USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=1 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= -0.214 K(o=-0.21,f=-1.1) USER MOD Single : A 10 ASN : amide:sc= -0.0588 K(o=-0.059,f=-2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc=-0.00714 X(o=-0.0071,f=-0.0071) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -8.819 0.461 3.668 1.00 0.00 N ATOM 54 CA LEU A 4 -7.697 -0.450 3.873 1.00 0.00 C ATOM 55 C LEU A 4 -6.990 -0.736 2.549 1.00 0.00 C ATOM 56 O LEU A 4 -5.811 -1.088 2.530 1.00 0.00 O ATOM 57 CB LEU A 4 -8.210 -1.764 4.482 1.00 0.00 C ATOM 58 CG LEU A 4 -8.147 -1.691 6.014 1.00 0.00 C ATOM 59 CD1 LEU A 4 -9.181 -2.645 6.617 1.00 0.00 C ATOM 60 CD2 LEU A 4 -6.748 -2.095 6.493 1.00 0.00 C ATOM 0 HA LEU A 4 -6.984 0.016 4.553 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.235 -1.948 4.160 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.609 -2.600 4.124 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.361 -0.671 6.332 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.135 -2.592 7.705 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.178 -2.360 6.282 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.968 -3.664 6.294 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.707 -2.042 7.581 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.533 -3.114 6.171 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.008 -1.417 6.068 1.00 0.00 H new ATOM 72 N ILE A 5 -7.719 -0.587 1.446 1.00 0.00 N ATOM 73 CA ILE A 5 -7.151 -0.837 0.129 1.00 0.00 C ATOM 74 C ILE A 5 -6.232 0.301 -0.317 1.00 0.00 C ATOM 75 O ILE A 5 -5.211 0.068 -0.963 1.00 0.00 O ATOM 76 CB ILE A 5 -8.263 -1.036 -0.901 1.00 0.00 C ATOM 77 CG1 ILE A 5 -9.378 -1.887 -0.287 1.00 0.00 C ATOM 78 CG2 ILE A 5 -7.700 -1.746 -2.134 1.00 0.00 C ATOM 79 CD1 ILE A 5 -8.786 -3.171 0.300 1.00 0.00 C ATOM 0 H ILE A 5 -8.697 -0.297 1.440 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.553 -1.746 0.199 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.663 -0.066 -1.194 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.892 -1.323 0.492 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.121 -2.132 -1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.494 -1.887 -2.867 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.906 -1.141 -2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.298 -2.717 -1.843 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.583 -3.773 0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.293 -3.738 -0.489 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.060 -2.917 1.072 1.00 0.00 H new ATOM 91 N PRO A 6 -6.579 1.511 0.013 1.00 0.00 N ATOM 92 CA PRO A 6 -5.780 2.717 -0.360 1.00 0.00 C ATOM 93 C PRO A 6 -4.358 2.652 0.190 1.00 0.00 C ATOM 94 O PRO A 6 -3.462 3.348 -0.289 1.00 0.00 O ATOM 95 CB PRO A 6 -6.560 3.889 0.261 1.00 0.00 C ATOM 96 CG PRO A 6 -7.932 3.359 0.534 1.00 0.00 C ATOM 97 CD PRO A 6 -7.773 1.861 0.779 1.00 0.00 C ATOM 0 HA PRO A 6 -5.663 2.811 -1.440 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.084 4.235 1.178 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.597 4.740 -0.419 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.373 3.850 1.402 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.596 3.546 -0.310 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.648 1.639 1.839 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.646 1.304 0.437 1.00 0.00 H new ATOM 105 N HIS A 7 -4.161 1.808 1.196 1.00 0.00 N ATOM 106 CA HIS A 7 -2.845 1.652 1.806 1.00 0.00 C ATOM 107 C HIS A 7 -2.008 0.652 1.017 1.00 0.00 C ATOM 108 O HIS A 7 -0.826 0.880 0.764 1.00 0.00 O ATOM 109 CB HIS A 7 -2.992 1.171 3.251 1.00 0.00 C ATOM 110 CG HIS A 7 -1.671 1.301 3.958 1.00 0.00 C ATOM 111 ND1 HIS A 7 -0.622 2.041 3.436 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.212 0.790 5.148 1.00 0.00 C ATOM 113 CE1 HIS A 7 0.406 1.957 4.300 1.00 0.00 C ATOM 114 NE2 HIS A 7 0.099 1.206 5.362 1.00 0.00 N ATOM 0 H HIS A 7 -4.891 1.224 1.605 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.342 2.619 1.796 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.752 1.759 3.766 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.326 0.133 3.268 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.782 0.161 5.816 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.362 2.438 4.153 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.697 0.985 6.158 1.00 0.00 H new ATOM 122 N ALA A 8 -2.631 -0.456 0.629 1.00 0.00 N ATOM 123 CA ALA A 8 -1.934 -1.483 -0.132 1.00 0.00 C ATOM 124 C ALA A 8 -1.524 -0.946 -1.495 1.00 0.00 C ATOM 125 O ALA A 8 -0.451 -1.266 -2.007 1.00 0.00 O ATOM 126 CB ALA A 8 -2.836 -2.705 -0.313 1.00 0.00 C ATOM 0 H ALA A 8 -3.610 -0.664 0.828 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.039 -1.774 0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.306 -3.467 -0.883 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.107 -3.105 0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.740 -2.414 -0.849 1.00 0.00 H new ATOM 132 N ILE A 9 -2.387 -0.126 -2.073 1.00 0.00 N ATOM 133 CA ILE A 9 -2.120 0.461 -3.377 1.00 0.00 C ATOM 134 C ILE A 9 -0.950 1.436 -3.290 1.00 0.00 C ATOM 135 O ILE A 9 -0.347 1.791 -4.302 1.00 0.00 O ATOM 136 CB ILE A 9 -3.362 1.195 -3.885 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.489 0.184 -4.114 1.00 0.00 C ATOM 138 CG2 ILE A 9 -3.038 1.902 -5.201 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.807 0.932 -4.327 1.00 0.00 C ATOM 0 H ILE A 9 -3.278 0.148 -1.660 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.864 -0.339 -4.072 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.676 1.933 -3.146 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.265 -0.436 -4.982 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.572 -0.485 -3.257 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.924 2.424 -5.561 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.234 2.620 -5.040 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.724 1.166 -5.942 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.611 0.214 -4.490 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.031 1.533 -3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.720 1.583 -5.197 1.00 0.00 H new ATOM 151 N ASN A 10 -0.638 1.865 -2.071 1.00 0.00 N ATOM 152 CA ASN A 10 0.459 2.799 -1.854 1.00 0.00 C ATOM 153 C ASN A 10 1.765 2.046 -1.623 1.00 0.00 C ATOM 154 O ASN A 10 2.828 2.475 -2.069 1.00 0.00 O ATOM 155 CB ASN A 10 0.148 3.682 -0.641 1.00 0.00 C ATOM 156 CG ASN A 10 -0.767 4.832 -1.049 1.00 0.00 C ATOM 157 OD1 ASN A 10 -1.189 4.912 -2.203 1.00 0.00 O ATOM 158 ND2 ASN A 10 -1.099 5.734 -0.166 1.00 0.00 N ATOM 0 H ASN A 10 -1.128 1.582 -1.222 1.00 0.00 H new ATOM 0 HA ASN A 10 0.570 3.423 -2.741 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.328 3.087 0.139 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.074 4.075 -0.221 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.709 6.507 -0.431 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.748 5.666 0.789 1.00 0.00 H new ATOM 165 N ALA A 11 1.676 0.920 -0.921 1.00 0.00 N ATOM 166 CA ALA A 11 2.858 0.115 -0.635 1.00 0.00 C ATOM 167 C ALA A 11 3.628 -0.179 -1.916 1.00 0.00 C ATOM 168 O ALA A 11 4.800 -0.555 -1.875 1.00 0.00 O ATOM 169 CB ALA A 11 2.445 -1.199 0.030 1.00 0.00 C ATOM 0 H ALA A 11 0.805 0.547 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 11 3.503 0.676 0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.333 -1.795 0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.921 -0.986 0.962 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.786 -1.753 -0.638 1.00 0.00 H new ATOM 175 N VAL A 12 2.962 -0.004 -3.052 1.00 0.00 N ATOM 176 CA VAL A 12 3.592 -0.254 -4.344 1.00 0.00 C ATOM 177 C VAL A 12 4.834 0.608 -4.508 1.00 0.00 C ATOM 178 O VAL A 12 5.605 0.432 -5.451 1.00 0.00 O ATOM 179 CB VAL A 12 2.605 0.033 -5.477 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.300 -0.159 -6.828 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.420 -0.932 -5.372 1.00 0.00 C ATOM 0 H VAL A 12 1.992 0.308 -3.105 1.00 0.00 H new ATOM 0 HA VAL A 12 3.887 -1.303 -4.386 1.00 0.00 H new ATOM 0 HB VAL A 12 2.250 1.061 -5.397 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.594 0.046 -7.633 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.145 0.526 -6.903 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.656 -1.186 -6.911 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.714 -0.731 -6.178 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.778 -1.958 -5.452 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.923 -0.795 -4.412 1.00 0.00 H new ATOM 191 N SER A 13 5.027 1.536 -3.580 1.00 0.00 N ATOM 192 CA SER A 13 6.182 2.408 -3.614 1.00 0.00 C ATOM 193 C SER A 13 7.274 1.846 -2.727 1.00 0.00 C ATOM 194 O SER A 13 8.451 2.134 -2.925 1.00 0.00 O ATOM 195 CB SER A 13 5.800 3.812 -3.146 1.00 0.00 C ATOM 196 OG SER A 13 6.982 4.545 -2.853 1.00 0.00 O ATOM 0 H SER A 13 4.395 1.700 -2.796 1.00 0.00 H new ATOM 0 HA SER A 13 6.548 2.469 -4.639 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.224 4.322 -3.918 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.166 3.753 -2.262 1.00 0.00 H new ATOM 0 HG SER A 13 6.742 5.447 -2.554 1.00 0.00 H new ATOM 202 N ALA A 14 6.885 1.033 -1.752 1.00 0.00 N ATOM 203 CA ALA A 14 7.863 0.446 -0.858 1.00 0.00 C ATOM 204 C ALA A 14 8.625 -0.637 -1.564 1.00 0.00 C ATOM 205 O ALA A 14 9.811 -0.822 -1.341 1.00 0.00 O ATOM 206 CB ALA A 14 7.202 -0.092 0.412 1.00 0.00 C ATOM 0 H ALA A 14 5.917 0.772 -1.566 1.00 0.00 H new ATOM 0 HA ALA A 14 8.563 1.226 -0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.962 -0.526 1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.700 0.723 0.934 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.472 -0.857 0.146 1.00 0.00 H new ATOM 212 N ILE A 15 7.958 -1.312 -2.455 1.00 0.00 N ATOM 213 CA ILE A 15 8.606 -2.328 -3.238 1.00 0.00 C ATOM 214 C ILE A 15 9.748 -1.672 -3.976 1.00 0.00 C ATOM 215 O ILE A 15 10.923 -1.975 -3.774 1.00 0.00 O ATOM 216 CB ILE A 15 7.576 -2.858 -4.212 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.215 -3.229 -5.560 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.537 -1.760 -4.402 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.289 -4.186 -6.316 1.00 0.00 C ATOM 0 H ILE A 15 6.967 -1.179 -2.658 1.00 0.00 H new ATOM 0 HA ILE A 15 8.994 -3.146 -2.631 1.00 0.00 H new ATOM 0 HB ILE A 15 7.122 -3.768 -3.819 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.389 -2.330 -6.152 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.186 -3.697 -5.398 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.772 -2.100 -5.100 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.075 -1.526 -3.443 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.020 -0.867 -4.800 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.741 -4.450 -7.272 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.138 -5.089 -5.725 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.328 -3.701 -6.490 1.00 0.00 H new ATOM 231 N ALA A 16 9.355 -0.748 -4.817 1.00 0.00 N ATOM 232 CA ALA A 16 10.294 0.023 -5.607 1.00 0.00 C ATOM 233 C ALA A 16 11.230 0.812 -4.694 1.00 0.00 C ATOM 234 O ALA A 16 12.427 0.906 -4.967 1.00 0.00 O ATOM 235 CB ALA A 16 9.540 0.985 -6.526 1.00 0.00 C ATOM 0 H ALA A 16 8.377 -0.506 -4.976 1.00 0.00 H new ATOM 0 HA ALA A 16 10.885 -0.664 -6.213 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.254 1.560 -7.116 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.892 0.417 -7.194 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.936 1.664 -5.925 1.00 0.00 H new ATOM 241 N LYS A 17 10.693 1.386 -3.608 1.00 0.00 N ATOM 242 CA LYS A 17 11.533 2.156 -2.702 1.00 0.00 C ATOM 243 C LYS A 17 12.335 1.237 -1.779 1.00 0.00 C ATOM 244 O LYS A 17 13.453 1.573 -1.387 1.00 0.00 O ATOM 245 CB LYS A 17 10.688 3.124 -1.867 1.00 0.00 C ATOM 246 CG LYS A 17 11.601 4.131 -1.151 1.00 0.00 C ATOM 247 CD LYS A 17 11.878 5.328 -2.066 1.00 0.00 C ATOM 248 CE LYS A 17 12.721 6.360 -1.315 1.00 0.00 C ATOM 249 NZ LYS A 17 12.764 7.629 -2.096 1.00 0.00 N ATOM 0 H LYS A 17 9.709 1.331 -3.347 1.00 0.00 H new ATOM 0 HA LYS A 17 12.231 2.732 -3.310 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.983 3.652 -2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.100 2.569 -1.136 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.130 4.469 -0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.539 3.650 -0.873 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.401 4.999 -2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.939 5.776 -2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.297 6.542 -0.327 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.731 5.979 -1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.337 8.331 -1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.187 7.448 -3.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.798 7.994 -2.219 1.00 0.00 H new ATOM 263 N HIS A 18 11.773 0.079 -1.431 1.00 0.00 N ATOM 264 CA HIS A 18 12.481 -0.853 -0.552 1.00 0.00 C ATOM 265 C HIS A 18 13.936 -0.993 -0.990 1.00 0.00 C ATOM 266 O HIS A 18 14.832 -1.150 -0.161 1.00 0.00 O ATOM 267 CB HIS A 18 11.800 -2.229 -0.564 1.00 0.00 C ATOM 268 CG HIS A 18 12.746 -3.271 -0.033 1.00 0.00 C ATOM 269 ND1 HIS A 18 13.329 -4.227 -0.850 1.00 0.00 N ATOM 270 CD2 HIS A 18 13.222 -3.520 1.232 1.00 0.00 C ATOM 271 CE1 HIS A 18 14.114 -4.999 -0.077 1.00 0.00 C ATOM 272 NE2 HIS A 18 14.085 -4.611 1.201 1.00 0.00 N ATOM 0 H HIS A 18 10.851 -0.232 -1.736 1.00 0.00 H new ATOM 0 HA HIS A 18 12.451 -0.455 0.462 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.896 -2.202 0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.495 -2.485 -1.579 1.00 0.00 H new ATOM 0 HD2 HIS A 18 12.965 -2.955 2.116 1.00 0.00 H new ATOM 0 HE1 HIS A 18 14.696 -5.831 -0.445 1.00 0.00 H new ATOM 0 HE2 HIS A 18 14.588 -5.026 1.986 1.00 0.00 H new