USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 7 HIS : no HD1:sc= -0.443 K(o=-0.44,f=-1.4) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.597 F(o=-1.8!,f=-0.6) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= -0.104 (180deg=-0.925) USER MOD Single : A 18 HIS : no HD1:sc= -0.0367 X(o=-0.037,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -7.498 -0.432 4.351 1.00 0.00 N ATOM 54 CA LEU A 4 -6.474 -1.454 4.142 1.00 0.00 C ATOM 55 C LEU A 4 -6.249 -1.696 2.652 1.00 0.00 C ATOM 56 O LEU A 4 -5.148 -2.052 2.232 1.00 0.00 O ATOM 57 CB LEU A 4 -6.901 -2.761 4.815 1.00 0.00 C ATOM 58 CG LEU A 4 -5.697 -3.706 4.930 1.00 0.00 C ATOM 59 CD1 LEU A 4 -4.814 -3.293 6.113 1.00 0.00 C ATOM 60 CD2 LEU A 4 -6.195 -5.137 5.147 1.00 0.00 C ATOM 0 HA LEU A 4 -5.541 -1.103 4.583 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.308 -2.555 5.805 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.694 -3.236 4.237 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.112 -3.651 4.012 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.963 -3.970 6.185 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.456 -2.275 5.962 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.395 -3.340 7.034 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.342 -5.811 5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.783 -5.183 6.064 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.815 -5.438 4.303 1.00 0.00 H new ATOM 72 N ILE A 5 -7.299 -1.505 1.857 1.00 0.00 N ATOM 73 CA ILE A 5 -7.204 -1.711 0.420 1.00 0.00 C ATOM 74 C ILE A 5 -6.607 -0.496 -0.295 1.00 0.00 C ATOM 75 O ILE A 5 -5.909 -0.641 -1.299 1.00 0.00 O ATOM 76 CB ILE A 5 -8.584 -2.033 -0.162 1.00 0.00 C ATOM 77 CG1 ILE A 5 -9.063 -3.379 0.387 1.00 0.00 C ATOM 78 CG2 ILE A 5 -8.491 -2.115 -1.688 1.00 0.00 C ATOM 79 CD1 ILE A 5 -10.540 -3.576 0.042 1.00 0.00 C ATOM 0 H ILE A 5 -8.219 -1.210 2.184 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.534 -2.555 0.256 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.288 -1.249 0.118 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.469 -4.189 -0.037 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.924 -3.413 1.468 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.474 -2.344 -2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.145 -1.160 -2.083 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.788 -2.899 -1.968 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.880 -4.535 0.433 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.128 -2.773 0.487 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.666 -3.561 -1.041 1.00 0.00 H new ATOM 91 N PRO A 6 -6.868 0.681 0.196 1.00 0.00 N ATOM 92 CA PRO A 6 -6.356 1.942 -0.400 1.00 0.00 C ATOM 93 C PRO A 6 -4.969 2.303 0.127 1.00 0.00 C ATOM 94 O PRO A 6 -4.343 3.254 -0.342 1.00 0.00 O ATOM 95 CB PRO A 6 -7.400 2.970 0.036 1.00 0.00 C ATOM 96 CG PRO A 6 -7.940 2.459 1.340 1.00 0.00 C ATOM 97 CD PRO A 6 -7.683 0.944 1.381 1.00 0.00 C ATOM 0 HA PRO A 6 -6.231 1.879 -1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.954 3.957 0.155 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.192 3.066 -0.707 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.451 2.954 2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.006 2.670 1.423 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.162 0.654 2.294 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.616 0.382 1.354 1.00 0.00 H new ATOM 105 N HIS A 7 -4.497 1.537 1.105 1.00 0.00 N ATOM 106 CA HIS A 7 -3.184 1.781 1.692 1.00 0.00 C ATOM 107 C HIS A 7 -2.106 1.017 0.930 1.00 0.00 C ATOM 108 O HIS A 7 -1.074 1.579 0.563 1.00 0.00 O ATOM 109 CB HIS A 7 -3.181 1.345 3.159 1.00 0.00 C ATOM 110 CG HIS A 7 -1.803 1.524 3.734 1.00 0.00 C ATOM 111 ND1 HIS A 7 -0.913 2.465 3.240 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.147 0.890 4.760 1.00 0.00 C ATOM 113 CE1 HIS A 7 0.219 2.371 3.962 1.00 0.00 C ATOM 114 NE2 HIS A 7 0.129 1.427 4.902 1.00 0.00 N ATOM 0 H HIS A 7 -5.001 0.746 1.506 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.970 2.848 1.629 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.902 1.934 3.726 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.487 0.302 3.240 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.559 0.095 5.365 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.093 2.984 3.801 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.843 1.157 5.579 1.00 0.00 H new ATOM 122 N ALA A 8 -2.352 -0.269 0.696 1.00 0.00 N ATOM 123 CA ALA A 8 -1.394 -1.101 -0.022 1.00 0.00 C ATOM 124 C ALA A 8 -1.146 -0.552 -1.421 1.00 0.00 C ATOM 125 O ALA A 8 -0.050 -0.681 -1.966 1.00 0.00 O ATOM 126 CB ALA A 8 -1.915 -2.535 -0.119 1.00 0.00 C ATOM 0 H ALA A 8 -3.200 -0.754 0.991 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.454 -1.093 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.193 -3.149 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.059 -2.938 0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.865 -2.541 -0.653 1.00 0.00 H new ATOM 132 N ILE A 9 -2.172 0.061 -1.993 1.00 0.00 N ATOM 133 CA ILE A 9 -2.061 0.630 -3.329 1.00 0.00 C ATOM 134 C ILE A 9 -0.999 1.725 -3.353 1.00 0.00 C ATOM 135 O ILE A 9 -0.500 2.098 -4.414 1.00 0.00 O ATOM 136 CB ILE A 9 -3.414 1.201 -3.767 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.390 0.045 -4.011 1.00 0.00 C ATOM 138 CG2 ILE A 9 -3.242 2.007 -5.058 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.787 0.595 -4.314 1.00 0.00 C ATOM 0 H ILE A 9 -3.086 0.177 -1.556 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.765 -0.157 -4.022 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.804 1.855 -2.987 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.042 -0.566 -4.844 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.427 -0.602 -3.135 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.206 2.411 -5.366 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.544 2.826 -4.885 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.853 1.358 -5.843 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.475 -0.233 -4.486 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.136 1.187 -3.468 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.746 1.223 -5.204 1.00 0.00 H new ATOM 151 N ASN A 10 -0.656 2.231 -2.173 1.00 0.00 N ATOM 152 CA ASN A 10 0.352 3.281 -2.060 1.00 0.00 C ATOM 153 C ASN A 10 1.724 2.675 -1.783 1.00 0.00 C ATOM 154 O ASN A 10 2.746 3.194 -2.232 1.00 0.00 O ATOM 155 CB ASN A 10 -0.021 4.242 -0.930 1.00 0.00 C ATOM 156 CG ASN A 10 0.849 5.493 -1.001 1.00 0.00 C ATOM 157 OD1 ASN A 10 2.144 5.384 -0.883 1.00 0.00 O flip ATOM 158 ND2 ASN A 10 0.334 6.599 -1.167 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.059 1.933 -1.284 1.00 0.00 H new ATOM 0 HA ASN A 10 0.391 3.827 -3.003 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.073 4.516 -1.007 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.111 3.751 0.034 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.678 6.681 -1.259 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.920 7.433 -1.213 1.00 0.00 H new ATOM 165 N ALA A 11 1.737 1.574 -1.038 1.00 0.00 N ATOM 166 CA ALA A 11 2.987 0.903 -0.702 1.00 0.00 C ATOM 167 C ALA A 11 3.722 0.468 -1.966 1.00 0.00 C ATOM 168 O ALA A 11 4.894 0.095 -1.916 1.00 0.00 O ATOM 169 CB ALA A 11 2.703 -0.321 0.171 1.00 0.00 C ATOM 0 H ALA A 11 0.901 1.130 -0.658 1.00 0.00 H new ATOM 0 HA ALA A 11 3.617 1.604 -0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.641 -0.817 0.418 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.206 -0.006 1.089 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.058 -1.013 -0.371 1.00 0.00 H new ATOM 175 N VAL A 12 3.027 0.518 -3.098 1.00 0.00 N ATOM 176 CA VAL A 12 3.628 0.126 -4.369 1.00 0.00 C ATOM 177 C VAL A 12 4.933 0.874 -4.595 1.00 0.00 C ATOM 178 O VAL A 12 5.685 0.567 -5.519 1.00 0.00 O ATOM 179 CB VAL A 12 2.660 0.405 -5.520 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.259 -0.106 -6.832 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.333 -0.310 -5.253 1.00 0.00 C ATOM 0 H VAL A 12 2.056 0.823 -3.162 1.00 0.00 H new ATOM 0 HA VAL A 12 3.840 -0.943 -4.335 1.00 0.00 H new ATOM 0 HB VAL A 12 2.488 1.479 -5.596 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.567 0.094 -7.650 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.204 0.403 -7.023 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.433 -1.179 -6.759 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.642 -0.112 -6.072 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.507 -1.383 -5.176 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.904 0.056 -4.320 1.00 0.00 H new ATOM 191 N SER A 13 5.198 1.852 -3.740 1.00 0.00 N ATOM 192 CA SER A 13 6.417 2.627 -3.833 1.00 0.00 C ATOM 193 C SER A 13 7.460 2.050 -2.898 1.00 0.00 C ATOM 194 O SER A 13 8.657 2.204 -3.122 1.00 0.00 O ATOM 195 CB SER A 13 6.148 4.089 -3.478 1.00 0.00 C ATOM 196 OG SER A 13 7.373 4.810 -3.499 1.00 0.00 O ATOM 0 H SER A 13 4.581 2.124 -2.975 1.00 0.00 H new ATOM 0 HA SER A 13 6.787 2.582 -4.857 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.444 4.524 -4.188 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.689 4.157 -2.492 1.00 0.00 H new ATOM 0 HG SER A 13 7.204 5.749 -3.273 1.00 0.00 H new ATOM 202 N ALA A 14 7.003 1.376 -1.848 1.00 0.00 N ATOM 203 CA ALA A 14 7.928 0.784 -0.903 1.00 0.00 C ATOM 204 C ALA A 14 8.602 -0.408 -1.516 1.00 0.00 C ATOM 205 O ALA A 14 9.775 -0.657 -1.281 1.00 0.00 O ATOM 206 CB ALA A 14 7.222 0.400 0.398 1.00 0.00 C ATOM 0 H ALA A 14 6.016 1.230 -1.636 1.00 0.00 H new ATOM 0 HA ALA A 14 8.687 1.527 -0.658 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.943 -0.041 1.086 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.785 1.290 0.851 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.434 -0.323 0.185 1.00 0.00 H new ATOM 212 N ILE A 15 7.880 -1.106 -2.342 1.00 0.00 N ATOM 213 CA ILE A 15 8.449 -2.228 -3.038 1.00 0.00 C ATOM 214 C ILE A 15 9.645 -1.724 -3.809 1.00 0.00 C ATOM 215 O ILE A 15 10.792 -2.096 -3.561 1.00 0.00 O ATOM 216 CB ILE A 15 7.385 -2.748 -3.981 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.002 -3.275 -5.287 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.441 -1.589 -4.269 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.008 -4.209 -5.980 1.00 0.00 C ATOM 0 H ILE A 15 6.899 -0.921 -2.552 1.00 0.00 H new ATOM 0 HA ILE A 15 8.766 -3.025 -2.366 1.00 0.00 H new ATOM 0 HB ILE A 15 6.854 -3.584 -3.525 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.254 -2.443 -5.944 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.930 -3.806 -5.075 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.655 -1.920 -4.948 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.994 -1.244 -3.337 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.997 -0.772 -4.729 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.445 -4.583 -6.906 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.778 -5.048 -5.323 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.092 -3.663 -6.206 1.00 0.00 H new ATOM 231 N ALA A 16 9.332 -0.844 -4.729 1.00 0.00 N ATOM 232 CA ALA A 16 10.335 -0.213 -5.563 1.00 0.00 C ATOM 233 C ALA A 16 11.332 0.553 -4.698 1.00 0.00 C ATOM 234 O ALA A 16 12.536 0.506 -4.950 1.00 0.00 O ATOM 235 CB ALA A 16 9.668 0.745 -6.551 1.00 0.00 C ATOM 0 H ALA A 16 8.377 -0.543 -4.923 1.00 0.00 H new ATOM 0 HA ALA A 16 10.866 -0.987 -6.117 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.430 1.214 -7.173 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.974 0.191 -7.183 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.124 1.514 -6.002 1.00 0.00 H new ATOM 241 N LYS A 17 10.840 1.265 -3.674 1.00 0.00 N ATOM 242 CA LYS A 17 11.741 2.017 -2.813 1.00 0.00 C ATOM 243 C LYS A 17 12.491 1.084 -1.864 1.00 0.00 C ATOM 244 O LYS A 17 13.651 1.331 -1.535 1.00 0.00 O ATOM 245 CB LYS A 17 10.978 3.071 -2.006 1.00 0.00 C ATOM 246 CG LYS A 17 11.972 4.052 -1.373 1.00 0.00 C ATOM 247 CD LYS A 17 11.327 4.732 -0.163 1.00 0.00 C ATOM 248 CE LYS A 17 10.081 5.500 -0.609 1.00 0.00 C ATOM 249 NZ LYS A 17 10.425 6.377 -1.764 1.00 0.00 N ATOM 0 H LYS A 17 9.851 1.331 -3.432 1.00 0.00 H new ATOM 0 HA LYS A 17 12.463 2.523 -3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.284 3.607 -2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.383 2.589 -1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.875 3.523 -1.067 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.274 4.801 -2.105 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.058 3.986 0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.038 5.413 0.306 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.292 4.802 -0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.696 6.100 0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.694 7.108 -1.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.345 6.831 -1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.477 5.805 -2.631 1.00 0.00 H new ATOM 263 N HIS A 18 11.831 0.012 -1.421 1.00 0.00 N ATOM 264 CA HIS A 18 12.476 -0.931 -0.509 1.00 0.00 C ATOM 265 C HIS A 18 13.846 -1.335 -1.047 1.00 0.00 C ATOM 266 O HIS A 18 14.834 -1.343 -0.313 1.00 0.00 O ATOM 267 CB HIS A 18 11.604 -2.179 -0.325 1.00 0.00 C ATOM 268 CG HIS A 18 12.407 -3.267 0.336 1.00 0.00 C ATOM 269 ND1 HIS A 18 12.465 -4.556 -0.171 1.00 0.00 N ATOM 270 CD2 HIS A 18 13.189 -3.273 1.465 1.00 0.00 C ATOM 271 CE1 HIS A 18 13.256 -5.277 0.644 1.00 0.00 C ATOM 272 NE2 HIS A 18 13.724 -4.543 1.657 1.00 0.00 N ATOM 0 H HIS A 18 10.870 -0.221 -1.673 1.00 0.00 H new ATOM 0 HA HIS A 18 12.603 -0.442 0.457 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.731 -1.938 0.282 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.235 -2.522 -1.292 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.362 -2.421 2.106 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.485 -6.322 0.497 1.00 0.00 H new ATOM 0 HE2 HIS A 18 14.341 -4.848 2.410 1.00 0.00 H new