USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 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 3 TYR OH : rot -63:sc= 0.708 USER MOD Set 1.2: A 7 HIS : no HE2:sc= 0.585 K(o=1.3,f=-0.66) USER MOD Single : A 1 ILE N :NH3+ 154:sc= -0.463 (180deg=-1.24!) USER MOD Single : A 2 ASN : amide:sc= -0.573 X(o=-0.57,f=-0.34) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.847 -7.908 -3.724 1.00 0.00 N ATOM 2 CA ILE A 1 1.568 -7.741 -2.308 1.00 0.00 C ATOM 3 C ILE A 1 0.418 -6.747 -2.133 1.00 0.00 C ATOM 4 O ILE A 1 0.166 -5.923 -3.010 1.00 0.00 O ATOM 5 CB ILE A 1 2.840 -7.348 -1.554 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.577 -6.217 -2.274 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.740 -8.564 -1.326 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.005 -4.853 -1.882 1.00 0.00 C ATOM 0 H1 ILE A 1 2.838 -8.195 -3.851 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.221 -8.640 -4.117 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.681 -7.008 -4.219 1.00 0.00 H new ATOM 0 HA ILE A 1 1.244 -8.685 -1.870 1.00 0.00 H new ATOM 0 HB ILE A 1 2.552 -6.971 -0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.638 -6.255 -2.028 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.495 -6.353 -3.352 1.00 0.00 H new ATOM 0 HG21 ILE A 1 4.637 -8.257 -0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.203 -9.310 -0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.022 -8.993 -2.287 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.547 -4.067 -2.408 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.950 -4.810 -2.152 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.111 -4.710 -0.807 1.00 0.00 H new ATOM 20 N ASN A 2 -0.249 -6.857 -0.993 1.00 0.00 N ATOM 21 CA ASN A 2 -1.366 -5.979 -0.692 1.00 0.00 C ATOM 22 C ASN A 2 -0.930 -4.944 0.347 1.00 0.00 C ATOM 23 O ASN A 2 -1.667 -4.003 0.639 1.00 0.00 O ATOM 24 CB ASN A 2 -2.543 -6.764 -0.110 1.00 0.00 C ATOM 25 CG ASN A 2 -3.856 -6.366 -0.787 1.00 0.00 C ATOM 26 OD1 ASN A 2 -4.853 -6.077 -0.145 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.802 -6.366 -2.116 1.00 0.00 N ATOM 0 H ASN A 2 -0.037 -7.541 -0.267 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.676 -5.499 -1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.372 -7.833 -0.240 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.612 -6.581 0.962 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.627 -6.114 -2.660 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.935 -6.618 -2.591 1.00 0.00 H new ATOM 34 N TYR A 3 0.267 -5.151 0.876 1.00 0.00 N ATOM 35 CA TYR A 3 0.811 -4.248 1.876 1.00 0.00 C ATOM 36 C TYR A 3 0.887 -2.817 1.338 1.00 0.00 C ATOM 37 O TYR A 3 1.028 -1.868 2.107 1.00 0.00 O ATOM 38 CB TYR A 3 2.227 -4.746 2.169 1.00 0.00 C ATOM 39 CG TYR A 3 3.169 -3.665 2.703 1.00 0.00 C ATOM 40 CD1 TYR A 3 2.819 -2.937 3.822 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.369 -3.419 2.066 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.706 -1.919 4.324 1.00 0.00 C ATOM 43 CE2 TYR A 3 5.255 -2.402 2.569 1.00 0.00 C ATOM 44 CZ TYR A 3 4.880 -1.702 3.673 1.00 0.00 C ATOM 45 OH TYR A 3 5.717 -0.741 4.148 1.00 0.00 O ATOM 0 H TYR A 3 0.876 -5.932 0.631 1.00 0.00 H new ATOM 0 HA TYR A 3 0.181 -4.235 2.765 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.173 -5.557 2.895 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.651 -5.164 1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.881 -3.130 4.321 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.643 -3.989 1.191 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.444 -1.341 5.198 1.00 0.00 H new ATOM 0 HE2 TYR A 3 6.197 -2.199 2.080 1.00 0.00 H new ATOM 0 HH TYR A 3 5.276 0.133 4.094 1.00 0.00 H new ATOM 55 N TRP A 4 0.791 -2.708 0.021 1.00 0.00 N ATOM 56 CA TRP A 4 0.847 -1.410 -0.628 1.00 0.00 C ATOM 57 C TRP A 4 -0.302 -0.559 -0.085 1.00 0.00 C ATOM 58 O TRP A 4 -0.243 0.669 -0.124 1.00 0.00 O ATOM 59 CB TRP A 4 0.815 -1.556 -2.151 1.00 0.00 C ATOM 60 CG TRP A 4 1.973 -0.860 -2.868 1.00 0.00 C ATOM 61 CD1 TRP A 4 1.908 0.084 -3.817 1.00 0.00 C ATOM 62 CD2 TRP A 4 3.381 -1.092 -2.654 1.00 0.00 C ATOM 63 NE1 TRP A 4 3.166 0.475 -4.229 1.00 0.00 N ATOM 64 CE2 TRP A 4 4.090 -0.263 -3.498 1.00 0.00 C ATOM 65 CE3 TRP A 4 4.034 -1.974 -1.774 1.00 0.00 C ATOM 66 CZ2 TRP A 4 5.489 -0.233 -3.548 1.00 0.00 C ATOM 67 CZ3 TRP A 4 5.433 -1.933 -1.836 1.00 0.00 C ATOM 68 CH2 TRP A 4 6.161 -1.104 -2.681 1.00 0.00 C ATOM 0 H TRP A 4 0.675 -3.498 -0.614 1.00 0.00 H new ATOM 0 HA TRP A 4 1.788 -0.908 -0.404 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.829 -2.616 -2.404 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.126 -1.152 -2.525 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.987 0.488 -4.210 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.378 1.176 -4.939 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.499 -2.631 -1.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.021 0.426 -4.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.984 -2.592 -1.181 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.241 -1.131 -2.669 1.00 0.00 H new ATOM 79 N LEU A 5 -1.322 -1.246 0.409 1.00 0.00 N ATOM 80 CA LEU A 5 -2.484 -0.568 0.959 1.00 0.00 C ATOM 81 C LEU A 5 -2.041 0.349 2.100 1.00 0.00 C ATOM 82 O LEU A 5 -2.764 1.269 2.479 1.00 0.00 O ATOM 83 CB LEU A 5 -3.553 -1.584 1.366 1.00 0.00 C ATOM 84 CG LEU A 5 -4.728 -1.746 0.399 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.234 -2.036 -1.019 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.704 -2.814 0.896 1.00 0.00 C ATOM 0 H LEU A 5 -1.368 -2.265 0.440 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.949 0.065 0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.074 -2.555 1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.947 -1.296 2.340 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.274 -0.803 0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.089 -2.147 -1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.610 -1.211 -1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.651 -2.957 -1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.529 -2.909 0.191 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.186 -3.770 0.980 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.093 -2.525 1.873 1.00 0.00 H new ATOM 98 N ALA A 6 -0.854 0.066 2.618 1.00 0.00 N ATOM 99 CA ALA A 6 -0.306 0.855 3.708 1.00 0.00 C ATOM 100 C ALA A 6 0.306 2.139 3.146 1.00 0.00 C ATOM 101 O ALA A 6 0.559 3.087 3.888 1.00 0.00 O ATOM 102 CB ALA A 6 0.711 0.015 4.484 1.00 0.00 C ATOM 0 H ALA A 6 -0.257 -0.699 2.303 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.092 1.144 4.406 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.123 0.606 5.302 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.219 -0.870 4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.516 -0.290 3.816 1.00 0.00 H new ATOM 108 N HIS A 7 0.526 2.129 1.839 1.00 0.00 N ATOM 109 CA HIS A 7 1.103 3.282 1.169 1.00 0.00 C ATOM 110 C HIS A 7 0.271 3.627 -0.067 1.00 0.00 C ATOM 111 O HIS A 7 0.728 4.360 -0.943 1.00 0.00 O ATOM 112 CB HIS A 7 2.578 3.038 0.841 1.00 0.00 C ATOM 113 CG HIS A 7 3.456 2.858 2.056 1.00 0.00 C ATOM 114 ND1 HIS A 7 3.845 3.913 2.863 1.00 0.00 N ATOM 115 CD2 HIS A 7 4.014 1.735 2.594 1.00 0.00 C ATOM 116 CE1 HIS A 7 4.604 3.436 3.838 1.00 0.00 C ATOM 117 NE2 HIS A 7 4.708 2.086 3.670 1.00 0.00 N ATOM 0 H HIS A 7 0.315 1.341 1.227 1.00 0.00 H new ATOM 0 HA HIS A 7 1.076 4.145 1.835 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.658 2.151 0.213 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.953 3.878 0.256 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.590 4.892 2.730 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.909 0.731 2.210 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.061 4.014 4.628 1.00 0.00 H new ATOM 126 N ALA A 8 -0.937 3.083 -0.098 1.00 0.00 N ATOM 127 CA ALA A 8 -1.838 3.325 -1.213 1.00 0.00 C ATOM 128 C ALA A 8 -1.860 4.821 -1.530 1.00 0.00 C ATOM 129 O ALA A 8 -1.232 5.265 -2.490 1.00 0.00 O ATOM 130 CB ALA A 8 -3.227 2.780 -0.873 1.00 0.00 C ATOM 0 H ALA A 8 -1.313 2.476 0.630 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.493 2.804 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.903 2.961 -1.708 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.161 1.708 -0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.607 3.282 0.017 1.00 0.00 H new ATOM 136 N LYS A 9 -2.590 5.558 -0.706 1.00 0.00 N ATOM 137 CA LYS A 9 -2.703 6.995 -0.886 1.00 0.00 C ATOM 138 C LYS A 9 -1.351 7.556 -1.331 1.00 0.00 C ATOM 139 O LYS A 9 -1.280 8.338 -2.278 1.00 0.00 O ATOM 140 CB LYS A 9 -3.255 7.653 0.380 1.00 0.00 C ATOM 141 CG LYS A 9 -4.779 7.766 0.319 1.00 0.00 C ATOM 142 CD LYS A 9 -5.444 6.681 1.169 1.00 0.00 C ATOM 143 CE LYS A 9 -6.067 5.598 0.287 1.00 0.00 C ATOM 144 NZ LYS A 9 -7.128 4.876 1.024 1.00 0.00 N ATOM 0 H LYS A 9 -3.110 5.186 0.089 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.420 7.225 -1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.965 7.069 1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.818 8.644 0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.089 8.750 0.672 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.113 7.678 -0.715 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.707 6.233 1.835 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.213 7.128 1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.484 6.049 -0.613 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.298 4.896 -0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.540 4.144 0.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.720 4.429 1.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.870 5.546 1.310 1.00 0.00 H new ATOM 158 N ALA A 10 -0.310 7.134 -0.627 1.00 0.00 N ATOM 159 CA ALA A 10 1.036 7.585 -0.938 1.00 0.00 C ATOM 160 C ALA A 10 1.216 7.630 -2.457 1.00 0.00 C ATOM 161 O ALA A 10 1.477 8.690 -3.023 1.00 0.00 O ATOM 162 CB ALA A 10 2.052 6.666 -0.257 1.00 0.00 C ATOM 0 H ALA A 10 -0.372 6.485 0.157 1.00 0.00 H new ATOM 0 HA ALA A 10 1.201 8.593 -0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.062 7.004 -0.490 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.900 6.692 0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.919 5.646 -0.617 1.00 0.00 H new ATOM 168 N GLY A 11 1.070 6.466 -3.072 1.00 0.00 N ATOM 169 CA GLY A 11 1.214 6.359 -4.514 1.00 0.00 C ATOM 170 C GLY A 11 -0.153 6.278 -5.197 1.00 0.00 C ATOM 171 O GLY A 11 -0.740 5.202 -5.294 1.00 0.00 O ATOM 0 H GLY A 11 0.854 5.589 -2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.763 7.221 -4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.800 5.474 -4.760 1.00 0.00 H new TER 175 GLY A 11