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 Set 1.1: A 13 THR OG1 : rot -80:sc= 1.21 USER MOD Set 1.2: A 14 ASN : amide:sc= -1.32 K(o=-0.11,f=1.2) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-5.9e-05) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -13.267 1.790 2.393 1.00 0.00 N ATOM 47 CA LEU A 3 -12.161 1.053 2.983 1.00 0.00 C ATOM 48 C LEU A 3 -11.337 0.305 1.953 1.00 0.00 C ATOM 49 O LEU A 3 -10.163 0.034 2.182 1.00 0.00 O ATOM 50 CB LEU A 3 -12.669 0.078 4.044 1.00 0.00 C ATOM 51 CG LEU A 3 -14.003 -0.615 3.736 1.00 0.00 C ATOM 52 CD1 LEU A 3 -13.834 -1.720 2.707 1.00 0.00 C ATOM 53 CD2 LEU A 3 -14.607 -1.169 5.007 1.00 0.00 C ATOM 0 HA LEU A 3 -11.509 1.794 3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.910 -0.689 4.197 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.771 0.617 4.986 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.677 0.130 3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.799 -2.188 2.514 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.444 -1.298 1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.138 -2.468 3.087 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.553 -1.659 4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.922 -1.892 5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.781 -0.356 5.712 1.00 0.00 H new ATOM 65 N ILE A 4 -11.952 -0.042 0.840 1.00 0.00 N ATOM 66 CA ILE A 4 -11.241 -0.720 -0.228 1.00 0.00 C ATOM 67 C ILE A 4 -10.058 0.122 -0.707 1.00 0.00 C ATOM 68 O ILE A 4 -8.944 -0.379 -0.840 1.00 0.00 O ATOM 69 CB ILE A 4 -12.172 -1.049 -1.419 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.257 -2.043 -0.993 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.379 -1.604 -2.594 1.00 0.00 C ATOM 72 CD1 ILE A 4 -12.716 -3.371 -0.499 1.00 0.00 C ATOM 0 H ILE A 4 -12.939 0.133 0.651 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.869 -1.661 0.178 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.651 -0.123 -1.738 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.860 -1.592 -0.205 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.921 -2.224 -1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.057 -1.827 -3.418 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.645 -0.867 -2.918 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.867 -2.516 -2.289 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.545 -4.019 -0.217 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.138 -3.846 -1.292 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.075 -3.203 0.367 1.00 0.00 H new ATOM 84 N HIS A 5 -10.290 1.413 -0.919 1.00 0.00 N ATOM 85 CA HIS A 5 -9.225 2.314 -1.352 1.00 0.00 C ATOM 86 C HIS A 5 -8.210 2.510 -0.237 1.00 0.00 C ATOM 87 O HIS A 5 -7.025 2.736 -0.491 1.00 0.00 O ATOM 88 CB HIS A 5 -9.791 3.669 -1.790 1.00 0.00 C ATOM 89 CG HIS A 5 -10.424 3.655 -3.146 1.00 0.00 C ATOM 90 ND1 HIS A 5 -10.008 4.470 -4.173 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.455 2.928 -3.639 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.755 4.248 -5.237 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.640 3.317 -4.940 1.00 0.00 N ATOM 0 H HIS A 5 -11.200 1.858 -0.799 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.729 1.858 -2.209 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.530 3.996 -1.059 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.988 4.406 -1.783 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -12.025 2.181 -3.106 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.658 4.745 -6.191 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.347 2.947 -5.575 1.00 0.00 H new ATOM 102 N ALA A 6 -8.682 2.400 0.998 1.00 0.00 N ATOM 103 CA ALA A 6 -7.822 2.546 2.156 1.00 0.00 C ATOM 104 C ALA A 6 -6.866 1.364 2.271 1.00 0.00 C ATOM 105 O ALA A 6 -5.649 1.548 2.324 1.00 0.00 O ATOM 106 CB ALA A 6 -8.652 2.691 3.421 1.00 0.00 C ATOM 0 H ALA A 6 -9.659 2.210 1.220 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.228 3.451 2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.990 2.799 4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.288 3.572 3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.274 1.805 3.552 1.00 0.00 H new ATOM 112 N VAL A 7 -7.418 0.153 2.279 1.00 0.00 N ATOM 113 CA VAL A 7 -6.613 -1.056 2.424 1.00 0.00 C ATOM 114 C VAL A 7 -5.687 -1.256 1.222 1.00 0.00 C ATOM 115 O VAL A 7 -4.560 -1.722 1.379 1.00 0.00 O ATOM 116 CB VAL A 7 -7.488 -2.316 2.645 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.501 -2.483 1.528 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.624 -3.564 2.769 1.00 0.00 C ATOM 0 H VAL A 7 -8.420 -0.017 2.187 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.000 -0.918 3.314 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.032 -2.179 3.580 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.100 -3.375 1.711 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.152 -1.609 1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.980 -2.585 0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.262 -4.434 2.924 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.044 -3.697 1.856 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.947 -3.455 3.616 1.00 0.00 H new ATOM 128 N ARG A 8 -6.153 -0.894 0.026 1.00 0.00 N ATOM 129 CA ARG A 8 -5.318 -0.976 -1.165 1.00 0.00 C ATOM 130 C ARG A 8 -4.078 -0.115 -1.005 1.00 0.00 C ATOM 131 O ARG A 8 -2.960 -0.625 -1.024 1.00 0.00 O ATOM 132 CB ARG A 8 -6.098 -0.565 -2.415 1.00 0.00 C ATOM 133 CG ARG A 8 -6.689 -1.744 -3.172 1.00 0.00 C ATOM 134 CD ARG A 8 -7.615 -2.576 -2.300 1.00 0.00 C ATOM 135 NE ARG A 8 -8.207 -3.689 -3.035 1.00 0.00 N ATOM 136 CZ ARG A 8 -8.949 -4.644 -2.478 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.181 -4.631 -1.168 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.451 -5.613 -3.231 1.00 0.00 N ATOM 0 H ARG A 8 -7.097 -0.544 -0.140 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.008 -2.014 -1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.902 0.112 -2.126 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.437 -0.010 -3.081 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.239 -1.379 -4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.883 -2.374 -3.548 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.059 -2.961 -1.446 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.408 -1.941 -1.904 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.042 -3.739 -4.040 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.790 -3.888 -0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.750 -5.364 -0.743 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.268 -5.626 -4.234 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.020 -6.346 -2.807 1.00 0.00 H new ATOM 152 N GLY A 9 -4.287 1.182 -0.814 1.00 0.00 N ATOM 153 CA GLY A 9 -3.178 2.094 -0.591 1.00 0.00 C ATOM 154 C GLY A 9 -2.301 1.650 0.563 1.00 0.00 C ATOM 155 O GLY A 9 -1.089 1.861 0.555 1.00 0.00 O ATOM 0 H GLY A 9 -5.208 1.621 -0.809 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.577 2.162 -1.498 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.565 3.093 -0.389 1.00 0.00 H new ATOM 159 N TYR A 10 -2.926 1.021 1.549 1.00 0.00 N ATOM 160 CA TYR A 10 -2.216 0.458 2.685 1.00 0.00 C ATOM 161 C TYR A 10 -1.152 -0.546 2.232 1.00 0.00 C ATOM 162 O TYR A 10 0.038 -0.308 2.411 1.00 0.00 O ATOM 163 CB TYR A 10 -3.215 -0.199 3.644 1.00 0.00 C ATOM 164 CG TYR A 10 -2.593 -1.079 4.705 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.642 -2.463 4.591 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.967 -0.533 5.816 1.00 0.00 C ATOM 167 CE1 TYR A 10 -2.086 -3.278 5.556 1.00 0.00 C ATOM 168 CE2 TYR A 10 -1.407 -1.341 6.785 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.468 -2.711 6.652 1.00 0.00 C ATOM 170 OH TYR A 10 -0.911 -3.518 7.620 1.00 0.00 O ATOM 0 H TYR A 10 -3.937 0.888 1.582 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.701 1.264 3.208 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.794 0.583 4.135 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.916 -0.797 3.062 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.123 -2.908 3.733 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.917 0.540 5.924 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.134 -4.352 5.454 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.923 -0.901 7.644 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.515 -2.961 8.322 1.00 0.00 H new ATOM 180 N TRP A 11 -1.564 -1.650 1.615 1.00 0.00 N ATOM 181 CA TRP A 11 -0.607 -2.699 1.276 1.00 0.00 C ATOM 182 C TRP A 11 0.304 -2.276 0.127 1.00 0.00 C ATOM 183 O TRP A 11 1.433 -2.756 0.014 1.00 0.00 O ATOM 184 CB TRP A 11 -1.299 -4.038 0.975 1.00 0.00 C ATOM 185 CG TRP A 11 -2.163 -4.074 -0.250 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.506 -3.860 -0.301 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.753 -4.385 -1.588 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.959 -4.007 -1.589 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.902 -4.327 -2.399 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.528 -4.701 -2.180 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.861 -4.575 -3.768 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.488 -4.947 -3.540 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.648 -4.883 -4.320 1.00 0.00 C ATOM 0 H TRP A 11 -2.529 -1.840 1.345 1.00 0.00 H new ATOM 0 HA TRP A 11 0.018 -2.852 2.156 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.532 -4.806 0.876 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.912 -4.308 1.835 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -4.125 -3.611 0.548 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.926 -3.896 -1.893 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.372 -4.752 -1.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.755 -4.526 -4.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.454 -5.193 -4.008 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.584 -5.081 -5.380 1.00 0.00 H new ATOM 204 N LEU A 12 -0.174 -1.358 -0.699 1.00 0.00 N ATOM 205 CA LEU A 12 0.615 -0.838 -1.809 1.00 0.00 C ATOM 206 C LEU A 12 1.791 -0.007 -1.316 1.00 0.00 C ATOM 207 O LEU A 12 2.821 0.080 -1.972 1.00 0.00 O ATOM 208 CB LEU A 12 -0.262 0.019 -2.712 1.00 0.00 C ATOM 209 CG LEU A 12 -1.323 -0.741 -3.496 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.334 0.235 -4.075 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.676 -1.554 -4.606 1.00 0.00 C ATOM 0 H LEU A 12 -1.108 -0.955 -0.622 1.00 0.00 H new ATOM 0 HA LEU A 12 1.005 -1.690 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.756 0.774 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.378 0.548 -3.417 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.839 -1.426 -2.823 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.091 -0.314 -4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.811 0.787 -3.266 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.826 0.933 -4.740 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.446 -2.092 -5.159 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.143 -0.886 -5.283 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.026 -2.267 -4.173 1.00 0.00 H new ATOM 223 N THR A 13 1.626 0.630 -0.180 1.00 0.00 N ATOM 224 CA THR A 13 2.698 1.421 0.395 1.00 0.00 C ATOM 225 C THR A 13 3.535 0.578 1.353 1.00 0.00 C ATOM 226 O THR A 13 4.578 1.009 1.846 1.00 0.00 O ATOM 227 CB THR A 13 2.137 2.662 1.107 1.00 0.00 C ATOM 228 OG1 THR A 13 1.167 2.268 2.083 1.00 0.00 O ATOM 229 CG2 THR A 13 1.490 3.597 0.097 1.00 0.00 C ATOM 0 H THR A 13 0.764 0.619 0.365 1.00 0.00 H new ATOM 0 HA THR A 13 3.345 1.759 -0.414 1.00 0.00 H new ATOM 0 HB THR A 13 2.957 3.182 1.602 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.309 2.096 1.641 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.096 4.473 0.612 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.233 3.911 -0.636 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.677 3.078 -0.410 1.00 0.00 H new ATOM 237 N ASN A 14 3.049 -0.628 1.618 1.00 0.00 N ATOM 238 CA ASN A 14 3.708 -1.559 2.527 1.00 0.00 C ATOM 239 C ASN A 14 4.630 -2.509 1.777 1.00 0.00 C ATOM 240 O ASN A 14 5.843 -2.501 1.973 1.00 0.00 O ATOM 241 CB ASN A 14 2.663 -2.379 3.276 1.00 0.00 C ATOM 242 CG ASN A 14 2.062 -1.656 4.472 1.00 0.00 C ATOM 243 OD1 ASN A 14 1.668 -2.288 5.450 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.984 -0.337 4.408 1.00 0.00 N ATOM 0 H ASN A 14 2.187 -0.989 1.209 1.00 0.00 H new ATOM 0 HA ASN A 14 4.303 -0.972 3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.863 -2.649 2.586 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.119 -3.309 3.616 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.587 0.189 5.187 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.321 0.154 3.580 1.00 0.00 H new