USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 14 HIS : no HD1:sc= 0 X(o=-0.027,f=-0.28) USER MOD Set 1.2: A 18 ASN : amide:sc= -0.0273 K(o=-0.027,f=-1.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 11.695 -0.301 1.598 1.00 49.71 N ATOM 150 CA PRO A 11 11.754 -0.788 2.971 1.00 50.02 C ATOM 151 C PRO A 11 13.146 -0.602 3.562 1.00 50.51 C ATOM 152 O PRO A 11 13.295 -0.388 4.765 1.00 49.49 O ATOM 153 CB PRO A 11 11.365 -2.272 2.860 1.00 49.82 C ATOM 154 CG PRO A 11 10.487 -2.353 1.642 1.00 49.82 C ATOM 155 CD PRO A 11 11.385 -1.372 0.641 1.00 50.00 C ATOM 0 HA PRO A 11 11.090 -0.243 3.642 1.00 50.02 H new ATOM 0 HB2 PRO A 11 12.246 -2.904 2.754 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.836 -2.609 3.751 1.00 49.82 H new ATOM 0 HG2 PRO A 11 10.383 -3.369 1.260 1.00 49.82 H new ATOM 0 HG3 PRO A 11 9.480 -1.974 1.818 1.00 49.82 H new ATOM 0 HD2 PRO A 11 12.277 -1.865 0.256 1.00 50.00 H new ATOM 0 HD3 PRO A 11 10.820 -1.018 -0.221 1.00 50.00 H new ATOM 163 N VAL A 12 14.160 -0.687 2.710 1.00 49.53 N ATOM 164 CA VAL A 12 15.540 -0.494 3.140 1.00 50.07 C ATOM 165 C VAL A 12 15.774 0.932 3.619 1.00 50.51 C ATOM 166 O VAL A 12 16.474 1.160 4.606 1.00 49.49 O ATOM 167 CB VAL A 12 16.535 -0.815 2.009 1.00 49.91 C ATOM 168 CG1 VAL A 12 17.948 -0.423 2.415 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.476 -2.291 1.649 1.00 49.73 C ATOM 0 H VAL A 12 14.053 -0.889 1.716 1.00 49.53 H new ATOM 0 HA VAL A 12 15.710 -1.184 3.967 1.00 50.07 H new ATOM 0 HB VAL A 12 16.255 -0.235 1.130 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.638 -0.657 1.604 1.00 49.73 H new ATOM 0 HG12 VAL A 12 17.983 0.646 2.624 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.237 -0.977 3.308 1.00 49.73 H new ATOM 0 HG21 VAL A 12 17.186 -2.499 0.848 1.00 49.73 H new ATOM 0 HG22 VAL A 12 16.730 -2.889 2.524 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.469 -2.544 1.316 1.00 49.73 H new ATOM 179 N VAL A 13 15.183 1.892 2.915 1.00 49.53 N ATOM 180 CA VAL A 13 15.285 3.295 3.296 1.00 50.07 C ATOM 181 C VAL A 13 14.506 3.579 4.573 1.00 50.51 C ATOM 182 O VAL A 13 14.931 4.378 5.406 1.00 49.49 O ATOM 183 CB VAL A 13 14.774 4.223 2.177 1.00 49.91 C ATOM 184 CG1 VAL A 13 14.719 5.664 2.664 1.00 49.73 C ATOM 185 CG2 VAL A 13 15.658 4.111 0.945 1.00 49.73 C ATOM 0 H VAL A 13 14.628 1.723 2.076 1.00 49.53 H new ATOM 0 HA VAL A 13 16.342 3.496 3.468 1.00 50.07 H new ATOM 0 HB VAL A 13 13.765 3.911 1.906 1.00 49.91 H new ATOM 0 HG11 VAL A 13 14.356 6.306 1.861 1.00 49.73 H new ATOM 0 HG12 VAL A 13 14.045 5.734 3.518 1.00 49.73 H new ATOM 0 HG13 VAL A 13 15.717 5.986 2.962 1.00 49.73 H new ATOM 0 HG21 VAL A 13 15.281 4.773 0.166 1.00 49.73 H new ATOM 0 HG22 VAL A 13 16.678 4.396 1.202 1.00 49.73 H new ATOM 0 HG23 VAL A 13 15.649 3.083 0.583 1.00 49.73 H new ATOM 195 N HIS A 14 13.363 2.917 4.722 1.00 49.53 N ATOM 196 CA HIS A 14 12.585 2.998 5.952 1.00 50.07 C ATOM 197 C HIS A 14 13.395 2.516 7.149 1.00 50.51 C ATOM 198 O HIS A 14 13.380 3.137 8.211 1.00 49.49 O ATOM 199 CB HIS A 14 11.293 2.183 5.830 1.00 49.92 C ATOM 200 CG HIS A 14 10.515 2.096 7.107 1.00 50.22 C ATOM 201 ND1 HIS A 14 9.932 3.197 7.699 1.00 49.30 N ATOM 202 CD2 HIS A 14 10.224 1.041 7.903 1.00 49.95 C ATOM 203 CE1 HIS A 14 9.315 2.820 8.806 1.00 50.25 C ATOM 204 NE2 HIS A 14 9.478 1.519 8.952 1.00 49.64 N ATOM 0 H HIS A 14 12.955 2.318 4.005 1.00 49.53 H new ATOM 0 HA HIS A 14 12.327 4.045 6.112 1.00 50.07 H new ATOM 0 HB2 HIS A 14 10.663 2.629 5.061 1.00 49.92 H new ATOM 0 HB3 HIS A 14 11.539 1.175 5.495 1.00 49.92 H new ATOM 0 HD2 HIS A 14 10.523 0.015 7.743 1.00 49.95 H new ATOM 0 HE1 HIS A 14 8.770 3.467 9.477 1.00 50.25 H new ATOM 0 HE2 HIS A 14 9.109 0.959 9.720 1.00 49.64 H new ATOM 212 N PHE A 15 14.100 1.405 6.969 1.00 49.53 N ATOM 213 CA PHE A 15 15.021 0.909 7.986 1.00 50.07 C ATOM 214 C PHE A 15 16.105 1.934 8.293 1.00 50.51 C ATOM 215 O PHE A 15 16.411 2.200 9.456 1.00 49.49 O ATOM 216 CB PHE A 15 15.654 -0.409 7.537 1.00 49.82 C ATOM 217 CG PHE A 15 16.654 -0.963 8.511 1.00 50.00 C ATOM 218 CD1 PHE A 15 16.236 -1.598 9.671 1.00 49.88 C ATOM 219 CD2 PHE A 15 18.015 -0.851 8.270 1.00 49.88 C ATOM 220 CE1 PHE A 15 17.156 -2.108 10.568 1.00 49.88 C ATOM 221 CE2 PHE A 15 18.936 -1.361 9.164 1.00 49.88 C ATOM 222 CZ PHE A 15 18.505 -1.990 10.314 1.00 49.88 C ATOM 0 H PHE A 15 14.052 0.830 6.128 1.00 49.53 H new ATOM 0 HA PHE A 15 14.450 0.734 8.898 1.00 50.07 H new ATOM 0 HB2 PHE A 15 14.866 -1.146 7.381 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.143 -0.257 6.575 1.00 49.82 H new ATOM 0 HD1 PHE A 15 15.180 -1.695 9.876 1.00 49.88 H new ATOM 0 HD2 PHE A 15 18.359 -0.359 7.372 1.00 49.88 H new ATOM 0 HE1 PHE A 15 16.817 -2.599 11.468 1.00 49.88 H new ATOM 0 HE2 PHE A 15 19.993 -1.268 8.963 1.00 49.88 H new ATOM 0 HZ PHE A 15 19.224 -2.389 11.014 1.00 49.88 H new ATOM 232 N PHE A 16 16.683 2.508 7.243 1.00 49.53 N ATOM 233 CA PHE A 16 17.650 3.589 7.397 1.00 50.07 C ATOM 234 C PHE A 16 17.069 4.735 8.215 1.00 50.51 C ATOM 235 O PHE A 16 17.725 5.267 9.111 1.00 49.49 O ATOM 236 CB PHE A 16 18.105 4.097 6.028 1.00 49.82 C ATOM 237 CG PHE A 16 19.061 5.254 6.099 1.00 50.00 C ATOM 238 CD1 PHE A 16 20.408 5.045 6.353 1.00 49.88 C ATOM 239 CD2 PHE A 16 18.616 6.553 5.912 1.00 49.88 C ATOM 240 CE1 PHE A 16 21.288 6.109 6.419 1.00 49.88 C ATOM 241 CE2 PHE A 16 19.493 7.619 5.975 1.00 49.88 C ATOM 242 CZ PHE A 16 20.831 7.395 6.229 1.00 49.88 C ATOM 0 H PHE A 16 16.498 2.242 6.276 1.00 49.53 H new ATOM 0 HA PHE A 16 18.513 3.192 7.932 1.00 50.07 H new ATOM 0 HB2 PHE A 16 18.579 3.279 5.486 1.00 49.82 H new ATOM 0 HB3 PHE A 16 17.229 4.396 5.452 1.00 49.82 H new ATOM 0 HD1 PHE A 16 20.774 4.040 6.501 1.00 49.88 H new ATOM 0 HD2 PHE A 16 17.570 6.735 5.714 1.00 49.88 H new ATOM 0 HE1 PHE A 16 22.334 5.932 6.620 1.00 49.88 H new ATOM 0 HE2 PHE A 16 19.132 8.626 5.826 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.519 8.226 6.279 1.00 49.88 H new ATOM 252 N LYS A 17 15.834 5.111 7.903 1.00 49.53 N ATOM 253 CA LYS A 17 15.154 6.182 8.622 1.00 50.07 C ATOM 254 C LYS A 17 14.888 5.792 10.070 1.00 50.51 C ATOM 255 O LYS A 17 14.936 6.632 10.968 1.00 49.49 O ATOM 256 CB LYS A 17 13.842 6.545 7.925 1.00 49.82 C ATOM 257 CG LYS A 17 14.012 7.307 6.618 1.00 49.82 C ATOM 258 CD LYS A 17 12.667 7.642 5.992 1.00 49.82 C ATOM 259 CE LYS A 17 12.836 8.430 4.702 1.00 50.21 C ATOM 260 NZ LYS A 17 11.528 8.737 4.062 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.282 4.689 7.156 1.00 49.53 H new ATOM 0 HA LYS A 17 15.809 7.053 8.620 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.285 5.629 7.727 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.238 7.145 8.605 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.569 8.226 6.801 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.601 6.710 5.921 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.119 6.722 5.789 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.069 8.220 6.697 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.364 9.360 4.912 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.455 7.861 4.008 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 11.688 9.275 3.186 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 11.034 7.849 3.838 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 10.947 9.302 4.714 1.00 49.70 H new ATOM 274 N ASN A 18 14.608 4.512 10.290 1.00 49.53 N ATOM 275 CA ASN A 18 14.373 3.999 11.635 1.00 50.07 C ATOM 276 C ASN A 18 15.589 4.216 12.527 1.00 50.51 C ATOM 277 O ASN A 18 15.455 4.465 13.725 1.00 49.49 O ATOM 278 CB ASN A 18 13.995 2.529 11.611 1.00 49.82 C ATOM 279 CG ASN A 18 12.591 2.274 11.139 1.00 50.55 C ATOM 280 OD1 ASN A 18 11.739 3.170 11.148 1.00 49.45 O ATOM 281 ND2 ASN A 18 12.324 1.036 10.804 1.00 49.38 N ATOM 0 H ASN A 18 14.538 3.810 9.553 1.00 49.53 H new ATOM 0 HA ASN A 18 13.535 4.559 12.051 1.00 50.07 H new ATOM 0 HB2 ASN A 18 14.690 1.995 10.963 1.00 49.82 H new ATOM 0 HB3 ASN A 18 14.113 2.116 12.613 1.00 49.82 H new ATOM 0 HD21 ASN A 18 11.376 0.774 10.534 1.00 49.38 H new ATOM 0 HD22 ASN A 18 13.064 0.334 10.813 1.00 49.38 H new ATOM 288 N ILE A 19 16.775 4.119 11.936 1.00 49.53 N ATOM 289 CA ILE A 19 18.015 4.375 12.659 1.00 50.07 C ATOM 290 C ILE A 19 18.271 5.870 12.801 1.00 50.51 C ATOM 291 O ILE A 19 18.652 6.346 13.869 1.00 49.49 O ATOM 292 CB ILE A 19 19.221 3.721 11.962 1.00 49.91 C ATOM 293 CG1 ILE A 19 19.099 2.195 12.003 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.520 4.172 12.612 1.00 49.73 C ATOM 295 CD1 ILE A 19 20.102 1.478 11.128 1.00 49.73 C ATOM 0 H ILE A 19 16.904 3.865 10.957 1.00 49.53 H new ATOM 0 HA ILE A 19 17.898 3.934 13.649 1.00 50.07 H new ATOM 0 HB ILE A 19 19.232 4.037 10.919 1.00 49.91 H new ATOM 0 HG12 ILE A 19 19.222 1.858 13.032 1.00 49.82 H new ATOM 0 HG13 ILE A 19 18.093 1.912 11.693 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.363 3.700 12.107 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.610 5.255 12.532 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.520 3.884 13.663 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.953 0.401 11.210 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.965 1.785 10.091 1.00 49.73 H new ATOM 0 HD13 ILE A 19 21.112 1.730 11.451 1.00 49.73 H new ATOM 307 N VAL A 20 18.059 6.607 11.715 1.00 49.53 N ATOM 308 CA VAL A 20 18.441 8.013 11.657 1.00 50.07 C ATOM 309 C VAL A 20 17.286 8.914 12.074 1.00 50.51 C ATOM 310 O VAL A 20 17.377 9.636 13.068 1.00 49.49 O ATOM 311 CB VAL A 20 18.907 8.414 10.245 1.00 49.91 C ATOM 312 CG1 VAL A 20 19.234 9.900 10.194 1.00 49.73 C ATOM 313 CG2 VAL A 20 20.115 7.590 9.829 1.00 49.73 C ATOM 0 H VAL A 20 17.624 6.253 10.863 1.00 49.53 H new ATOM 0 HA VAL A 20 19.269 8.143 12.353 1.00 50.07 H new ATOM 0 HB VAL A 20 18.096 8.215 9.545 1.00 49.91 H new ATOM 0 HG11 VAL A 20 19.562 10.166 9.189 1.00 49.73 H new ATOM 0 HG12 VAL A 20 18.346 10.477 10.451 1.00 49.73 H new ATOM 0 HG13 VAL A 20 20.029 10.122 10.906 1.00 49.73 H new ATOM 0 HG21 VAL A 20 20.431 7.887 8.829 1.00 49.73 H new ATOM 0 HG22 VAL A 20 20.931 7.759 10.532 1.00 49.73 H new ATOM 0 HG23 VAL A 20 19.851 6.532 9.827 1.00 49.73 H new