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= -0.278 X(o=-0.28,f=-0.0017) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 138:sc=0.000947 USER MOD Single : A 14 ASN : amide:sc= -0.159 K(o=-0.16,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.094 -2.341 1.376 1.00 0.00 N ATOM 47 CA LEU A 3 11.757 -1.081 2.023 1.00 0.00 C ATOM 48 C LEU A 3 10.710 -0.323 1.224 1.00 0.00 C ATOM 49 O LEU A 3 9.570 -0.179 1.653 1.00 0.00 O ATOM 50 CB LEU A 3 13.004 -0.211 2.206 1.00 0.00 C ATOM 51 CG LEU A 3 12.741 1.192 2.756 1.00 0.00 C ATOM 52 CD1 LEU A 3 12.006 1.119 4.085 1.00 0.00 C ATOM 53 CD2 LEU A 3 14.047 1.957 2.908 1.00 0.00 C ATOM 0 HA LEU A 3 11.345 -1.314 3.005 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.691 -0.725 2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.508 -0.119 1.244 1.00 0.00 H new ATOM 0 HG LEU A 3 12.109 1.726 2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.829 2.128 4.459 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.052 0.611 3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.610 0.566 4.805 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.842 2.953 3.300 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.703 1.424 3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.534 2.043 1.936 1.00 0.00 H new ATOM 65 N ILE A 4 11.105 0.139 0.052 1.00 0.00 N ATOM 66 CA ILE A 4 10.241 0.946 -0.800 1.00 0.00 C ATOM 67 C ILE A 4 8.995 0.172 -1.218 1.00 0.00 C ATOM 68 O ILE A 4 7.917 0.741 -1.374 1.00 0.00 O ATOM 69 CB ILE A 4 11.013 1.437 -2.038 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.058 2.474 -1.617 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.078 2.007 -3.094 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.469 3.738 -1.017 1.00 0.00 C ATOM 0 H ILE A 4 12.032 -0.032 -0.339 1.00 0.00 H new ATOM 0 HA ILE A 4 9.917 1.813 -0.224 1.00 0.00 H new ATOM 0 HB ILE A 4 11.519 0.582 -2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.733 2.020 -0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.659 2.743 -2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.660 2.343 -3.952 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.375 1.237 -3.411 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.528 2.850 -2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.274 4.421 -0.745 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.817 4.218 -1.747 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.893 3.484 -0.127 1.00 0.00 H new ATOM 84 N HIS A 5 9.138 -1.136 -1.351 1.00 0.00 N ATOM 85 CA HIS A 5 8.022 -1.987 -1.750 1.00 0.00 C ATOM 86 C HIS A 5 7.082 -2.198 -0.575 1.00 0.00 C ATOM 87 O HIS A 5 5.914 -2.547 -0.747 1.00 0.00 O ATOM 88 CB HIS A 5 8.529 -3.331 -2.276 1.00 0.00 C ATOM 89 CG HIS A 5 9.486 -3.195 -3.416 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.172 -3.521 -4.714 1.00 0.00 N ATOM 91 CD2 HIS A 5 10.758 -2.740 -3.441 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.210 -3.271 -5.490 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.189 -2.798 -4.741 1.00 0.00 N ATOM 0 H HIS A 5 10.013 -1.634 -1.190 1.00 0.00 H new ATOM 0 HA HIS A 5 7.476 -1.491 -2.553 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.016 -3.871 -1.464 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.678 -3.933 -2.594 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.330 -2.394 -2.593 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.252 -3.427 -6.558 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.113 -2.522 -5.074 1.00 0.00 H new ATOM 102 N ALA A 6 7.599 -1.962 0.620 1.00 0.00 N ATOM 103 CA ALA A 6 6.809 -2.027 1.828 1.00 0.00 C ATOM 104 C ALA A 6 6.156 -0.682 2.053 1.00 0.00 C ATOM 105 O ALA A 6 5.029 -0.587 2.529 1.00 0.00 O ATOM 106 CB ALA A 6 7.691 -2.389 3.006 1.00 0.00 C ATOM 0 H ALA A 6 8.578 -1.721 0.775 1.00 0.00 H new ATOM 0 HA ALA A 6 6.041 -2.794 1.729 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.087 -2.436 3.912 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.155 -3.359 2.829 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.467 -1.633 3.126 1.00 0.00 H new ATOM 112 N VAL A 7 6.899 0.355 1.699 1.00 0.00 N ATOM 113 CA VAL A 7 6.413 1.717 1.745 1.00 0.00 C ATOM 114 C VAL A 7 5.252 1.908 0.789 1.00 0.00 C ATOM 115 O VAL A 7 4.161 2.302 1.185 1.00 0.00 O ATOM 116 CB VAL A 7 7.537 2.710 1.389 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.984 4.094 1.083 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.549 2.775 2.514 1.00 0.00 C ATOM 0 H VAL A 7 7.861 0.270 1.370 1.00 0.00 H new ATOM 0 HA VAL A 7 6.072 1.912 2.762 1.00 0.00 H new ATOM 0 HB VAL A 7 8.032 2.350 0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.805 4.767 0.836 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.298 4.033 0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.452 4.474 1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.339 3.479 2.253 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.056 3.106 3.428 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.981 1.787 2.672 1.00 0.00 H new ATOM 128 N ARG A 8 5.488 1.614 -0.475 1.00 0.00 N ATOM 129 CA ARG A 8 4.464 1.778 -1.485 1.00 0.00 C ATOM 130 C ARG A 8 3.366 0.745 -1.300 1.00 0.00 C ATOM 131 O ARG A 8 2.195 1.020 -1.544 1.00 0.00 O ATOM 132 CB ARG A 8 5.083 1.706 -2.874 1.00 0.00 C ATOM 133 CG ARG A 8 6.047 2.849 -3.137 1.00 0.00 C ATOM 134 CD ARG A 8 6.536 2.852 -4.576 1.00 0.00 C ATOM 135 NE ARG A 8 5.437 3.050 -5.524 1.00 0.00 N ATOM 136 CZ ARG A 8 5.076 4.239 -6.013 1.00 0.00 C ATOM 137 NH1 ARG A 8 5.714 5.342 -5.636 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.071 4.330 -6.876 1.00 0.00 N ATOM 0 H ARG A 8 6.379 1.261 -0.825 1.00 0.00 H new ATOM 0 HA ARG A 8 4.007 2.761 -1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.609 0.758 -2.986 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.291 1.722 -3.623 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.556 3.797 -2.918 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.900 2.768 -2.463 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.276 3.642 -4.707 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.036 1.908 -4.792 1.00 0.00 H new ATOM 0 HE ARG A 8 4.915 2.229 -5.830 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.484 5.283 -4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.434 6.247 -6.013 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.572 3.490 -7.168 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.798 5.240 -7.247 1.00 0.00 H new ATOM 152 N GLY A 9 3.741 -0.429 -0.815 1.00 0.00 N ATOM 153 CA GLY A 9 2.751 -1.428 -0.468 1.00 0.00 C ATOM 154 C GLY A 9 2.010 -1.059 0.802 1.00 0.00 C ATOM 155 O GLY A 9 1.101 -1.763 1.237 1.00 0.00 O ATOM 0 H GLY A 9 4.709 -0.708 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.040 -1.537 -1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.238 -2.395 -0.338 1.00 0.00 H new ATOM 159 N TYR A 10 2.434 0.036 1.413 1.00 0.00 N ATOM 160 CA TYR A 10 1.750 0.606 2.550 1.00 0.00 C ATOM 161 C TYR A 10 0.733 1.651 2.088 1.00 0.00 C ATOM 162 O TYR A 10 -0.469 1.462 2.253 1.00 0.00 O ATOM 163 CB TYR A 10 2.786 1.200 3.515 1.00 0.00 C ATOM 164 CG TYR A 10 2.304 2.353 4.362 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.274 2.206 5.280 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.909 3.594 4.246 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.861 3.270 6.058 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.503 4.662 5.015 1.00 0.00 C ATOM 169 CZ TYR A 10 1.478 4.495 5.922 1.00 0.00 C ATOM 170 OH TYR A 10 1.068 5.556 6.698 1.00 0.00 O ATOM 0 H TYR A 10 3.266 0.552 1.129 1.00 0.00 H new ATOM 0 HA TYR A 10 1.195 -0.169 3.079 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.135 0.408 4.177 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.647 1.534 2.935 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.789 1.247 5.388 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.715 3.726 3.539 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.058 3.143 6.769 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.984 5.623 4.908 1.00 0.00 H new ATOM 0 HH TYR A 10 1.605 6.347 6.481 1.00 0.00 H new ATOM 180 N TRP A 11 1.207 2.736 1.477 1.00 0.00 N ATOM 181 CA TRP A 11 0.326 3.857 1.173 1.00 0.00 C ATOM 182 C TRP A 11 -0.507 3.643 -0.092 1.00 0.00 C ATOM 183 O TRP A 11 -1.613 4.165 -0.183 1.00 0.00 O ATOM 184 CB TRP A 11 1.088 5.190 1.116 1.00 0.00 C ATOM 185 CG TRP A 11 2.147 5.302 0.058 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.432 4.855 0.124 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.018 5.958 -1.205 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.108 5.184 -1.026 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.259 5.861 -1.859 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.969 6.610 -1.848 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.480 6.398 -3.124 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.185 7.146 -3.103 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.433 7.037 -3.731 1.00 0.00 C ATOM 0 H TRP A 11 2.177 2.860 1.188 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.378 3.909 2.003 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.365 5.992 0.964 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.554 5.360 2.087 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.858 4.319 0.960 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.083 4.960 -1.226 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.003 6.695 -1.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.442 6.314 -3.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.379 7.657 -3.608 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.571 7.465 -4.713 1.00 0.00 H new ATOM 204 N LEU A 12 -0.019 2.854 -1.046 1.00 0.00 N ATOM 205 CA LEU A 12 -0.775 2.618 -2.275 1.00 0.00 C ATOM 206 C LEU A 12 -1.882 1.641 -1.981 1.00 0.00 C ATOM 207 O LEU A 12 -2.995 1.756 -2.489 1.00 0.00 O ATOM 208 CB LEU A 12 0.115 2.057 -3.382 1.00 0.00 C ATOM 209 CG LEU A 12 1.184 3.006 -3.902 1.00 0.00 C ATOM 210 CD1 LEU A 12 2.065 2.297 -4.913 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.536 4.223 -4.527 1.00 0.00 C ATOM 0 H LEU A 12 0.880 2.375 -0.996 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.180 3.569 -2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.603 1.155 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.518 1.757 -4.217 1.00 0.00 H new ATOM 0 HG LEU A 12 1.806 3.331 -3.068 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.827 2.986 -5.278 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.547 1.442 -4.439 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.456 1.953 -5.749 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.309 4.897 -4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.100 3.911 -5.355 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.068 4.738 -3.780 1.00 0.00 H new ATOM 223 N THR A 13 -1.548 0.697 -1.127 1.00 0.00 N ATOM 224 CA THR A 13 -2.450 -0.313 -0.666 1.00 0.00 C ATOM 225 C THR A 13 -3.447 0.270 0.350 1.00 0.00 C ATOM 226 O THR A 13 -4.435 -0.364 0.721 1.00 0.00 O ATOM 227 CB THR A 13 -1.592 -1.437 -0.062 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.896 -2.131 -1.110 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.408 -2.406 0.741 1.00 0.00 C ATOM 0 H THR A 13 -0.612 0.617 -0.729 1.00 0.00 H new ATOM 0 HA THR A 13 -3.054 -0.709 -1.483 1.00 0.00 H new ATOM 0 HB THR A 13 -0.876 -0.976 0.618 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.025 -2.312 -0.827 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.757 -3.181 1.147 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.898 -1.878 1.559 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.162 -2.864 0.101 1.00 0.00 H new ATOM 237 N ASN A 14 -3.199 1.502 0.768 1.00 0.00 N ATOM 238 CA ASN A 14 -4.100 2.191 1.681 1.00 0.00 C ATOM 239 C ASN A 14 -5.003 3.177 0.952 1.00 0.00 C ATOM 240 O ASN A 14 -6.223 3.151 1.123 1.00 0.00 O ATOM 241 CB ASN A 14 -3.319 2.930 2.754 1.00 0.00 C ATOM 242 CG ASN A 14 -3.108 2.104 4.006 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.921 1.246 4.345 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.018 2.365 4.709 1.00 0.00 N ATOM 0 H ASN A 14 -2.382 2.045 0.490 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.725 1.427 2.143 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.350 3.225 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.848 3.847 3.015 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.828 1.846 5.566 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.368 3.085 4.394 1.00 0.00 H new