USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=4 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 HE2:sc= -1.45! C(o=-1.4!,f=-8.2!) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -165:sc=-0.00285 (180deg=-0.339) USER MOD Single : A 18 HIS : no HE2:sc= -0.551 K(o=-0.55,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -8.295 0.701 3.852 1.00 0.00 N ATOM 54 CA LEU A 4 -7.607 -0.586 3.907 1.00 0.00 C ATOM 55 C LEU A 4 -6.905 -0.887 2.582 1.00 0.00 C ATOM 56 O LEU A 4 -5.692 -1.100 2.548 1.00 0.00 O ATOM 57 CB LEU A 4 -8.615 -1.698 4.223 1.00 0.00 C ATOM 58 CG LEU A 4 -7.917 -2.835 4.974 1.00 0.00 C ATOM 59 CD1 LEU A 4 -8.924 -3.950 5.263 1.00 0.00 C ATOM 60 CD2 LEU A 4 -6.774 -3.389 4.118 1.00 0.00 C ATOM 0 HA LEU A 4 -6.853 -0.540 4.693 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.432 -1.300 4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.054 -2.076 3.300 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.515 -2.455 5.913 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.427 -4.759 5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.737 -3.557 5.874 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.327 -4.329 4.324 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.278 -4.198 4.653 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.174 -3.768 3.178 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.055 -2.595 3.913 1.00 0.00 H new ATOM 72 N ILE A 5 -7.672 -0.913 1.494 1.00 0.00 N ATOM 73 CA ILE A 5 -7.105 -1.204 0.182 1.00 0.00 C ATOM 74 C ILE A 5 -6.266 -0.040 -0.345 1.00 0.00 C ATOM 75 O ILE A 5 -5.225 -0.247 -0.968 1.00 0.00 O ATOM 76 CB ILE A 5 -8.216 -1.537 -0.820 1.00 0.00 C ATOM 77 CG1 ILE A 5 -9.312 -2.344 -0.119 1.00 0.00 C ATOM 78 CG2 ILE A 5 -7.635 -2.363 -1.971 1.00 0.00 C ATOM 79 CD1 ILE A 5 -10.370 -2.764 -1.141 1.00 0.00 C ATOM 0 H ILE A 5 -8.677 -0.738 1.495 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.450 -2.067 0.297 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.639 -0.612 -1.212 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.881 -3.225 0.357 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.770 -1.747 0.670 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.425 -2.600 -2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.854 -1.791 -2.472 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.212 -3.287 -1.578 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.150 -3.339 -0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.808 -1.876 -1.597 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.906 -3.377 -1.914 1.00 0.00 H new ATOM 91 N PRO A 6 -6.701 1.162 -0.111 1.00 0.00 N ATOM 92 CA PRO A 6 -5.988 2.390 -0.571 1.00 0.00 C ATOM 93 C PRO A 6 -4.576 2.471 0.000 1.00 0.00 C ATOM 94 O PRO A 6 -3.721 3.184 -0.525 1.00 0.00 O ATOM 95 CB PRO A 6 -6.862 3.545 -0.057 1.00 0.00 C ATOM 96 CG PRO A 6 -8.194 2.936 0.249 1.00 0.00 C ATOM 97 CD PRO A 6 -7.923 1.481 0.622 1.00 0.00 C ATOM 0 HA PRO A 6 -5.860 2.409 -1.653 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.426 4.001 0.832 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.953 4.331 -0.806 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.684 3.463 1.068 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.858 2.999 -0.613 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.789 1.361 1.697 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.748 0.831 0.329 1.00 0.00 H new ATOM 105 N HIS A 7 -4.342 1.732 1.077 1.00 0.00 N ATOM 106 CA HIS A 7 -3.032 1.719 1.716 1.00 0.00 C ATOM 107 C HIS A 7 -2.093 0.764 0.988 1.00 0.00 C ATOM 108 O HIS A 7 -0.929 1.083 0.750 1.00 0.00 O ATOM 109 CB HIS A 7 -3.166 1.291 3.177 1.00 0.00 C ATOM 110 CG HIS A 7 -1.830 1.408 3.859 1.00 0.00 C ATOM 111 ND1 HIS A 7 -0.649 1.549 3.149 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.473 1.406 5.185 1.00 0.00 C ATOM 113 CE1 HIS A 7 0.355 1.626 4.041 1.00 0.00 C ATOM 114 NE2 HIS A 7 -0.092 1.544 5.297 1.00 0.00 N ATOM 0 H HIS A 7 -5.038 1.136 1.525 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.617 2.726 1.671 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.901 1.916 3.684 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.527 0.264 3.235 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -0.557 1.587 2.134 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -2.159 1.312 6.014 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.395 1.740 3.774 1.00 0.00 H new ATOM 122 N ALA A 8 -2.608 -0.410 0.637 1.00 0.00 N ATOM 123 CA ALA A 8 -1.805 -1.404 -0.064 1.00 0.00 C ATOM 124 C ALA A 8 -1.341 -0.859 -1.408 1.00 0.00 C ATOM 125 O ALA A 8 -0.251 -1.181 -1.881 1.00 0.00 O ATOM 126 CB ALA A 8 -2.620 -2.680 -0.280 1.00 0.00 C ATOM 0 H ALA A 8 -3.569 -0.694 0.825 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.931 -1.635 0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.011 -3.416 -0.805 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.926 -3.084 0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.504 -2.451 -0.875 1.00 0.00 H new ATOM 132 N ILE A 9 -2.179 -0.030 -2.013 1.00 0.00 N ATOM 133 CA ILE A 9 -1.858 0.565 -3.302 1.00 0.00 C ATOM 134 C ILE A 9 -0.684 1.530 -3.166 1.00 0.00 C ATOM 135 O ILE A 9 -0.077 1.930 -4.159 1.00 0.00 O ATOM 136 CB ILE A 9 -3.081 1.306 -3.852 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.145 0.285 -4.268 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.677 2.143 -5.069 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.462 1.006 -4.567 1.00 0.00 C ATOM 0 H ILE A 9 -3.085 0.246 -1.633 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.578 -0.230 -3.994 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.482 1.964 -3.081 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.812 -0.264 -5.149 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.292 -0.446 -3.473 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.551 2.668 -5.456 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.918 2.869 -4.776 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.274 1.489 -5.843 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.217 0.277 -4.863 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.798 1.535 -3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.310 1.720 -5.377 1.00 0.00 H new ATOM 151 N ASN A 10 -0.371 1.900 -1.927 1.00 0.00 N ATOM 152 CA ASN A 10 0.731 2.821 -1.666 1.00 0.00 C ATOM 153 C ASN A 10 2.024 2.052 -1.411 1.00 0.00 C ATOM 154 O ASN A 10 3.112 2.528 -1.736 1.00 0.00 O ATOM 155 CB ASN A 10 0.405 3.689 -0.449 1.00 0.00 C ATOM 156 CG ASN A 10 1.490 4.742 -0.252 1.00 0.00 C ATOM 157 OD1 ASN A 10 1.862 5.436 -1.199 1.00 0.00 O ATOM 158 ND2 ASN A 10 2.023 4.904 0.927 1.00 0.00 N ATOM 0 H ASN A 10 -0.862 1.578 -1.093 1.00 0.00 H new ATOM 0 HA ASN A 10 0.866 3.455 -2.542 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.562 4.173 -0.586 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.326 3.066 0.442 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.749 5.606 1.066 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.714 4.328 1.710 1.00 0.00 H new ATOM 165 N ALA A 11 1.897 0.865 -0.828 1.00 0.00 N ATOM 166 CA ALA A 11 3.066 0.043 -0.536 1.00 0.00 C ATOM 167 C ALA A 11 3.828 -0.280 -1.816 1.00 0.00 C ATOM 168 O ALA A 11 5.007 -0.630 -1.777 1.00 0.00 O ATOM 169 CB ALA A 11 2.636 -1.256 0.148 1.00 0.00 C ATOM 0 H ALA A 11 1.006 0.453 -0.551 1.00 0.00 H new ATOM 0 HA ALA A 11 3.722 0.603 0.131 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.516 -1.863 0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.120 -1.023 1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.965 -1.809 -0.510 1.00 0.00 H new ATOM 175 N VAL A 12 3.146 -0.155 -2.948 1.00 0.00 N ATOM 176 CA VAL A 12 3.766 -0.433 -4.238 1.00 0.00 C ATOM 177 C VAL A 12 4.934 0.511 -4.482 1.00 0.00 C ATOM 178 O VAL A 12 5.697 0.339 -5.430 1.00 0.00 O ATOM 179 CB VAL A 12 2.737 -0.292 -5.361 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.398 -0.600 -6.707 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.587 -1.275 -5.123 1.00 0.00 C ATOM 0 H VAL A 12 2.170 0.135 -3.000 1.00 0.00 H new ATOM 0 HA VAL A 12 4.140 -1.457 -4.227 1.00 0.00 H new ATOM 0 HB VAL A 12 2.352 0.728 -5.372 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.663 -0.499 -7.505 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.218 0.098 -6.878 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.785 -1.619 -6.698 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.853 -1.176 -5.922 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.975 -2.293 -5.111 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.113 -1.056 -4.166 1.00 0.00 H new ATOM 191 N SER A 13 5.069 1.505 -3.614 1.00 0.00 N ATOM 192 CA SER A 13 6.150 2.461 -3.726 1.00 0.00 C ATOM 193 C SER A 13 7.299 2.038 -2.832 1.00 0.00 C ATOM 194 O SER A 13 8.443 2.417 -3.062 1.00 0.00 O ATOM 195 CB SER A 13 5.669 3.858 -3.334 1.00 0.00 C ATOM 196 OG SER A 13 6.793 4.673 -3.032 1.00 0.00 O ATOM 0 H SER A 13 4.441 1.666 -2.827 1.00 0.00 H new ATOM 0 HA SER A 13 6.490 2.490 -4.761 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.094 4.299 -4.148 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.006 3.798 -2.471 1.00 0.00 H new ATOM 0 HG SER A 13 6.489 5.570 -2.782 1.00 0.00 H new ATOM 202 N ALA A 14 6.992 1.244 -1.811 1.00 0.00 N ATOM 203 CA ALA A 14 8.027 0.787 -0.905 1.00 0.00 C ATOM 204 C ALA A 14 8.870 -0.264 -1.568 1.00 0.00 C ATOM 205 O ALA A 14 10.069 -0.346 -1.343 1.00 0.00 O ATOM 206 CB ALA A 14 7.426 0.260 0.399 1.00 0.00 C ATOM 0 H ALA A 14 6.052 0.911 -1.597 1.00 0.00 H new ATOM 0 HA ALA A 14 8.663 1.637 -0.656 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.226 -0.076 1.059 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.862 1.055 0.887 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.761 -0.575 0.181 1.00 0.00 H new ATOM 212 N ILE A 15 8.255 -1.029 -2.420 1.00 0.00 N ATOM 213 CA ILE A 15 8.980 -2.024 -3.159 1.00 0.00 C ATOM 214 C ILE A 15 10.058 -1.316 -3.941 1.00 0.00 C ATOM 215 O ILE A 15 11.255 -1.512 -3.737 1.00 0.00 O ATOM 216 CB ILE A 15 7.990 -2.688 -4.093 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.650 -3.076 -5.426 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.863 -1.691 -4.327 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.796 -4.134 -6.128 1.00 0.00 C ATOM 0 H ILE A 15 7.256 -0.985 -2.622 1.00 0.00 H new ATOM 0 HA ILE A 15 9.440 -2.774 -2.516 1.00 0.00 H new ATOM 0 HB ILE A 15 7.614 -3.610 -3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.755 -2.197 -6.062 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.654 -3.462 -5.248 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.123 -2.129 -4.997 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.391 -1.446 -3.376 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.267 -0.784 -4.776 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.263 -4.410 -7.073 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.714 -5.016 -5.493 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.801 -3.731 -6.319 1.00 0.00 H new ATOM 231 N ALA A 16 9.585 -0.475 -4.826 1.00 0.00 N ATOM 232 CA ALA A 16 10.449 0.328 -5.666 1.00 0.00 C ATOM 233 C ALA A 16 11.295 1.271 -4.814 1.00 0.00 C ATOM 234 O ALA A 16 12.468 1.492 -5.116 1.00 0.00 O ATOM 235 CB ALA A 16 9.609 1.140 -6.655 1.00 0.00 C ATOM 0 H ALA A 16 8.589 -0.325 -4.987 1.00 0.00 H new ATOM 0 HA ALA A 16 11.112 -0.338 -6.218 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.267 1.741 -7.283 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.029 0.463 -7.281 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.933 1.795 -6.106 1.00 0.00 H new ATOM 241 N LYS A 17 10.708 1.838 -3.751 1.00 0.00 N ATOM 242 CA LYS A 17 11.461 2.753 -2.905 1.00 0.00 C ATOM 243 C LYS A 17 12.352 1.993 -1.922 1.00 0.00 C ATOM 244 O LYS A 17 13.417 2.482 -1.545 1.00 0.00 O ATOM 245 CB LYS A 17 10.521 3.683 -2.137 1.00 0.00 C ATOM 246 CG LYS A 17 11.343 4.740 -1.397 1.00 0.00 C ATOM 247 CD LYS A 17 10.403 5.710 -0.678 1.00 0.00 C ATOM 248 CE LYS A 17 11.184 6.948 -0.235 1.00 0.00 C ATOM 249 NZ LYS A 17 12.348 6.531 0.598 1.00 0.00 N ATOM 0 H LYS A 17 9.741 1.681 -3.468 1.00 0.00 H new ATOM 0 HA LYS A 17 12.096 3.352 -3.558 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.825 4.164 -2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.923 3.110 -1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.007 4.261 -0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.974 5.283 -2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.587 6.000 -1.340 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.953 5.223 0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.528 7.505 -1.107 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.536 7.615 0.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.726 7.357 1.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.043 5.813 1.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.088 6.131 -0.014 1.00 0.00 H new ATOM 263 N HIS A 18 11.922 0.800 -1.505 1.00 0.00 N ATOM 264 CA HIS A 18 12.718 0.009 -0.562 1.00 0.00 C ATOM 265 C HIS A 18 13.496 -1.080 -1.294 1.00 0.00 C ATOM 266 O HIS A 18 14.229 -1.853 -0.678 1.00 0.00 O ATOM 267 CB HIS A 18 11.810 -0.631 0.496 1.00 0.00 C ATOM 268 CG HIS A 18 12.612 -0.939 1.731 1.00 0.00 C ATOM 269 ND1 HIS A 18 13.441 -2.046 1.818 1.00 0.00 N ATOM 270 CD2 HIS A 18 12.724 -0.294 2.938 1.00 0.00 C ATOM 271 CE1 HIS A 18 14.008 -2.035 3.038 1.00 0.00 C ATOM 272 NE2 HIS A 18 13.605 -0.988 3.762 1.00 0.00 N ATOM 0 H HIS A 18 11.046 0.367 -1.797 1.00 0.00 H new ATOM 0 HA HIS A 18 13.425 0.678 -0.072 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.990 0.044 0.742 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.364 -1.545 0.103 1.00 0.00 H new ATOM 0 HD1 HIS A 18 13.594 -2.743 1.089 1.00 0.00 H new ATOM 0 HD2 HIS A 18 12.206 0.615 3.207 1.00 0.00 H new ATOM 0 HE1 HIS A 18 14.704 -2.782 3.389 1.00 0.00 H new