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= -0.329 X(o=-0.33,f=-0.012) 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= 1.18 K(o=1.2,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.375 -2.179 1.453 1.00 0.00 N ATOM 47 CA LEU A 3 11.936 -0.933 2.065 1.00 0.00 C ATOM 48 C LEU A 3 10.852 -0.263 1.236 1.00 0.00 C ATOM 49 O LEU A 3 9.696 -0.188 1.647 1.00 0.00 O ATOM 50 CB LEU A 3 13.111 0.028 2.255 1.00 0.00 C ATOM 51 CG LEU A 3 12.731 1.425 2.755 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.968 1.340 4.067 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.972 2.288 2.912 1.00 0.00 C ATOM 0 HA LEU A 3 11.522 -1.181 3.042 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.813 -0.416 2.961 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.636 0.129 1.305 1.00 0.00 H new ATOM 0 HG LEU A 3 12.079 1.888 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.709 2.344 4.403 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.057 0.760 3.921 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.590 0.855 4.819 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.685 3.277 3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.648 1.826 3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.475 2.381 1.949 1.00 0.00 H new ATOM 65 N ILE A 4 11.231 0.204 0.062 1.00 0.00 N ATOM 66 CA ILE A 4 10.338 0.976 -0.793 1.00 0.00 C ATOM 67 C ILE A 4 9.106 0.169 -1.206 1.00 0.00 C ATOM 68 O ILE A 4 8.018 0.716 -1.372 1.00 0.00 O ATOM 69 CB ILE A 4 11.095 1.486 -2.032 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.148 2.514 -1.606 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.144 2.081 -3.060 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.569 3.753 -0.949 1.00 0.00 C ATOM 0 H ILE A 4 12.162 0.062 -0.329 1.00 0.00 H new ATOM 0 HA ILE A 4 9.985 1.832 -0.217 1.00 0.00 H new ATOM 0 HB ILE A 4 11.593 0.639 -2.504 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.845 2.040 -0.914 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.723 2.815 -2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.712 2.431 -3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.432 1.320 -3.380 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.606 2.918 -2.616 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.377 4.432 -0.676 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.895 4.252 -1.645 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.018 3.466 -0.053 1.00 0.00 H new ATOM 84 N HIS A 5 9.268 -1.141 -1.320 1.00 0.00 N ATOM 85 CA HIS A 5 8.168 -2.007 -1.741 1.00 0.00 C ATOM 86 C HIS A 5 7.223 -2.255 -0.575 1.00 0.00 C ATOM 87 O HIS A 5 6.067 -2.641 -0.759 1.00 0.00 O ATOM 88 CB HIS A 5 8.699 -3.326 -2.307 1.00 0.00 C ATOM 89 CG HIS A 5 9.637 -3.124 -3.454 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.335 -3.445 -4.758 1.00 0.00 N ATOM 91 CD2 HIS A 5 10.877 -2.590 -3.480 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.351 -3.113 -5.533 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.301 -2.592 -4.783 1.00 0.00 N ATOM 0 H HIS A 5 10.143 -1.629 -1.129 1.00 0.00 H new ATOM 0 HA HIS A 5 7.614 -1.506 -2.534 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.210 -3.876 -1.517 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.860 -3.941 -2.633 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.433 -2.227 -2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.396 -3.246 -6.604 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.201 -2.248 -5.117 1.00 0.00 H new ATOM 102 N ALA A 6 7.726 -2.004 0.623 1.00 0.00 N ATOM 103 CA ALA A 6 6.930 -2.088 1.825 1.00 0.00 C ATOM 104 C ALA A 6 6.211 -0.771 2.010 1.00 0.00 C ATOM 105 O ALA A 6 5.044 -0.721 2.386 1.00 0.00 O ATOM 106 CB ALA A 6 7.823 -2.378 3.018 1.00 0.00 C ATOM 0 H ALA A 6 8.697 -1.737 0.784 1.00 0.00 H new ATOM 0 HA ALA A 6 6.203 -2.896 1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.215 -2.440 3.921 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.341 -3.325 2.863 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.555 -1.578 3.128 1.00 0.00 H new ATOM 112 N VAL A 7 6.942 0.292 1.714 1.00 0.00 N ATOM 113 CA VAL A 7 6.414 1.639 1.732 1.00 0.00 C ATOM 114 C VAL A 7 5.256 1.784 0.760 1.00 0.00 C ATOM 115 O VAL A 7 4.151 2.150 1.144 1.00 0.00 O ATOM 116 CB VAL A 7 7.515 2.657 1.373 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.928 4.015 1.009 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.490 2.784 2.526 1.00 0.00 C ATOM 0 H VAL A 7 7.927 0.239 1.453 1.00 0.00 H new ATOM 0 HA VAL A 7 6.053 1.839 2.741 1.00 0.00 H new ATOM 0 HB VAL A 7 8.046 2.290 0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.734 4.706 0.762 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.267 3.907 0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.362 4.405 1.855 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.266 3.504 2.268 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.960 3.125 3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.946 1.814 2.725 1.00 0.00 H new ATOM 128 N ARG A 8 5.510 1.478 -0.497 1.00 0.00 N ATOM 129 CA ARG A 8 4.509 1.643 -1.534 1.00 0.00 C ATOM 130 C ARG A 8 3.377 0.641 -1.368 1.00 0.00 C ATOM 131 O ARG A 8 2.237 0.912 -1.735 1.00 0.00 O ATOM 132 CB ARG A 8 5.155 1.528 -2.906 1.00 0.00 C ATOM 133 CG ARG A 8 6.136 2.652 -3.186 1.00 0.00 C ATOM 134 CD ARG A 8 6.706 2.556 -4.590 1.00 0.00 C ATOM 135 NE ARG A 8 7.684 3.609 -4.850 1.00 0.00 N ATOM 136 CZ ARG A 8 8.379 3.722 -5.980 1.00 0.00 C ATOM 137 NH1 ARG A 8 8.168 2.878 -6.983 1.00 0.00 N ATOM 138 NH2 ARG A 8 9.280 4.687 -6.107 1.00 0.00 N ATOM 0 H ARG A 8 6.404 1.113 -0.826 1.00 0.00 H new ATOM 0 HA ARG A 8 4.074 2.638 -1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.673 0.572 -2.980 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.378 1.530 -3.671 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.636 3.612 -3.060 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.948 2.617 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.176 1.582 -4.726 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.896 2.624 -5.317 1.00 0.00 H new ATOM 0 HE ARG A 8 7.845 4.302 -4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.471 2.139 -6.890 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.703 2.969 -7.847 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.439 5.340 -5.340 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.814 4.776 -6.972 1.00 0.00 H new ATOM 152 N GLY A 9 3.684 -0.509 -0.789 1.00 0.00 N ATOM 153 CA GLY A 9 2.644 -1.465 -0.471 1.00 0.00 C ATOM 154 C GLY A 9 1.890 -1.062 0.775 1.00 0.00 C ATOM 155 O GLY A 9 0.865 -1.650 1.117 1.00 0.00 O ATOM 0 H GLY A 9 4.629 -0.797 -0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.951 -1.544 -1.309 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.085 -2.452 -0.329 1.00 0.00 H new ATOM 159 N TYR A 10 2.411 -0.052 1.452 1.00 0.00 N ATOM 160 CA TYR A 10 1.745 0.538 2.593 1.00 0.00 C ATOM 161 C TYR A 10 0.741 1.591 2.127 1.00 0.00 C ATOM 162 O TYR A 10 -0.463 1.438 2.332 1.00 0.00 O ATOM 163 CB TYR A 10 2.787 1.141 3.555 1.00 0.00 C ATOM 164 CG TYR A 10 2.326 2.379 4.296 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.350 2.320 5.283 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.875 3.613 3.988 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.934 3.463 5.940 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.469 4.755 4.638 1.00 0.00 C ATOM 169 CZ TYR A 10 1.498 4.679 5.612 1.00 0.00 C ATOM 170 OH TYR A 10 1.091 5.826 6.257 1.00 0.00 O ATOM 0 H TYR A 10 3.307 0.379 1.223 1.00 0.00 H new ATOM 0 HA TYR A 10 1.195 -0.234 3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.069 0.382 4.285 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.685 1.387 2.988 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.910 1.368 5.541 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.635 3.679 3.224 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.173 3.405 6.704 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.910 5.708 4.386 1.00 0.00 H new ATOM 0 HH TYR A 10 1.590 6.593 5.906 1.00 0.00 H new ATOM 180 N TRP A 11 1.219 2.642 1.463 1.00 0.00 N ATOM 181 CA TRP A 11 0.350 3.765 1.149 1.00 0.00 C ATOM 182 C TRP A 11 -0.525 3.509 -0.075 1.00 0.00 C ATOM 183 O TRP A 11 -1.701 3.842 -0.047 1.00 0.00 O ATOM 184 CB TRP A 11 1.125 5.091 1.027 1.00 0.00 C ATOM 185 CG TRP A 11 2.169 5.157 -0.052 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.429 4.645 -0.010 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.054 5.830 -1.311 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.098 4.936 -1.174 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.276 5.664 -1.987 1.00 0.00 C ATOM 190 CE3 TRP A 11 1.033 6.548 -1.934 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.503 6.193 -3.256 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.259 7.075 -3.191 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.486 6.894 -3.841 1.00 0.00 C ATOM 0 H TRP A 11 2.182 2.736 1.140 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.324 3.866 2.000 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.406 5.893 0.857 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.608 5.294 1.983 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.843 4.090 0.819 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.053 4.654 -1.395 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.082 6.690 -1.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.448 6.054 -3.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.476 7.636 -3.680 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.632 7.317 -4.824 1.00 0.00 H new ATOM 204 N LEU A 12 0.002 2.866 -1.117 1.00 0.00 N ATOM 205 CA LEU A 12 -0.775 2.666 -2.347 1.00 0.00 C ATOM 206 C LEU A 12 -1.949 1.747 -2.086 1.00 0.00 C ATOM 207 O LEU A 12 -2.999 1.845 -2.721 1.00 0.00 O ATOM 208 CB LEU A 12 0.098 2.078 -3.457 1.00 0.00 C ATOM 209 CG LEU A 12 1.140 3.031 -4.024 1.00 0.00 C ATOM 210 CD1 LEU A 12 2.036 2.317 -5.021 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.455 4.213 -4.680 1.00 0.00 C ATOM 0 H LEU A 12 0.946 2.480 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.144 3.639 -2.671 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.607 1.195 -3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.548 1.744 -4.269 1.00 0.00 H new ATOM 0 HG LEU A 12 1.764 3.392 -3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.773 3.017 -5.414 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.547 1.492 -4.525 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.431 1.929 -5.841 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.207 4.891 -5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.186 3.860 -5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.149 4.739 -3.941 1.00 0.00 H new ATOM 223 N THR A 13 -1.755 0.871 -1.126 1.00 0.00 N ATOM 224 CA THR A 13 -2.749 -0.104 -0.752 1.00 0.00 C ATOM 225 C THR A 13 -3.762 0.480 0.247 1.00 0.00 C ATOM 226 O THR A 13 -4.853 -0.066 0.439 1.00 0.00 O ATOM 227 CB THR A 13 -2.032 -1.358 -0.195 1.00 0.00 C ATOM 228 OG1 THR A 13 -2.043 -2.403 -1.175 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.633 -1.853 1.109 1.00 0.00 C ATOM 0 H THR A 13 -0.895 0.817 -0.580 1.00 0.00 H new ATOM 0 HA THR A 13 -3.327 -0.392 -1.630 1.00 0.00 H new ATOM 0 HB THR A 13 -1.005 -1.067 0.025 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.586 -3.192 -0.817 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.088 -2.734 1.450 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.563 -1.069 1.863 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.680 -2.112 0.952 1.00 0.00 H new ATOM 237 N ASN A 14 -3.407 1.598 0.874 1.00 0.00 N ATOM 238 CA ASN A 14 -4.302 2.245 1.831 1.00 0.00 C ATOM 239 C ASN A 14 -4.994 3.488 1.262 1.00 0.00 C ATOM 240 O ASN A 14 -6.171 3.720 1.538 1.00 0.00 O ATOM 241 CB ASN A 14 -3.563 2.605 3.110 1.00 0.00 C ATOM 242 CG ASN A 14 -3.494 1.449 4.094 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.403 1.256 4.903 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.415 0.683 4.052 1.00 0.00 N ATOM 0 H ASN A 14 -2.514 2.072 0.739 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.081 1.516 2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.551 2.926 2.862 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.059 3.452 3.585 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.317 -0.096 4.703 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.682 0.872 3.369 1.00 0.00 H new