USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 135 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 1 ILE N :NH3+ -172:sc= -0.825 (180deg=-1.29!) USER MOD Single : A 2 ASN : amide:sc= -0.785 K(o=-0.78,f=-2.7) USER MOD Single : A 5 LYS NZ :NH3+ -143:sc= -0.118 (180deg=-1.09) USER MOD Single : A 8 LYS NZ :NH3+ -173:sc= 0.771 (180deg=0.731) USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.676) USER MOD Single : A 13 SER OG : rot 91:sc= 0.766 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.180 8.232 0.338 1.00 0.00 N ATOM 2 CA ILE A 1 7.365 7.620 0.980 1.00 0.00 C ATOM 3 C ILE A 1 7.469 6.176 0.500 1.00 0.00 C ATOM 4 O ILE A 1 6.531 5.647 -0.097 1.00 0.00 O ATOM 5 CB ILE A 1 7.216 7.667 2.512 1.00 0.00 C ATOM 6 CG1 ILE A 1 5.948 8.446 2.906 1.00 0.00 C ATOM 7 CG2 ILE A 1 8.435 8.365 3.119 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.952 8.716 4.414 1.00 0.00 C ATOM 0 H1 ILE A 1 6.163 9.252 0.541 1.00 0.00 H new ATOM 0 H2 ILE A 1 6.227 8.084 -0.690 1.00 0.00 H new ATOM 0 H3 ILE A 1 5.316 7.790 0.712 1.00 0.00 H new ATOM 0 HA ILE A 1 8.268 8.168 0.712 1.00 0.00 H new ATOM 0 HB ILE A 1 7.140 6.646 2.887 1.00 0.00 H new ATOM 0 HG12 ILE A 1 5.904 9.388 2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 1 5.060 7.876 2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 1 8.332 8.400 4.204 1.00 0.00 H new ATOM 0 HG22 ILE A 1 9.338 7.813 2.858 1.00 0.00 H new ATOM 0 HG23 ILE A 1 8.505 9.380 2.729 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.052 9.268 4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.975 7.769 4.953 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.832 9.304 4.676 1.00 0.00 H new ATOM 22 N ASN A 2 8.609 5.545 0.758 1.00 0.00 N ATOM 23 CA ASN A 2 8.812 4.158 0.343 1.00 0.00 C ATOM 24 C ASN A 2 8.085 3.209 1.286 1.00 0.00 C ATOM 25 O ASN A 2 7.847 3.541 2.447 1.00 0.00 O ATOM 26 CB ASN A 2 10.304 3.817 0.339 1.00 0.00 C ATOM 27 CG ASN A 2 10.847 3.845 1.761 1.00 0.00 C ATOM 28 OD1 ASN A 2 10.657 2.893 2.520 1.00 0.00 O ATOM 29 ND2 ASN A 2 11.512 4.881 2.169 1.00 0.00 N ATOM 0 H ASN A 2 9.400 5.964 1.247 1.00 0.00 H new ATOM 0 HA ASN A 2 8.411 4.043 -0.664 1.00 0.00 H new ATOM 0 HB2 ASN A 2 10.459 2.831 -0.099 1.00 0.00 H new ATOM 0 HB3 ASN A 2 10.847 4.530 -0.281 1.00 0.00 H new ATOM 0 HD21 ASN A 2 11.879 4.909 3.120 1.00 0.00 H new ATOM 0 HD22 ASN A 2 11.668 5.668 1.539 1.00 0.00 H new ATOM 36 N TRP A 3 7.730 2.029 0.784 1.00 0.00 N ATOM 37 CA TRP A 3 7.025 1.046 1.601 1.00 0.00 C ATOM 38 C TRP A 3 7.989 0.314 2.526 1.00 0.00 C ATOM 39 O TRP A 3 9.180 0.176 2.230 1.00 0.00 O ATOM 40 CB TRP A 3 6.289 0.037 0.707 1.00 0.00 C ATOM 41 CG TRP A 3 4.892 0.511 0.440 1.00 0.00 C ATOM 42 CD1 TRP A 3 4.350 0.686 -0.789 1.00 0.00 C ATOM 43 CD2 TRP A 3 3.848 0.865 1.399 1.00 0.00 C ATOM 44 NE1 TRP A 3 3.046 1.122 -0.644 1.00 0.00 N ATOM 45 CE2 TRP A 3 2.693 1.254 0.685 1.00 0.00 C ATOM 46 CE3 TRP A 3 3.799 0.890 2.807 1.00 0.00 C ATOM 47 CZ2 TRP A 3 1.529 1.653 1.342 1.00 0.00 C ATOM 48 CZ3 TRP A 3 2.629 1.289 3.471 1.00 0.00 C ATOM 49 CH2 TRP A 3 1.495 1.672 2.742 1.00 0.00 C ATOM 0 H TRP A 3 7.916 1.733 -0.174 1.00 0.00 H new ATOM 0 HA TRP A 3 6.296 1.577 2.213 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.826 -0.087 -0.234 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.264 -0.939 1.191 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.854 0.513 -1.728 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.420 1.322 -1.424 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.668 0.600 3.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.658 1.946 0.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.602 1.301 4.551 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.598 1.981 3.258 1.00 0.00 H new ATOM 60 N LEU A 4 7.458 -0.138 3.658 1.00 0.00 N ATOM 61 CA LEU A 4 8.255 -0.841 4.664 1.00 0.00 C ATOM 62 C LEU A 4 9.237 -1.816 4.033 1.00 0.00 C ATOM 63 O LEU A 4 10.378 -1.928 4.485 1.00 0.00 O ATOM 64 CB LEU A 4 7.363 -1.614 5.649 1.00 0.00 C ATOM 65 CG LEU A 4 5.881 -1.420 5.321 1.00 0.00 C ATOM 66 CD1 LEU A 4 5.075 -2.530 5.999 1.00 0.00 C ATOM 67 CD2 LEU A 4 5.415 -0.057 5.843 1.00 0.00 C ATOM 0 H LEU A 4 6.474 -0.030 3.905 1.00 0.00 H new ATOM 0 HA LEU A 4 8.811 -0.071 5.199 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.611 -2.675 5.613 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.561 -1.275 6.666 1.00 0.00 H new ATOM 0 HG LEU A 4 5.732 -1.460 4.242 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.017 -2.402 5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.410 -3.500 5.631 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.223 -2.480 7.078 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.359 0.081 5.609 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.556 -0.013 6.923 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.998 0.733 5.369 1.00 0.00 H new ATOM 79 N LYS A 5 8.788 -2.539 3.012 1.00 0.00 N ATOM 80 CA LYS A 5 9.642 -3.522 2.354 1.00 0.00 C ATOM 81 C LYS A 5 10.517 -2.865 1.297 1.00 0.00 C ATOM 82 O LYS A 5 11.722 -3.105 1.253 1.00 0.00 O ATOM 83 CB LYS A 5 8.778 -4.604 1.698 1.00 0.00 C ATOM 84 CG LYS A 5 8.348 -5.633 2.749 1.00 0.00 C ATOM 85 CD LYS A 5 7.269 -5.039 3.658 1.00 0.00 C ATOM 86 CE LYS A 5 7.693 -5.206 5.123 1.00 0.00 C ATOM 87 NZ LYS A 5 8.006 -6.642 5.376 1.00 0.00 N1+ ATOM 0 H LYS A 5 7.847 -2.464 2.625 1.00 0.00 H new ATOM 0 HA LYS A 5 10.287 -3.971 3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.899 -4.151 1.238 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.337 -5.096 0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.968 -6.529 2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.209 -5.937 3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.123 -3.984 3.427 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.316 -5.538 3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.565 -4.587 5.336 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.895 -4.872 5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.689 -6.903 6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.515 -7.233 4.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.032 -6.793 5.298 1.00 0.00 H new ATOM 101 N LEU A 6 9.916 -2.034 0.453 1.00 0.00 N ATOM 102 CA LEU A 6 10.682 -1.358 -0.583 1.00 0.00 C ATOM 103 C LEU A 6 11.871 -0.641 0.046 1.00 0.00 C ATOM 104 O LEU A 6 12.995 -0.713 -0.450 1.00 0.00 O ATOM 105 CB LEU A 6 9.798 -0.339 -1.315 1.00 0.00 C ATOM 106 CG LEU A 6 9.648 -0.728 -2.791 1.00 0.00 C ATOM 107 CD1 LEU A 6 11.008 -0.601 -3.486 1.00 0.00 C ATOM 108 CD2 LEU A 6 9.123 -2.168 -2.912 1.00 0.00 C ATOM 0 H LEU A 6 8.920 -1.816 0.465 1.00 0.00 H new ATOM 0 HA LEU A 6 11.038 -2.098 -1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.817 -0.293 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 6 10.237 0.656 -1.237 1.00 0.00 H new ATOM 0 HG LEU A 6 8.932 -0.060 -3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.907 -0.876 -4.536 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.359 0.428 -3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.726 -1.264 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.021 -2.431 -3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.824 -2.852 -2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.151 -2.243 -2.424 1.00 0.00 H new ATOM 120 N GLY A 7 11.612 0.046 1.147 1.00 0.00 N ATOM 121 CA GLY A 7 12.655 0.786 1.843 1.00 0.00 C ATOM 122 C GLY A 7 13.870 -0.084 2.158 1.00 0.00 C ATOM 123 O GLY A 7 15.008 0.374 2.057 1.00 0.00 O ATOM 0 H GLY A 7 10.690 0.107 1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.966 1.633 1.232 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.252 1.193 2.770 1.00 0.00 H new ATOM 127 N LYS A 8 13.632 -1.332 2.545 1.00 0.00 N ATOM 128 CA LYS A 8 14.739 -2.227 2.887 1.00 0.00 C ATOM 129 C LYS A 8 15.739 -2.307 1.752 1.00 0.00 C ATOM 130 O LYS A 8 16.951 -2.313 1.977 1.00 0.00 O ATOM 131 CB LYS A 8 14.213 -3.631 3.206 1.00 0.00 C ATOM 132 CG LYS A 8 13.931 -3.757 4.712 1.00 0.00 C ATOM 133 CD LYS A 8 13.334 -2.450 5.244 1.00 0.00 C ATOM 134 CE LYS A 8 12.573 -2.707 6.548 1.00 0.00 C ATOM 135 NZ LYS A 8 11.470 -1.718 6.671 1.00 0.00 N1+ ATOM 0 H LYS A 8 12.703 -1.744 2.630 1.00 0.00 H new ATOM 0 HA LYS A 8 15.238 -1.821 3.767 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.302 -3.824 2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.943 -4.380 2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.242 -4.582 4.894 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.853 -3.989 5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.128 -1.723 5.415 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.662 -2.020 4.501 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.172 -3.720 6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.248 -2.625 7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.024 -1.809 7.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.852 -0.757 6.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.761 -1.895 5.931 1.00 0.00 H new ATOM 149 N LYS A 9 15.230 -2.349 0.537 1.00 0.00 N ATOM 150 CA LYS A 9 16.097 -2.418 -0.631 1.00 0.00 C ATOM 151 C LYS A 9 16.857 -1.112 -0.777 1.00 0.00 C ATOM 152 O LYS A 9 18.023 -1.092 -1.168 1.00 0.00 O ATOM 153 CB LYS A 9 15.267 -2.683 -1.891 1.00 0.00 C ATOM 154 CG LYS A 9 14.514 -4.011 -1.718 1.00 0.00 C ATOM 155 CD LYS A 9 13.052 -3.750 -1.354 1.00 0.00 C ATOM 156 CE LYS A 9 12.426 -5.031 -0.794 1.00 0.00 C ATOM 157 NZ LYS A 9 12.868 -6.206 -1.596 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.231 -2.337 0.329 1.00 0.00 H new ATOM 0 HA LYS A 9 16.806 -3.236 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.562 -1.868 -2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.914 -2.728 -2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.568 -4.590 -2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.989 -4.607 -0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.987 -2.949 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.501 -3.418 -2.234 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.716 -5.162 0.249 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.339 -4.954 -0.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.208 -6.996 -1.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.883 -5.952 -2.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.822 -6.492 -1.296 1.00 0.00 H new ATOM 171 N ILE A 10 16.188 -0.026 -0.449 1.00 0.00 N ATOM 172 CA ILE A 10 16.796 1.292 -0.542 1.00 0.00 C ATOM 173 C ILE A 10 17.762 1.512 0.612 1.00 0.00 C ATOM 174 O ILE A 10 18.803 2.155 0.455 1.00 0.00 O ATOM 175 CB ILE A 10 15.721 2.379 -0.501 1.00 0.00 C ATOM 176 CG1 ILE A 10 14.459 1.945 -1.271 1.00 0.00 C ATOM 177 CG2 ILE A 10 16.277 3.661 -1.116 1.00 0.00 C ATOM 178 CD1 ILE A 10 14.820 1.088 -2.489 1.00 0.00 C ATOM 0 H ILE A 10 15.224 -0.026 -0.116 1.00 0.00 H new ATOM 0 HA ILE A 10 17.336 1.348 -1.487 1.00 0.00 H new ATOM 0 HB ILE A 10 15.443 2.550 0.539 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.802 1.382 -0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.906 2.827 -1.595 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.514 4.439 -1.089 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.149 3.988 -0.549 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.566 3.473 -2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.909 0.797 -3.012 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.457 1.662 -3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.351 0.194 -2.161 1.00 0.00 H new ATOM 190 N ILE A 11 17.410 0.977 1.768 1.00 0.00 N ATOM 191 CA ILE A 11 18.255 1.119 2.935 1.00 0.00 C ATOM 192 C ILE A 11 19.562 0.390 2.671 1.00 0.00 C ATOM 193 O ILE A 11 20.626 0.772 3.165 1.00 0.00 O ATOM 194 CB ILE A 11 17.546 0.530 4.167 1.00 0.00 C ATOM 195 CG1 ILE A 11 16.358 1.425 4.557 1.00 0.00 C ATOM 196 CG2 ILE A 11 18.523 0.429 5.341 1.00 0.00 C ATOM 197 CD1 ILE A 11 16.853 2.685 5.280 1.00 0.00 C ATOM 0 H ILE A 11 16.553 0.446 1.921 1.00 0.00 H new ATOM 0 HA ILE A 11 18.457 2.172 3.131 1.00 0.00 H new ATOM 0 HB ILE A 11 17.183 -0.468 3.923 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.798 1.706 3.665 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.674 0.873 5.202 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.009 0.011 6.207 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.356 -0.218 5.066 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.900 1.422 5.587 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.000 3.308 5.550 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.393 2.398 6.183 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.518 3.245 4.622 1.00 0.00 H new ATOM 209 N ALA A 12 19.466 -0.659 1.867 1.00 0.00 N ATOM 210 CA ALA A 12 20.626 -1.451 1.507 1.00 0.00 C ATOM 211 C ALA A 12 21.380 -0.785 0.364 1.00 0.00 C ATOM 212 O ALA A 12 22.609 -0.830 0.302 1.00 0.00 O ATOM 213 CB ALA A 12 20.174 -2.848 1.074 1.00 0.00 C ATOM 0 H ALA A 12 18.591 -0.980 1.452 1.00 0.00 H new ATOM 0 HA ALA A 12 21.286 -1.529 2.371 1.00 0.00 H new ATOM 0 HB1 ALA A 12 21.045 -3.445 0.803 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.645 -3.330 1.896 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.509 -2.765 0.214 1.00 0.00 H new ATOM 219 N SER A 13 20.635 -0.155 -0.538 1.00 0.00 N ATOM 220 CA SER A 13 21.245 0.519 -1.675 1.00 0.00 C ATOM 221 C SER A 13 21.938 1.805 -1.218 1.00 0.00 C ATOM 222 O SER A 13 21.550 2.908 -1.607 1.00 0.00 O ATOM 223 CB SER A 13 20.166 0.821 -2.718 1.00 0.00 C ATOM 224 OG SER A 13 19.377 -0.352 -2.925 1.00 0.00 O ATOM 0 H SER A 13 19.617 -0.098 -0.504 1.00 0.00 H new ATOM 0 HA SER A 13 22.000 -0.127 -2.123 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.536 1.644 -2.380 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.626 1.136 -3.655 1.00 0.00 H new ATOM 0 HG SER A 13 18.610 -0.342 -2.315 1.00 0.00 H new ATOM 230 N LEU A 14 22.963 1.644 -0.380 1.00 0.00 N ATOM 231 CA LEU A 14 23.720 2.780 0.144 1.00 0.00 C ATOM 232 C LEU A 14 22.839 3.657 1.029 1.00 0.00 C ATOM 233 O LEU A 14 23.174 3.914 2.188 1.00 0.00 O ATOM 234 CB LEU A 14 24.294 3.628 -1.000 1.00 0.00 C ATOM 235 CG LEU A 14 25.806 3.405 -1.102 1.00 0.00 C ATOM 236 CD1 LEU A 14 26.354 4.142 -2.324 1.00 0.00 C ATOM 237 CD2 LEU A 14 26.496 3.932 0.157 1.00 0.00 C ATOM 0 H LEU A 14 23.288 0.735 -0.049 1.00 0.00 H new ATOM 0 HA LEU A 14 24.541 2.381 0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.813 3.360 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.084 4.683 -0.824 1.00 0.00 H new ATOM 0 HG LEU A 14 26.001 2.337 -1.201 1.00 0.00 H new ATOM 0 HD11 LEU A 14 27.430 3.981 -2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 14 25.871 3.762 -3.225 1.00 0.00 H new ATOM 0 HD13 LEU A 14 26.152 5.209 -2.226 1.00 0.00 H new ATOM 0 HD21 LEU A 14 27.571 3.770 0.078 1.00 0.00 H new ATOM 0 HD22 LEU A 14 26.296 4.998 0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 14 26.113 3.404 1.030 1.00 0.00 H new TER 248 LEU A 14