 0.362 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -0.816 -8.212 3.913 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -1.498 -7.816 2.332 1.00 2.02 H new ATOM 294 N ASP A 21 -1.049 -6.901 -0.721 1.00 1.13 N ATOM 295 CA ASP A 21 -1.239 -5.469 -0.939 1.00 1.25 C ATOM 296 C ASP A 21 -2.690 -5.145 -1.293 1.00 1.18 C ATOM 297 O ASP A 21 -3.151 -4.022 -1.089 1.00 1.35 O ATOM 298 CB ASP A 21 -0.314 -4.980 -2.056 1.00 1.55 C ATOM 299 CG ASP A 21 -0.702 -5.537 -3.413 1.00 2.32 C ATOM 300 OD1 ASP A 21 -0.304 -6.678 -3.720 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.404 -4.829 -4.165 1.00 2.98 O ATOM 0 H ASP A 21 -0.314 -7.317 -1.293 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.993 -4.956 -0.010 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.338 -3.891 -2.093 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.712 -5.269 -1.827 1.00 1.55 H new ATOM 306 N ASP A 22 -3.400 -6.134 -1.822 1.00 1.15 N ATOM 307 CA ASP A 22 -4.795 -5.960 -2.207 1.00 1.37 C ATOM 308 C ASP A 22 -5.668 -5.617 -1.001 1.00 1.28 C ATOM 309 O ASP A 22 -6.828 -5.229 -1.151 1.00 1.60 O ATOM 310 CB ASP A 22 -5.302 -7.237 -2.871 1.00 1.75 C ATOM 311 CG ASP A 22 -6.539 -7.001 -3.715 1.00 2.48 C ATOM 312 OD1 ASP A 22 -7.657 -7.070 -3.161 1.00 3.05 O ATOM 313 OD2 ASP A 22 -6.390 -6.744 -4.928 1.00 2.91 O ATOM 0 H ASP A 22 -3.030 -7.069 -1.995 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.856 -5.129 -2.909 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.513 -7.655 -3.497 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.526 -7.978 -2.103 1.00 1.75 H new ATOM 318 N SER A 23 -5.102 -5.761 0.193 1.00 1.06 N ATOM 319 CA SER A 23 -5.822 -5.471 1.429 1.00 1.28 C ATOM 320 C SER A 23 -4.855 -5.046 2.530 1.00 1.19 C ATOM 321 O SER A 23 -5.223 -4.971 3.702 1.00 1.48 O ATOM 322 CB SER A 23 -6.611 -6.699 1.877 1.00 1.69 C ATOM 323 OG SER A 23 -7.399 -6.413 3.021 1.00 1.83 O ATOM 0 H SER A 23 -4.143 -6.078 0.331 1.00 1.06 H new ATOM 0 HA SER A 23 -6.513 -4.650 1.238 1.00 1.28 H new ATOM 0 HB2 SER A 23 -7.254 -7.038 1.065 1.00 1.69 H new ATOM 0 HB3 SER A 23 -5.923 -7.515 2.100 1.00 1.69 H new ATOM 0 HG SER A 23 -6.925 -5.774 3.593 1.00 1.83 H new ATOM 329 N TYR A 24 -3.617 -4.763 2.140 1.00 1.12 N ATOM 330 CA TYR A 24 -2.584 -4.346 3.081 1.00 1.37 C ATOM 331 C TYR A 24 -1.992 -3.006 2.653 1.00 1.32 C ATOM 332 O TYR A 24 -1.575 -2.202 3.486 1.00 1.59 O ATOM 333 CB TYR A 24 -1.512 -5.439 3.175 1.00 1.87 C ATOM 334 CG TYR A 24 -0.122 -4.951 3.523 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.115 -4.315 4.734 1.00 2.07 C ATOM 336 CD2 TYR A 24 0.942 -5.112 2.644 1.00 2.33 C ATOM 337 CE1 TYR A 24 1.372 -3.853 5.062 1.00 2.53 C ATOM 338 CE2 TYR A 24 2.206 -4.654 2.967 1.00 2.56 C ATOM 339 CZ TYR A 24 2.445 -4.089 4.144 1.00 2.61 C ATOM 340 OH TYR A 24 3.671 -3.566 4.502 1.00 3.15 O ATOM 0 H TYR A 24 -3.303 -4.815 1.171 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.018 -4.208 4.071 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -1.823 -6.166 3.925 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.467 -5.964 2.221 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.699 -4.180 5.431 1.00 2.07 H new ATOM 0 HD2 TYR A 24 0.779 -5.602 1.695 1.00 2.33 H new ATOM 0 HE1 TYR A 24 1.543 -3.326 5.989 1.00 2.53 H new ATOM 0 HE2 TYR A 24 3.009 -4.757 2.252 1.00 2.56 H new ATOM 0 HH TYR A 24 4.357 -4.262 4.428 1.00 3.15 H new ATOM 350 N PHE A 25 -1.970 -2.773 1.345 1.00 1.15 N ATOM 351 CA PHE A 25 -1.460 -1.524 0.799 1.00 1.31 C ATOM 352 C PHE A 25 -2.618 -0.564 0.535 1.00 1.30 C ATOM 353 O PHE A 25 -2.450 0.655 0.560 1.00 1.54 O ATOM 354 CB PHE A 25 -0.664 -1.792 -0.487 1.00 1.50 C ATOM 355 CG PHE A 25 -1.054 -0.927 -1.657 1.00 2.50 C ATOM 356 CD1 PHE A 25 -0.497 0.332 -1.817 1.00 3.40 C ATOM 357 CD2 PHE A 25 -1.975 -1.373 -2.591 1.00 3.02 C ATOM 358 CE1 PHE A 25 -0.852 1.130 -2.889 1.00 4.43 C ATOM 359 CE2 PHE A 25 -2.334 -0.579 -3.664 1.00 4.06 C ATOM 360 CZ PHE A 25 -1.775 0.668 -3.816 1.00 4.66 C ATOM 0 H PHE A 25 -2.301 -3.435 0.643 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.787 -1.064 1.523 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.396 -1.644 -0.280 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.792 -2.838 -0.767 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.222 0.694 -1.097 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -2.417 -2.352 -2.479 1.00 3.02 H new ATOM 0 HE1 PHE A 25 -0.412 2.110 -3.004 1.00 4.43 H new ATOM 0 HE2 PHE A 25 -3.054 -0.939 -4.384 1.00 4.06 H new ATOM 0 HZ PHE A 25 -2.054 1.287 -4.656 1.00 4.66 H new ATOM 370 N GLN A 26 -3.796 -1.133 0.291 1.00 1.20 N ATOM 371 CA GLN A 26 -4.992 -0.344 0.024 1.00 1.44 C ATOM 372 C GLN A 26 -6.092 -0.681 1.026 1.00 1.38 C ATOM 373 O GLN A 26 -6.934 0.160 1.345 1.00 1.69 O ATOM 374 CB GLN A 26 -5.491 -0.592 -1.401 1.00 1.78 C ATOM 375 CG GLN A 26 -5.832 -2.048 -1.679 1.00 2.32 C ATOM 376 CD GLN A 26 -6.379 -2.266 -3.077 1.00 2.63 C ATOM 377 OE1 GLN A 26 -6.189 -3.327 -3.671 1.00 2.84 O ATOM 378 NE2 GLN A 26 -7.069 -1.261 -3.610 1.00 3.30 N ATOM 0 H GLN A 26 -3.946 -2.142 0.273 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.734 0.710 0.128 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -6.375 0.021 -1.580 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -4.728 -0.264 -2.107 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.939 -2.658 -1.544 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -6.565 -2.391 -0.949 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -7.203 -0.398 -3.083 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -7.464 -1.353 -4.546 1.00 3.30 H new ATOM 387 N ARG A 27 -6.076 -1.918 1.516 1.00 1.20 N ATOM 388 CA ARG A 27 -7.068 -2.378 2.486 1.00 1.45 C ATOM 389 C ARG A 27 -8.481 -2.253 1.924 1.00 1.35 C ATOM 390 O ARG A 27 -9.210 -1.315 2.251 1.00 1.64 O ATOM 391 CB ARG A 27 -6.947 -1.587 3.790 1.00 2.15 C ATOM 392 CG ARG A 27 -5.599 -1.743 4.471 1.00 3.08 C ATOM 393 CD ARG A 27 -5.519 -0.925 5.748 1.00 3.84 C ATOM 394 NE ARG A 27 -5.677 0.505 5.494 1.00 4.47 N ATOM 395 CZ ARG A 27 -5.734 1.423 6.456 1.00 5.31 C ATOM 396 NH1 ARG A 27 -5.654 1.059 7.729 1.00 5.62 N ATOM 397 NH2 ARG A 27 -5.879 2.703 6.143 1.00 6.11 N ATOM 0 H ARG A 27 -5.385 -2.622 1.257 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.874 -3.430 2.693 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -7.120 -0.531 3.582 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.731 -1.910 4.475 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -5.426 -2.794 4.701 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -4.808 -1.432 3.789 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -6.292 -1.258 6.440 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -4.559 -1.103 6.233 1.00 3.84 H new ATOM 0 HE ARG A 27 -5.748 0.817 4.526 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -5.549 0.074 7.972 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -5.698 1.764 8.465 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -5.947 2.984 5.165 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -5.923 3.407 6.880 1.00 6.11 H new