USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 116 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 131 CYS SG : rot 180:sc= 0.0909 USER MOD Set 1.2: A 134 CYS SG : rot -80:sc= 0.0531 USER MOD Single : A 122 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 127 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-3.1!) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 132 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LYS A 122 10.550 -6.938 9.766 1.00 0.00 N ATOM 225 CA LYS A 122 10.058 -6.618 11.101 1.00 0.00 C ATOM 226 C LYS A 122 11.147 -6.857 12.143 1.00 0.00 C ATOM 227 O LYS A 122 11.803 -7.899 12.142 1.00 0.00 O ATOM 228 CB LYS A 122 8.851 -7.513 11.405 1.00 0.00 C ATOM 229 CG LYS A 122 8.403 -7.473 12.860 1.00 0.00 C ATOM 230 CD LYS A 122 7.264 -8.447 13.119 1.00 0.00 C ATOM 231 CE LYS A 122 7.129 -8.766 14.600 1.00 0.00 C ATOM 232 NZ LYS A 122 6.776 -10.194 14.830 1.00 0.00 N ATOM 0 HA LYS A 122 9.769 -5.568 11.139 1.00 0.00 H new ATOM 0 HB2 LYS A 122 8.018 -7.211 10.770 1.00 0.00 H new ATOM 0 HB3 LYS A 122 9.097 -8.541 11.139 1.00 0.00 H new ATOM 0 HG2 LYS A 122 9.245 -7.716 13.508 1.00 0.00 H new ATOM 0 HG3 LYS A 122 8.085 -6.463 13.116 1.00 0.00 H new ATOM 0 HD2 LYS A 122 6.330 -8.023 12.751 1.00 0.00 H new ATOM 0 HD3 LYS A 122 7.437 -9.368 12.562 1.00 0.00 H new ATOM 0 HE2 LYS A 122 8.066 -8.537 15.108 1.00 0.00 H new ATOM 0 HE3 LYS A 122 6.364 -8.127 15.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 6.693 -10.371 15.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 5.869 -10.406 14.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 7.519 -10.804 14.432 1.00 0.00 H new ATOM 246 N GLU A 123 11.280 -5.921 13.076 1.00 0.00 N ATOM 247 CA GLU A 123 12.257 -6.055 14.157 1.00 0.00 C ATOM 248 C GLU A 123 11.568 -5.786 15.487 1.00 0.00 C ATOM 249 O GLU A 123 10.828 -4.810 15.609 1.00 0.00 O ATOM 250 CB GLU A 123 13.370 -5.026 13.947 1.00 0.00 C ATOM 251 CG GLU A 123 14.598 -5.592 13.255 1.00 0.00 C ATOM 252 CD GLU A 123 14.643 -5.255 11.777 1.00 0.00 C ATOM 253 OE1 GLU A 123 14.978 -4.099 11.442 1.00 0.00 O ATOM 254 OE2 GLU A 123 14.341 -6.146 10.955 1.00 0.00 O ATOM 0 H GLU A 123 10.728 -5.064 13.108 1.00 0.00 H new ATOM 0 HA GLU A 123 12.677 -7.061 14.159 1.00 0.00 H new ATOM 0 HB2 GLU A 123 12.980 -4.197 13.357 1.00 0.00 H new ATOM 0 HB3 GLU A 123 13.664 -4.618 14.914 1.00 0.00 H new ATOM 0 HG2 GLU A 123 15.494 -5.205 13.739 1.00 0.00 H new ATOM 0 HG3 GLU A 123 14.612 -6.675 13.377 1.00 0.00 H new ATOM 261 N GLY A 124 11.845 -6.590 16.501 1.00 0.00 N ATOM 262 CA GLY A 124 11.237 -6.355 17.802 1.00 0.00 C ATOM 263 C GLY A 124 9.711 -6.382 17.756 1.00 0.00 C ATOM 264 O GLY A 124 9.105 -7.451 17.831 1.00 0.00 O ATOM 0 H GLY A 124 12.472 -7.393 16.453 1.00 0.00 H new ATOM 0 HA2 GLY A 124 11.588 -7.111 18.504 1.00 0.00 H new ATOM 0 HA3 GLY A 124 11.567 -5.389 18.183 1.00 0.00 H new ATOM 268 N ARG A 125 9.087 -5.204 17.640 1.00 0.00 N ATOM 269 CA ARG A 125 7.622 -5.109 17.596 1.00 0.00 C ATOM 270 C ARG A 125 7.155 -3.976 16.675 1.00 0.00 C ATOM 271 O ARG A 125 6.159 -3.307 16.946 1.00 0.00 O ATOM 272 CB ARG A 125 7.060 -4.896 19.005 1.00 0.00 C ATOM 273 CG ARG A 125 7.896 -3.958 19.861 1.00 0.00 C ATOM 274 CD ARG A 125 8.852 -4.727 20.759 1.00 0.00 C ATOM 275 NE ARG A 125 10.008 -3.922 21.146 1.00 0.00 N ATOM 276 CZ ARG A 125 9.989 -3.014 22.119 1.00 0.00 C ATOM 277 NH1 ARG A 125 8.874 -2.790 22.804 1.00 0.00 N ATOM 278 NH2 ARG A 125 11.085 -2.329 22.408 1.00 0.00 N ATOM 0 H ARG A 125 9.570 -4.308 17.575 1.00 0.00 H new ATOM 0 HA ARG A 125 7.245 -6.049 17.193 1.00 0.00 H new ATOM 0 HB2 ARG A 125 6.048 -4.498 18.927 1.00 0.00 H new ATOM 0 HB3 ARG A 125 6.985 -5.861 19.506 1.00 0.00 H new ATOM 0 HG2 ARG A 125 8.462 -3.284 19.218 1.00 0.00 H new ATOM 0 HG3 ARG A 125 7.239 -3.339 20.472 1.00 0.00 H new ATOM 0 HD2 ARG A 125 8.323 -5.056 21.654 1.00 0.00 H new ATOM 0 HD3 ARG A 125 9.192 -5.624 20.242 1.00 0.00 H new ATOM 0 HE ARG A 125 10.882 -4.064 20.640 1.00 0.00 H new ATOM 0 HH11 ARG A 125 8.027 -3.315 22.585 1.00 0.00 H new ATOM 0 HH12 ARG A 125 8.864 -2.093 23.549 1.00 0.00 H new ATOM 0 HH21 ARG A 125 11.944 -2.497 21.885 1.00 0.00 H new ATOM 0 HH22 ARG A 125 11.070 -1.633 23.154 1.00 0.00 H new ATOM 292 N VAL A 126 7.892 -3.774 15.592 1.00 0.00 N ATOM 293 CA VAL A 126 7.607 -2.753 14.617 1.00 0.00 C ATOM 294 C VAL A 126 7.716 -3.366 13.228 1.00 0.00 C ATOM 295 O VAL A 126 8.672 -4.079 12.914 1.00 0.00 O ATOM 296 CB VAL A 126 8.645 -1.620 14.723 1.00 0.00 C ATOM 297 CG1 VAL A 126 8.292 -0.479 13.781 1.00 0.00 C ATOM 298 CG2 VAL A 126 8.751 -1.124 16.157 1.00 0.00 C ATOM 0 H VAL A 126 8.718 -4.330 15.370 1.00 0.00 H new ATOM 0 HA VAL A 126 6.608 -2.355 14.794 1.00 0.00 H new ATOM 0 HB VAL A 126 9.617 -2.016 14.427 1.00 0.00 H new ATOM 0 HG11 VAL A 126 9.037 0.311 13.871 1.00 0.00 H new ATOM 0 HG12 VAL A 126 8.275 -0.846 12.755 1.00 0.00 H new ATOM 0 HG13 VAL A 126 7.310 -0.083 14.041 1.00 0.00 H new ATOM 0 HG21 VAL A 126 9.489 -0.324 16.212 1.00 0.00 H new ATOM 0 HG22 VAL A 126 7.782 -0.747 16.484 1.00 0.00 H new ATOM 0 HG23 VAL A 126 9.058 -1.945 16.804 1.00 0.00 H new ATOM 308 N HIS A 127 6.765 -3.021 12.390 1.00 0.00 N ATOM 309 CA HIS A 127 6.735 -3.490 11.008 1.00 0.00 C ATOM 310 C HIS A 127 7.042 -2.347 10.045 1.00 0.00 C ATOM 311 O HIS A 127 6.489 -1.254 10.161 1.00 0.00 O ATOM 312 CB HIS A 127 5.338 -4.042 10.707 1.00 0.00 C ATOM 313 CG HIS A 127 4.736 -4.808 11.842 1.00 0.00 C ATOM 314 ND1 HIS A 127 5.414 -5.795 12.524 1.00 0.00 N ATOM 315 CD2 HIS A 127 3.515 -4.723 12.423 1.00 0.00 C ATOM 316 CE1 HIS A 127 4.638 -6.285 13.473 1.00 0.00 C ATOM 317 NE2 HIS A 127 3.481 -5.651 13.434 1.00 0.00 N ATOM 0 H HIS A 127 5.988 -2.409 12.639 1.00 0.00 H new ATOM 0 HA HIS A 127 7.489 -4.266 10.878 1.00 0.00 H new ATOM 0 HB2 HIS A 127 4.678 -3.214 10.449 1.00 0.00 H new ATOM 0 HB3 HIS A 127 5.394 -4.690 9.832 1.00 0.00 H new ATOM 0 HD2 HIS A 127 2.717 -4.051 12.143 1.00 0.00 H new ATOM 0 HE1 HIS A 127 4.905 -7.071 14.164 1.00 0.00 H new ATOM 0 HE2 HIS A 127 2.690 -5.823 14.054 1.00 0.00 H new ATOM 325 N LEU A 128 7.859 -2.641 9.042 1.00 0.00 N ATOM 326 CA LEU A 128 8.208 -1.686 8.019 1.00 0.00 C ATOM 327 C LEU A 128 7.984 -2.334 6.664 1.00 0.00 C ATOM 328 O LEU A 128 8.390 -3.472 6.428 1.00 0.00 O ATOM 329 CB LEU A 128 9.684 -1.312 8.167 1.00 0.00 C ATOM 330 CG LEU A 128 10.117 -0.068 7.389 1.00 0.00 C ATOM 331 CD1 LEU A 128 9.665 1.194 8.107 1.00 0.00 C ATOM 332 CD2 LEU A 128 11.625 -0.062 7.193 1.00 0.00 C ATOM 0 H LEU A 128 8.296 -3.555 8.922 1.00 0.00 H new ATOM 0 HA LEU A 128 7.596 -0.788 8.111 1.00 0.00 H new ATOM 0 HB2 LEU A 128 9.899 -1.154 9.224 1.00 0.00 H new ATOM 0 HB3 LEU A 128 10.292 -2.156 7.841 1.00 0.00 H new ATOM 0 HG LEU A 128 9.643 -0.092 6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 128 9.982 2.069 7.539 1.00 0.00 H new ATOM 0 HD12 LEU A 128 8.579 1.193 8.196 1.00 0.00 H new ATOM 0 HD13 LEU A 128 10.110 1.226 9.101 1.00 0.00 H new ATOM 0 HD21 LEU A 128 11.916 0.830 6.638 1.00 0.00 H new ATOM 0 HD22 LEU A 128 12.118 -0.061 8.165 1.00 0.00 H new ATOM 0 HD23 LEU A 128 11.923 -0.950 6.635 1.00 0.00 H new ATOM 344 N LEU A 129 7.407 -1.575 5.759 1.00 0.00 N ATOM 345 CA LEU A 129 7.171 -2.040 4.414 1.00 0.00 C ATOM 346 C LEU A 129 7.966 -1.193 3.441 1.00 0.00 C ATOM 347 O LEU A 129 7.965 0.036 3.508 1.00 0.00 O ATOM 348 CB LEU A 129 5.678 -1.926 4.103 1.00 0.00 C ATOM 349 CG LEU A 129 5.286 -2.302 2.673 1.00 0.00 C ATOM 350 CD1 LEU A 129 5.450 -3.797 2.451 1.00 0.00 C ATOM 351 CD2 LEU A 129 3.856 -1.872 2.383 1.00 0.00 C ATOM 0 H LEU A 129 7.090 -0.622 5.936 1.00 0.00 H new ATOM 0 HA LEU A 129 7.484 -3.080 4.319 1.00 0.00 H new ATOM 0 HB2 LEU A 129 5.128 -2.565 4.794 1.00 0.00 H new ATOM 0 HB3 LEU A 129 5.360 -0.901 4.294 1.00 0.00 H new ATOM 0 HG LEU A 129 5.949 -1.778 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 129 5.167 -4.046 1.428 1.00 0.00 H new ATOM 0 HD12 LEU A 129 6.490 -4.078 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 129 4.811 -4.340 3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 129 3.593 -2.147 1.361 1.00 0.00 H new ATOM 0 HD22 LEU A 129 3.179 -2.368 3.078 1.00 0.00 H new ATOM 0 HD23 LEU A 129 3.770 -0.792 2.501 1.00 0.00 H new ATOM 363 N LYS A 130 8.577 -1.862 2.502 1.00 0.00 N ATOM 364 CA LYS A 130 9.350 -1.226 1.465 1.00 0.00 C ATOM 365 C LYS A 130 8.917 -1.771 0.117 1.00 0.00 C ATOM 366 O LYS A 130 8.784 -2.981 -0.069 1.00 0.00 O ATOM 367 CB LYS A 130 10.831 -1.537 1.684 1.00 0.00 C ATOM 368 CG LYS A 130 11.766 -0.494 1.091 1.00 0.00 C ATOM 369 CD LYS A 130 12.871 -1.137 0.268 1.00 0.00 C ATOM 370 CE LYS A 130 14.150 -0.317 0.318 1.00 0.00 C ATOM 371 NZ LYS A 130 15.021 -0.716 1.459 1.00 0.00 N ATOM 0 H LYS A 130 8.553 -2.879 2.433 1.00 0.00 H new ATOM 0 HA LYS A 130 9.192 -0.148 1.493 1.00 0.00 H new ATOM 0 HB2 LYS A 130 11.022 -1.618 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 130 11.059 -2.508 1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 130 11.196 0.192 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 130 12.206 0.099 1.893 1.00 0.00 H new ATOM 0 HD2 LYS A 130 13.067 -2.142 0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 130 12.543 -1.240 -0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 130 14.697 -0.440 -0.617 1.00 0.00 H new ATOM 0 HE3 LYS A 130 13.900 0.740 0.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 15.883 -0.134 1.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 14.509 -0.575 2.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 15.281 -1.719 1.364 1.00 0.00 H new ATOM 385 N CYS A 131 8.791 -0.880 -0.837 1.00 0.00 N ATOM 386 CA CYS A 131 8.449 -1.244 -2.188 1.00 0.00 C ATOM 387 C CYS A 131 9.576 -0.793 -3.082 1.00 0.00 C ATOM 388 O CYS A 131 10.047 0.351 -2.976 1.00 0.00 O ATOM 389 CB CYS A 131 7.149 -0.542 -2.591 1.00 0.00 C ATOM 390 SG CYS A 131 6.563 -0.955 -4.270 1.00 0.00 S ATOM 0 H CYS A 131 8.924 0.121 -0.696 1.00 0.00 H new ATOM 0 HA CYS A 131 8.304 -2.321 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 131 6.371 -0.802 -1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 131 7.296 0.536 -2.525 1.00 0.00 H new ATOM 0 HG CYS A 131 5.459 -0.314 -4.514 1.00 0.00 H new ATOM 395 N MET A 132 9.960 -1.662 -4.000 1.00 0.00 N ATOM 396 CA MET A 132 11.008 -1.336 -4.932 1.00 0.00 C ATOM 397 C MET A 132 10.432 -1.145 -6.317 1.00 0.00 C ATOM 398 O MET A 132 9.676 -1.978 -6.828 1.00 0.00 O ATOM 399 CB MET A 132 12.054 -2.454 -4.947 1.00 0.00 C ATOM 400 CG MET A 132 13.473 -1.960 -4.721 1.00 0.00 C ATOM 401 SD MET A 132 14.072 -0.923 -6.069 1.00 0.00 S ATOM 402 CE MET A 132 14.811 0.428 -5.154 1.00 0.00 C ATOM 0 H MET A 132 9.560 -2.593 -4.115 1.00 0.00 H new ATOM 0 HA MET A 132 11.484 -0.407 -4.620 1.00 0.00 H new ATOM 0 HB2 MET A 132 11.805 -3.184 -4.177 1.00 0.00 H new ATOM 0 HB3 MET A 132 12.006 -2.972 -5.905 1.00 0.00 H new ATOM 0 HG2 MET A 132 13.513 -1.396 -3.789 1.00 0.00 H new ATOM 0 HG3 MET A 132 14.137 -2.816 -4.604 1.00 0.00 H new ATOM 0 HE1 MET A 132 15.227 1.155 -5.851 1.00 0.00 H new ATOM 0 HE2 MET A 132 14.051 0.909 -4.539 1.00 0.00 H new ATOM 0 HE3 MET A 132 15.605 0.043 -4.515 1.00 0.00 H new ATOM 412 N ALA A 133 10.838 -0.028 -6.897 1.00 0.00 N ATOM 413 CA ALA A 133 10.432 0.406 -8.237 1.00 0.00 C ATOM 414 C ALA A 133 10.046 1.871 -8.164 1.00 0.00 C ATOM 415 O ALA A 133 10.348 2.665 -9.055 1.00 0.00 O ATOM 416 CB ALA A 133 9.273 -0.419 -8.785 1.00 0.00 C ATOM 0 H ALA A 133 11.477 0.625 -6.442 1.00 0.00 H new ATOM 0 HA ALA A 133 11.268 0.260 -8.920 1.00 0.00 H new ATOM 0 HB1 ALA A 133 9.009 -0.059 -9.779 1.00 0.00 H new ATOM 0 HB2 ALA A 133 9.568 -1.467 -8.844 1.00 0.00 H new ATOM 0 HB3 ALA A 133 8.412 -0.322 -8.123 1.00 0.00 H new ATOM 422 N CYS A 134 9.395 2.214 -7.059 1.00 0.00 N ATOM 423 CA CYS A 134 8.972 3.577 -6.791 1.00 0.00 C ATOM 424 C CYS A 134 9.731 4.130 -5.585 1.00 0.00 C ATOM 425 O CYS A 134 9.677 5.326 -5.300 1.00 0.00 O ATOM 426 CB CYS A 134 7.465 3.616 -6.520 1.00 0.00 C ATOM 427 SG CYS A 134 6.968 2.798 -4.966 1.00 0.00 S ATOM 0 H CYS A 134 9.147 1.551 -6.324 1.00 0.00 H new ATOM 0 HA CYS A 134 9.191 4.193 -7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 134 7.138 4.655 -6.492 1.00 0.00 H new ATOM 0 HB3 CYS A 134 6.944 3.141 -7.351 1.00 0.00 H new ATOM 0 HG CYS A 134 6.927 1.511 -5.147 1.00 0.00 H new ATOM 432 N GLY A 135 10.429 3.242 -4.870 1.00 0.00 N ATOM 433 CA GLY A 135 11.174 3.651 -3.697 1.00 0.00 C ATOM 434 C GLY A 135 10.272 4.278 -2.660 1.00 0.00 C ATOM 435 O GLY A 135 10.359 5.477 -2.397 1.00 0.00 O ATOM 0 H GLY A 135 10.488 2.247 -5.088 1.00 0.00 H new ATOM 0 HA2 GLY A 135 11.680 2.787 -3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 135 11.948 4.362 -3.986 1.00 0.00 H new ATOM 439 N ALA A 136 9.382 3.475 -2.082 1.00 0.00 N ATOM 440 CA ALA A 136 8.446 3.997 -1.086 1.00 0.00 C ATOM 441 C ALA A 136 8.552 3.246 0.235 1.00 0.00 C ATOM 442 O ALA A 136 8.569 2.017 0.259 1.00 0.00 O ATOM 443 CB ALA A 136 7.035 3.866 -1.639 1.00 0.00 C ATOM 0 H ALA A 136 9.288 2.479 -2.280 1.00 0.00 H new ATOM 0 HA ALA A 136 8.689 5.041 -0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 136 6.321 4.250 -0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 136 6.952 4.437 -2.564 1.00 0.00 H new ATOM 0 HB3 ALA A 136 6.819 2.817 -1.840 1.00 0.00 H new