USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 5 HIS : no HD1:sc= -0.356 X(o=-0.36,f=-0.013) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 1.15 K(o=1.2,f=-0.081) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.442 -2.028 1.767 1.00 0.00 N ATOM 47 CA LEU A 3 11.869 -0.806 2.310 1.00 0.00 C ATOM 48 C LEU A 3 10.845 -0.181 1.369 1.00 0.00 C ATOM 49 O LEU A 3 9.661 -0.106 1.693 1.00 0.00 O ATOM 50 CB LEU A 3 12.974 0.202 2.637 1.00 0.00 C ATOM 51 CG LEU A 3 12.493 1.574 3.111 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.554 1.436 4.296 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.678 2.457 3.469 1.00 0.00 C ATOM 0 HA LEU A 3 11.345 -1.076 3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.615 -0.225 3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.591 0.339 1.749 1.00 0.00 H new ATOM 0 HG LEU A 3 11.944 2.045 2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.225 2.424 4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.688 0.841 4.007 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.075 0.943 5.117 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.319 3.430 3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.253 1.988 4.267 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.313 2.587 2.592 1.00 0.00 H new ATOM 65 N ILE A 4 11.305 0.243 0.209 1.00 0.00 N ATOM 66 CA ILE A 4 10.458 0.948 -0.747 1.00 0.00 C ATOM 67 C ILE A 4 9.253 0.111 -1.184 1.00 0.00 C ATOM 68 O ILE A 4 8.166 0.643 -1.421 1.00 0.00 O ATOM 69 CB ILE A 4 11.290 1.384 -1.963 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.237 2.513 -1.548 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.404 1.803 -3.131 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.532 3.794 -1.146 1.00 0.00 C ATOM 0 H ILE A 4 12.268 0.113 -0.101 1.00 0.00 H new ATOM 0 HA ILE A 4 10.061 1.832 -0.248 1.00 0.00 H new ATOM 0 HB ILE A 4 11.878 0.534 -2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.850 2.171 -0.714 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.914 2.727 -2.375 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.029 2.104 -3.972 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.774 0.965 -3.429 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.775 2.640 -2.828 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.272 4.544 -0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.941 4.163 -1.984 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.876 3.597 -0.298 1.00 0.00 H new ATOM 84 N HIS A 5 9.434 -1.200 -1.233 1.00 0.00 N ATOM 85 CA HIS A 5 8.372 -2.099 -1.680 1.00 0.00 C ATOM 86 C HIS A 5 7.336 -2.267 -0.583 1.00 0.00 C ATOM 87 O HIS A 5 6.171 -2.564 -0.846 1.00 0.00 O ATOM 88 CB HIS A 5 8.947 -3.458 -2.093 1.00 0.00 C ATOM 89 CG HIS A 5 9.953 -3.352 -3.196 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.760 -3.867 -4.459 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.162 -2.753 -3.217 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.809 -3.582 -5.209 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.674 -2.908 -4.479 1.00 0.00 N ATOM 0 H HIS A 5 10.302 -1.667 -0.970 1.00 0.00 H new ATOM 0 HA HIS A 5 7.889 -1.659 -2.553 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.413 -3.929 -1.227 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.133 -4.110 -2.411 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.638 -2.245 -2.392 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.936 -3.855 -6.246 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.577 -2.559 -4.800 1.00 0.00 H new ATOM 102 N ALA A 6 7.768 -2.043 0.646 1.00 0.00 N ATOM 103 CA ALA A 6 6.887 -2.104 1.789 1.00 0.00 C ATOM 104 C ALA A 6 6.192 -0.770 1.949 1.00 0.00 C ATOM 105 O ALA A 6 5.055 -0.689 2.411 1.00 0.00 O ATOM 106 CB ALA A 6 7.682 -2.444 3.035 1.00 0.00 C ATOM 0 H ALA A 6 8.736 -1.815 0.874 1.00 0.00 H new ATOM 0 HA ALA A 6 6.138 -2.881 1.638 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.012 -2.488 3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.168 -3.411 2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.438 -1.678 3.205 1.00 0.00 H new ATOM 112 N VAL A 7 6.909 0.275 1.564 1.00 0.00 N ATOM 113 CA VAL A 7 6.385 1.625 1.556 1.00 0.00 C ATOM 114 C VAL A 7 5.230 1.753 0.583 1.00 0.00 C ATOM 115 O VAL A 7 4.119 2.121 0.959 1.00 0.00 O ATOM 116 CB VAL A 7 7.487 2.633 1.168 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.899 3.970 0.734 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.450 2.817 2.319 1.00 0.00 C ATOM 0 H VAL A 7 7.876 0.206 1.247 1.00 0.00 H new ATOM 0 HA VAL A 7 6.029 1.845 2.562 1.00 0.00 H new ATOM 0 HB VAL A 7 8.030 2.227 0.314 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.706 4.653 0.469 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.252 3.820 -0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.318 4.395 1.553 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.224 3.530 2.035 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.911 3.194 3.188 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.911 1.860 2.564 1.00 0.00 H new ATOM 128 N ARG A 8 5.501 1.434 -0.666 1.00 0.00 N ATOM 129 CA ARG A 8 4.518 1.584 -1.717 1.00 0.00 C ATOM 130 C ARG A 8 3.330 0.666 -1.490 1.00 0.00 C ATOM 131 O ARG A 8 2.183 1.067 -1.674 1.00 0.00 O ATOM 132 CB ARG A 8 5.176 1.318 -3.059 1.00 0.00 C ATOM 133 CG ARG A 8 6.201 2.379 -3.421 1.00 0.00 C ATOM 134 CD ARG A 8 6.784 2.140 -4.803 1.00 0.00 C ATOM 135 NE ARG A 8 7.713 3.196 -5.199 1.00 0.00 N ATOM 136 CZ ARG A 8 8.111 3.407 -6.453 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.680 2.622 -7.435 1.00 0.00 N ATOM 138 NH2 ARG A 8 8.952 4.401 -6.718 1.00 0.00 N ATOM 0 H ARG A 8 6.400 1.067 -0.978 1.00 0.00 H new ATOM 0 HA ARG A 8 4.136 2.605 -1.708 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.660 0.342 -3.036 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.411 1.276 -3.834 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.735 3.364 -3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.002 2.380 -2.682 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.300 1.180 -4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.975 2.078 -5.531 1.00 0.00 H new ATOM 0 HE ARG A 8 8.079 3.809 -4.471 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.041 1.853 -7.231 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.988 2.788 -8.393 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.290 4.998 -5.963 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.260 4.567 -7.676 1.00 0.00 H new ATOM 152 N GLY A 9 3.604 -0.548 -1.040 1.00 0.00 N ATOM 153 CA GLY A 9 2.535 -1.471 -0.716 1.00 0.00 C ATOM 154 C GLY A 9 1.842 -1.108 0.580 1.00 0.00 C ATOM 155 O GLY A 9 0.895 -1.770 0.996 1.00 0.00 O ATOM 0 H GLY A 9 4.546 -0.911 -0.893 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.806 -1.479 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.939 -2.481 -0.640 1.00 0.00 H new ATOM 159 N TYR A 10 2.326 -0.059 1.224 1.00 0.00 N ATOM 160 CA TYR A 10 1.693 0.475 2.408 1.00 0.00 C ATOM 161 C TYR A 10 0.670 1.541 2.021 1.00 0.00 C ATOM 162 O TYR A 10 -0.531 1.349 2.208 1.00 0.00 O ATOM 163 CB TYR A 10 2.763 1.037 3.359 1.00 0.00 C ATOM 164 CG TYR A 10 2.305 2.181 4.233 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.366 2.004 5.241 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.828 3.448 4.035 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.961 3.068 6.026 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.432 4.512 4.811 1.00 0.00 C ATOM 169 CZ TYR A 10 1.498 4.321 5.806 1.00 0.00 C ATOM 170 OH TYR A 10 1.099 5.387 6.583 1.00 0.00 O ATOM 0 H TYR A 10 3.167 0.442 0.938 1.00 0.00 H new ATOM 0 HA TYR A 10 1.161 -0.321 2.929 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.118 0.230 4.000 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.615 1.371 2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.947 1.024 5.414 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.560 3.603 3.257 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.229 2.920 6.806 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.851 5.493 4.641 1.00 0.00 H new ATOM 0 HH TYR A 10 1.574 6.195 6.298 1.00 0.00 H new ATOM 180 N TRP A 11 1.131 2.648 1.444 1.00 0.00 N ATOM 181 CA TRP A 11 0.253 3.788 1.223 1.00 0.00 C ATOM 182 C TRP A 11 -0.616 3.627 -0.023 1.00 0.00 C ATOM 183 O TRP A 11 -1.751 4.093 -0.042 1.00 0.00 O ATOM 184 CB TRP A 11 1.038 5.109 1.195 1.00 0.00 C ATOM 185 CG TRP A 11 2.028 5.257 0.078 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.295 4.757 0.021 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.841 6.003 -1.125 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.900 5.137 -1.152 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.027 5.906 -1.870 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.779 6.742 -1.640 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.181 6.523 -3.109 1.00 0.00 C ATOM 192 CZ3 TRP A 11 0.928 7.355 -2.869 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.124 7.245 -3.590 1.00 0.00 C ATOM 0 H TRP A 11 2.092 2.777 1.126 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.427 3.824 2.074 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.326 5.932 1.135 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.568 5.215 2.141 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.756 4.150 0.787 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.846 4.886 -1.440 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.145 6.834 -1.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.100 6.435 -3.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.110 7.928 -3.280 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.213 7.741 -4.545 1.00 0.00 H new ATOM 204 N LEU A 12 -0.122 2.928 -1.040 1.00 0.00 N ATOM 205 CA LEU A 12 -0.893 2.733 -2.267 1.00 0.00 C ATOM 206 C LEU A 12 -1.991 1.723 -2.014 1.00 0.00 C ATOM 207 O LEU A 12 -3.011 1.687 -2.700 1.00 0.00 O ATOM 208 CB LEU A 12 0.001 2.249 -3.406 1.00 0.00 C ATOM 209 CG LEU A 12 1.019 3.271 -3.903 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.930 2.657 -4.952 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.301 4.481 -4.463 1.00 0.00 C ATOM 0 H LEU A 12 0.799 2.490 -1.042 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.328 3.689 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.534 1.358 -3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.631 1.951 -4.243 1.00 0.00 H new ATOM 0 HG LEU A 12 1.638 3.585 -3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.648 3.403 -5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.464 1.811 -4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.333 2.316 -5.798 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.033 5.207 -4.816 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.336 4.174 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.312 4.933 -3.683 1.00 0.00 H new ATOM 223 N THR A 13 -1.754 0.914 -1.008 1.00 0.00 N ATOM 224 CA THR A 13 -2.677 -0.094 -0.581 1.00 0.00 C ATOM 225 C THR A 13 -3.682 0.491 0.423 1.00 0.00 C ATOM 226 O THR A 13 -4.754 -0.069 0.656 1.00 0.00 O ATOM 227 CB THR A 13 -1.860 -1.255 0.021 1.00 0.00 C ATOM 228 OG1 THR A 13 -1.486 -2.182 -1.006 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.592 -1.965 1.130 1.00 0.00 C ATOM 0 H THR A 13 -0.896 0.944 -0.457 1.00 0.00 H new ATOM 0 HA THR A 13 -3.263 -0.468 -1.421 1.00 0.00 H new ATOM 0 HB THR A 13 -0.963 -0.821 0.462 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.966 -2.914 -0.613 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.971 -2.773 1.517 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.811 -1.259 1.932 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.525 -2.377 0.745 1.00 0.00 H new ATOM 237 N ASN A 14 -3.347 1.650 0.977 1.00 0.00 N ATOM 238 CA ASN A 14 -4.191 2.295 1.979 1.00 0.00 C ATOM 239 C ASN A 14 -5.038 3.420 1.389 1.00 0.00 C ATOM 240 O ASN A 14 -6.267 3.381 1.467 1.00 0.00 O ATOM 241 CB ASN A 14 -3.341 2.847 3.119 1.00 0.00 C ATOM 242 CG ASN A 14 -3.244 1.895 4.294 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.051 1.954 5.222 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.257 1.018 4.271 1.00 0.00 N ATOM 0 H ASN A 14 -2.496 2.164 0.750 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.868 1.529 2.358 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.339 3.062 2.748 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.765 3.792 3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.143 0.358 5.040 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.609 1.001 3.484 1.00 0.00 H new