USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 125 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 16 ASN : amide:sc= 0.436 X(o=0.44,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -138:sc= 0.0349 (180deg=-0.0323) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 1.467 10.748 3.244 1.00 0.00 N ATOM 225 CA LEU A 15 0.491 9.891 3.989 1.00 0.00 C ATOM 226 C LEU A 15 0.966 9.726 5.444 1.00 0.00 C ATOM 227 O LEU A 15 2.053 9.224 5.695 1.00 0.00 O ATOM 228 CB LEU A 15 0.429 8.519 3.279 1.00 0.00 C ATOM 229 CG LEU A 15 -0.971 7.878 3.371 1.00 0.00 C ATOM 230 CD1 LEU A 15 -2.062 8.863 2.933 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.016 6.653 2.448 1.00 0.00 C ATOM 0 HA LEU A 15 -0.500 10.346 4.002 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.702 8.641 2.231 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.164 7.848 3.724 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.154 7.594 4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.038 8.383 3.009 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.039 9.742 3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.886 9.166 1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.002 6.191 2.504 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.819 6.963 1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.259 5.933 2.761 1.00 0.00 H new ATOM 243 N ASN A 16 0.158 10.155 6.398 1.00 0.00 N ATOM 244 CA ASN A 16 0.536 10.045 7.856 1.00 0.00 C ATOM 245 C ASN A 16 0.499 8.572 8.320 1.00 0.00 C ATOM 246 O ASN A 16 0.100 7.690 7.577 1.00 0.00 O ATOM 247 CB ASN A 16 -0.443 10.877 8.704 1.00 0.00 C ATOM 248 CG ASN A 16 0.020 12.337 8.741 1.00 0.00 C ATOM 249 OD1 ASN A 16 0.795 12.714 9.595 1.00 0.00 O ATOM 250 ND2 ASN A 16 -0.419 13.179 7.846 1.00 0.00 N ATOM 0 H ASN A 16 -0.754 10.580 6.227 1.00 0.00 H new ATOM 0 HA ASN A 16 1.550 10.424 7.983 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.447 10.814 8.285 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.495 10.476 9.716 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.111 14.151 7.866 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.071 12.865 7.127 1.00 0.00 H new ATOM 257 N SER A 17 0.914 8.306 9.551 1.00 0.00 N ATOM 258 CA SER A 17 0.913 6.892 10.091 1.00 0.00 C ATOM 259 C SER A 17 -0.512 6.322 10.124 1.00 0.00 C ATOM 260 O SER A 17 -0.745 5.197 9.718 1.00 0.00 O ATOM 261 CB SER A 17 1.527 6.858 11.503 1.00 0.00 C ATOM 262 OG SER A 17 0.848 7.781 12.351 1.00 0.00 O ATOM 0 H SER A 17 1.254 9.010 10.206 1.00 0.00 H new ATOM 0 HA SER A 17 1.517 6.274 9.427 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.456 5.852 11.916 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.587 7.108 11.454 1.00 0.00 H new ATOM 0 HG SER A 17 1.243 7.753 13.248 1.00 0.00 H new ATOM 268 N MET A 18 -1.449 7.110 10.588 1.00 0.00 N ATOM 269 CA MET A 18 -2.892 6.674 10.657 1.00 0.00 C ATOM 270 C MET A 18 -3.551 6.678 9.260 1.00 0.00 C ATOM 271 O MET A 18 -4.509 5.960 9.022 1.00 0.00 O ATOM 272 CB MET A 18 -3.667 7.604 11.603 1.00 0.00 C ATOM 273 CG MET A 18 -4.857 6.852 12.207 1.00 0.00 C ATOM 274 SD MET A 18 -5.753 7.946 13.336 1.00 0.00 S ATOM 275 CE MET A 18 -6.893 6.705 13.992 1.00 0.00 C ATOM 0 H MET A 18 -1.279 8.056 10.930 1.00 0.00 H new ATOM 0 HA MET A 18 -2.921 5.653 11.038 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.010 7.961 12.396 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.017 8.482 11.059 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.522 6.506 11.415 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.509 5.968 12.741 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.554 7.169 14.724 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.487 6.290 13.178 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.326 5.907 14.471 1.00 0.00 H new ATOM 285 N GLU A 19 -3.032 7.463 8.350 1.00 0.00 N ATOM 286 CA GLU A 19 -3.588 7.526 6.953 1.00 0.00 C ATOM 287 C GLU A 19 -3.015 6.369 6.114 1.00 0.00 C ATOM 288 O GLU A 19 -3.716 5.788 5.303 1.00 0.00 O ATOM 289 CB GLU A 19 -3.192 8.850 6.283 1.00 0.00 C ATOM 290 CG GLU A 19 -3.723 10.047 7.086 1.00 0.00 C ATOM 291 CD GLU A 19 -3.545 11.335 6.271 1.00 0.00 C ATOM 292 OE1 GLU A 19 -2.408 11.741 6.072 1.00 0.00 O ATOM 293 OE2 GLU A 19 -4.546 11.894 5.861 1.00 0.00 O ATOM 0 H GLU A 19 -2.233 8.075 8.514 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.674 7.451 7.010 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.107 8.912 6.203 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.588 8.882 5.268 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.776 9.899 7.325 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.190 10.128 8.033 1.00 0.00 H new ATOM 300 N ARG A 20 -1.739 6.052 6.294 1.00 0.00 N ATOM 301 CA ARG A 20 -1.091 4.957 5.501 1.00 0.00 C ATOM 302 C ARG A 20 -1.565 3.582 5.948 1.00 0.00 C ATOM 303 O ARG A 20 -1.855 2.746 5.130 1.00 0.00 O ATOM 304 CB ARG A 20 0.445 5.066 5.607 1.00 0.00 C ATOM 305 CG ARG A 20 1.123 4.672 4.282 1.00 0.00 C ATOM 306 CD ARG A 20 0.769 3.228 3.909 1.00 0.00 C ATOM 307 NE ARG A 20 1.785 2.686 2.965 1.00 0.00 N ATOM 308 CZ ARG A 20 2.497 1.649 3.305 1.00 0.00 C ATOM 309 NH1 ARG A 20 3.429 1.776 4.218 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.276 0.490 2.734 1.00 0.00 N ATOM 0 H ARG A 20 -1.123 6.514 6.963 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.385 5.077 4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.723 6.086 5.871 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.804 4.420 6.408 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.805 5.348 3.488 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.204 4.776 4.374 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.728 2.611 4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.220 3.193 3.452 1.00 0.00 H new ATOM 0 HE ARG A 20 1.923 3.125 2.055 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.593 2.682 4.657 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.990 0.969 4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.548 0.401 2.025 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.832 -0.323 2.999 1.00 0.00 H new ATOM 324 N VAL A 21 -1.662 3.359 7.219 1.00 0.00 N ATOM 325 CA VAL A 21 -2.151 2.027 7.757 1.00 0.00 C ATOM 326 C VAL A 21 -3.528 1.667 7.147 1.00 0.00 C ATOM 327 O VAL A 21 -3.778 0.524 6.811 1.00 0.00 O ATOM 328 CB VAL A 21 -2.225 2.103 9.298 1.00 0.00 C ATOM 329 CG1 VAL A 21 -3.150 3.254 9.715 1.00 0.00 C ATOM 330 CG2 VAL A 21 -2.750 0.782 9.881 1.00 0.00 C ATOM 0 H VAL A 21 -1.424 4.043 7.938 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.453 1.239 7.474 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.222 2.281 9.686 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.200 3.305 10.803 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.759 4.194 9.325 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.149 3.082 9.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.795 0.856 10.968 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.748 0.583 9.490 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.081 -0.031 9.600 1.00 0.00 H new ATOM 340 N GLU A 22 -4.376 2.650 6.971 1.00 0.00 N ATOM 341 CA GLU A 22 -5.724 2.428 6.344 1.00 0.00 C ATOM 342 C GLU A 22 -5.533 2.321 4.816 1.00 0.00 C ATOM 343 O GLU A 22 -6.074 1.431 4.191 1.00 0.00 O ATOM 344 CB GLU A 22 -6.662 3.604 6.703 1.00 0.00 C ATOM 345 CG GLU A 22 -8.047 3.465 6.020 1.00 0.00 C ATOM 346 CD GLU A 22 -8.622 2.040 6.164 1.00 0.00 C ATOM 347 OE1 GLU A 22 -8.793 1.585 7.285 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.888 1.434 5.143 1.00 0.00 O ATOM 0 H GLU A 22 -4.191 3.616 7.239 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.177 1.510 6.717 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.793 3.648 7.784 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.200 4.543 6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.741 4.182 6.458 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.957 3.714 4.963 1.00 0.00 H new ATOM 355 N TRP A 23 -4.732 3.206 4.232 1.00 0.00 N ATOM 356 CA TRP A 23 -4.439 3.168 2.752 1.00 0.00 C ATOM 357 C TRP A 23 -3.843 1.789 2.385 1.00 0.00 C ATOM 358 O TRP A 23 -4.298 1.148 1.466 1.00 0.00 O ATOM 359 CB TRP A 23 -3.417 4.280 2.431 1.00 0.00 C ATOM 360 CG TRP A 23 -3.026 4.257 0.983 1.00 0.00 C ATOM 361 CD1 TRP A 23 -3.670 4.908 -0.011 1.00 0.00 C ATOM 362 CD2 TRP A 23 -1.904 3.563 0.357 1.00 0.00 C ATOM 363 NE1 TRP A 23 -3.020 4.655 -1.203 1.00 0.00 N ATOM 364 CE2 TRP A 23 -1.926 3.834 -1.027 1.00 0.00 C ATOM 365 CE3 TRP A 23 -0.883 2.733 0.852 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.971 3.302 -1.891 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.081 2.197 -0.014 1.00 0.00 C ATOM 368 CH2 TRP A 23 0.036 2.480 -1.383 1.00 0.00 C ATOM 0 H TRP A 23 -4.264 3.963 4.731 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.353 3.325 2.179 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.843 5.252 2.680 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.530 4.153 3.052 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.549 5.525 0.107 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.314 5.030 -2.105 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.841 2.506 1.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.010 3.524 -2.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.862 1.563 0.378 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.780 2.063 -2.046 1.00 0.00 H new ATOM 379 N LEU A 24 -2.837 1.358 3.126 1.00 0.00 N ATOM 380 CA LEU A 24 -2.160 0.034 2.906 1.00 0.00 C ATOM 381 C LEU A 24 -3.172 -1.109 3.164 1.00 0.00 C ATOM 382 O LEU A 24 -3.281 -2.026 2.364 1.00 0.00 O ATOM 383 CB LEU A 24 -0.937 -0.029 3.874 1.00 0.00 C ATOM 384 CG LEU A 24 -0.538 -1.464 4.267 1.00 0.00 C ATOM 385 CD1 LEU A 24 -0.122 -2.270 3.029 1.00 0.00 C ATOM 386 CD2 LEU A 24 0.643 -1.405 5.241 1.00 0.00 C ATOM 0 H LEU A 24 -2.447 1.893 3.902 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.808 -0.078 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.085 0.460 3.402 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.169 0.535 4.777 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.395 -1.951 4.733 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.156 -3.280 3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.955 -2.316 2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.729 -1.787 2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.932 -2.417 5.524 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.486 -0.908 4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.353 -0.848 6.132 1.00 0.00 H new ATOM 398 N ARG A 25 -3.921 -1.040 4.259 1.00 0.00 N ATOM 399 CA ARG A 25 -4.949 -2.096 4.580 1.00 0.00 C ATOM 400 C ARG A 25 -5.997 -2.163 3.442 1.00 0.00 C ATOM 401 O ARG A 25 -6.341 -3.240 2.982 1.00 0.00 O ATOM 402 CB ARG A 25 -5.627 -1.745 5.919 1.00 0.00 C ATOM 403 CG ARG A 25 -6.682 -2.801 6.295 1.00 0.00 C ATOM 404 CD ARG A 25 -8.012 -2.111 6.624 1.00 0.00 C ATOM 405 NE ARG A 25 -8.562 -1.460 5.396 1.00 0.00 N ATOM 406 CZ ARG A 25 -9.600 -1.963 4.786 1.00 0.00 C ATOM 407 NH1 ARG A 25 -9.444 -2.941 3.924 1.00 0.00 N ATOM 408 NH2 ARG A 25 -10.792 -1.477 5.031 1.00 0.00 N ATOM 0 H ARG A 25 -3.859 -0.289 4.946 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.469 -3.071 4.667 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.875 -1.680 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.098 -0.765 5.847 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.819 -3.501 5.471 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.340 -3.381 7.153 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.724 -2.840 7.011 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.862 -1.366 7.406 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.122 -0.615 5.032 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.512 -3.307 3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.255 -3.335 3.447 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.904 -0.711 5.695 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.608 -1.865 4.558 1.00 0.00 H new ATOM 422 N LYS A 26 -6.481 -1.019 2.978 1.00 0.00 N ATOM 423 CA LYS A 26 -7.483 -0.999 1.857 1.00 0.00 C ATOM 424 C LYS A 26 -6.797 -1.361 0.524 1.00 0.00 C ATOM 425 O LYS A 26 -7.417 -1.969 -0.324 1.00 0.00 O ATOM 426 CB LYS A 26 -8.130 0.396 1.736 1.00 0.00 C ATOM 427 CG LYS A 26 -9.589 0.359 2.230 1.00 0.00 C ATOM 428 CD LYS A 26 -10.440 -0.608 1.383 1.00 0.00 C ATOM 429 CE LYS A 26 -10.985 0.108 0.137 1.00 0.00 C ATOM 430 NZ LYS A 26 -10.196 -0.298 -1.064 1.00 0.00 N ATOM 0 H LYS A 26 -6.220 -0.099 3.333 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.257 -1.734 2.078 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.561 1.119 2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.099 0.729 0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.614 0.050 3.275 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.017 1.360 2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.837 -1.465 1.083 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.267 -0.993 1.980 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.037 -0.141 -0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.928 1.188 0.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.010 0.537 -1.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.293 -0.715 -0.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.734 -0.999 -1.613 1.00 0.00 H new ATOM 444 N LYS A 27 -5.524 -0.999 0.342 1.00 0.00 N ATOM 445 CA LYS A 27 -4.781 -1.326 -0.935 1.00 0.00 C ATOM 446 C LYS A 27 -4.738 -2.841 -1.178 1.00 0.00 C ATOM 447 O LYS A 27 -4.781 -3.289 -2.313 1.00 0.00 O ATOM 448 CB LYS A 27 -3.351 -0.757 -0.888 1.00 0.00 C ATOM 449 CG LYS A 27 -2.978 -0.180 -2.262 1.00 0.00 C ATOM 450 CD LYS A 27 -3.389 1.298 -2.343 1.00 0.00 C ATOM 451 CE LYS A 27 -4.770 1.445 -2.994 1.00 0.00 C ATOM 452 NZ LYS A 27 -5.768 1.893 -1.975 1.00 0.00 N ATOM 0 H LYS A 27 -4.973 -0.489 1.032 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.319 -0.862 -1.762 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.283 0.020 -0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.647 -1.540 -0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.905 -0.277 -2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.474 -0.747 -3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.406 1.731 -1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.650 1.855 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.722 2.166 -3.810 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.081 0.494 -3.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.702 1.991 -2.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.823 1.190 -1.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.475 2.810 -1.582 1.00 0.00 H new