USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 130 hydrogens (2 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+ 160:sc= -0.0621 (180deg=-0.737) USER MOD Single : A 2 ASN : amide:sc= -0.55 X(o=-0.55,f=-0.24) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 148:sc= 0 (180deg=-0.00766) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.089 -3.738 -7.626 1.00 0.00 N ATOM 2 CA ILE A 1 4.636 -2.621 -8.446 1.00 0.00 C ATOM 3 C ILE A 1 3.964 -1.312 -8.030 1.00 0.00 C ATOM 4 O ILE A 1 3.246 -0.699 -8.793 1.00 0.00 O ATOM 5 CB ILE A 1 4.357 -2.893 -9.925 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.966 -3.515 -10.073 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.407 -3.862 -10.470 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.489 -3.364 -11.520 1.00 0.00 C ATOM 0 H1 ILE A 1 4.269 -4.642 -8.107 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.551 -3.743 -6.694 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.064 -3.609 -7.503 1.00 0.00 H new ATOM 0 HA ILE A 1 5.712 -2.543 -8.289 1.00 0.00 H new ATOM 0 HB ILE A 1 4.400 -1.957 -10.483 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.996 -4.569 -9.797 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.265 -3.028 -9.395 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.210 -4.057 -11.524 1.00 0.00 H new ATOM 0 HG22 ILE A 1 6.399 -3.423 -10.362 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.362 -4.798 -9.913 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.499 -3.807 -11.625 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.443 -2.306 -11.779 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.186 -3.871 -12.188 1.00 0.00 H new ATOM 22 N ASN A 2 4.194 -0.881 -6.821 1.00 0.00 N ATOM 23 CA ASN A 2 3.572 0.387 -6.346 1.00 0.00 C ATOM 24 C ASN A 2 3.764 0.506 -4.834 1.00 0.00 C ATOM 25 O ASN A 2 3.131 -0.188 -4.066 1.00 0.00 O ATOM 26 CB ASN A 2 2.076 0.374 -6.673 1.00 0.00 C ATOM 27 CG ASN A 2 1.729 1.606 -7.510 1.00 0.00 C ATOM 28 OD1 ASN A 2 0.697 2.218 -7.313 1.00 0.00 O ATOM 29 ND2 ASN A 2 2.552 1.998 -8.443 1.00 0.00 N ATOM 0 H ASN A 2 4.788 -1.354 -6.139 1.00 0.00 H new ATOM 0 HA ASN A 2 4.043 1.236 -6.842 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.820 -0.534 -7.219 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.491 0.369 -5.753 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.330 2.818 -9.007 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.418 1.484 -8.608 1.00 0.00 H new ATOM 36 N TRP A 3 4.634 1.377 -4.398 1.00 0.00 N ATOM 37 CA TRP A 3 4.869 1.530 -2.933 1.00 0.00 C ATOM 38 C TRP A 3 3.817 2.468 -2.333 1.00 0.00 C ATOM 39 O TRP A 3 3.942 2.921 -1.214 1.00 0.00 O ATOM 40 CB TRP A 3 6.267 2.109 -2.703 1.00 0.00 C ATOM 41 CG TRP A 3 6.776 1.701 -1.357 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.409 2.524 -0.489 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.714 0.394 -0.706 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.740 1.809 0.647 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.334 0.498 0.561 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.190 -0.858 -1.083 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.432 -0.588 1.421 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.286 -1.958 -0.214 1.00 0.00 C ATOM 49 CH2 TRP A 3 6.907 -1.823 1.035 1.00 0.00 C ATOM 0 H TRP A 3 5.192 1.989 -4.993 1.00 0.00 H new ATOM 0 HA TRP A 3 4.793 0.556 -2.450 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.947 1.758 -3.479 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.235 3.196 -2.774 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.621 3.570 -0.657 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.226 2.206 1.451 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.712 -0.973 -2.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.911 -0.478 2.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.879 -2.913 -0.510 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.979 -2.673 1.698 1.00 0.00 H new ATOM 60 N LYS A 4 2.781 2.759 -3.069 1.00 0.00 N ATOM 61 CA LYS A 4 1.721 3.664 -2.541 1.00 0.00 C ATOM 62 C LYS A 4 0.402 2.893 -2.457 1.00 0.00 C ATOM 63 O LYS A 4 -0.511 3.268 -1.748 1.00 0.00 O ATOM 64 CB LYS A 4 1.568 4.851 -3.483 1.00 0.00 C ATOM 65 CG LYS A 4 0.499 5.804 -2.947 1.00 0.00 C ATOM 66 CD LYS A 4 0.726 7.203 -3.528 1.00 0.00 C ATOM 67 CE LYS A 4 0.890 7.108 -5.047 1.00 0.00 C ATOM 68 NZ LYS A 4 0.787 8.470 -5.646 1.00 0.00 N ATOM 0 H LYS A 4 2.622 2.409 -4.014 1.00 0.00 H new ATOM 0 HA LYS A 4 1.993 4.023 -1.548 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.519 5.375 -3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.292 4.504 -4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.494 5.443 -3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.541 5.839 -1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.116 7.851 -3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.614 7.653 -3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.855 6.664 -5.292 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.123 6.456 -5.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.899 8.405 -6.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.144 8.878 -5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.534 9.079 -5.255 1.00 0.00 H new ATOM 82 N GLY A 5 0.317 1.797 -3.155 1.00 0.00 N ATOM 83 CA GLY A 5 -0.909 0.955 -3.110 1.00 0.00 C ATOM 84 C GLY A 5 -0.519 -0.372 -2.470 1.00 0.00 C ATOM 85 O GLY A 5 -1.215 -1.364 -2.565 1.00 0.00 O ATOM 0 H GLY A 5 1.056 1.444 -3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.692 1.446 -2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.305 0.797 -4.113 1.00 0.00 H new ATOM 89 N ILE A 6 0.610 -0.379 -1.817 1.00 0.00 N ATOM 90 CA ILE A 6 1.108 -1.603 -1.148 1.00 0.00 C ATOM 91 C ILE A 6 1.744 -1.178 0.172 1.00 0.00 C ATOM 92 O ILE A 6 1.549 -1.799 1.196 1.00 0.00 O ATOM 93 CB ILE A 6 2.155 -2.270 -2.042 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.451 -3.077 -3.131 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.038 -3.202 -1.209 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.813 -2.503 -4.500 1.00 0.00 C ATOM 0 H ILE A 6 1.219 0.434 -1.720 1.00 0.00 H new ATOM 0 HA ILE A 6 0.299 -2.311 -0.967 1.00 0.00 H new ATOM 0 HB ILE A 6 2.778 -1.501 -2.498 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.748 -4.124 -3.073 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.371 -3.043 -2.984 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.780 -3.672 -1.854 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.543 -2.627 -0.433 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.420 -3.971 -0.746 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.312 -3.077 -5.279 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.494 -1.462 -4.554 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.892 -2.560 -4.645 1.00 0.00 H new ATOM 108 N ALA A 7 2.485 -0.099 0.156 1.00 0.00 N ATOM 109 CA ALA A 7 3.106 0.389 1.413 1.00 0.00 C ATOM 110 C ALA A 7 2.124 1.345 2.093 1.00 0.00 C ATOM 111 O ALA A 7 2.378 1.873 3.157 1.00 0.00 O ATOM 112 CB ALA A 7 4.405 1.128 1.087 1.00 0.00 C ATOM 0 H ALA A 7 2.683 0.460 -0.674 1.00 0.00 H new ATOM 0 HA ALA A 7 3.333 -0.448 2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.861 1.486 2.010 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.093 0.450 0.582 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.188 1.975 0.437 1.00 0.00 H new ATOM 118 N ALA A 8 0.996 1.569 1.470 1.00 0.00 N ATOM 119 CA ALA A 8 -0.021 2.488 2.048 1.00 0.00 C ATOM 120 C ALA A 8 -1.412 1.847 1.942 1.00 0.00 C ATOM 121 O ALA A 8 -2.297 2.135 2.721 1.00 0.00 O ATOM 122 CB ALA A 8 -0.007 3.805 1.271 1.00 0.00 C ATOM 0 H ALA A 8 0.737 1.149 0.577 1.00 0.00 H new ATOM 0 HA ALA A 8 0.210 2.677 3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.751 4.483 1.690 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.981 4.260 1.344 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.241 3.612 0.224 1.00 0.00 H new ATOM 128 N MET A 9 -1.612 0.976 0.988 1.00 0.00 N ATOM 129 CA MET A 9 -2.939 0.320 0.840 1.00 0.00 C ATOM 130 C MET A 9 -2.943 -0.983 1.643 1.00 0.00 C ATOM 131 O MET A 9 -3.182 -0.988 2.833 1.00 0.00 O ATOM 132 CB MET A 9 -3.192 0.014 -0.637 1.00 0.00 C ATOM 133 CG MET A 9 -4.496 -0.775 -0.780 1.00 0.00 C ATOM 134 SD MET A 9 -4.984 -0.825 -2.521 1.00 0.00 S ATOM 135 CE MET A 9 -5.880 0.747 -2.551 1.00 0.00 C ATOM 0 H MET A 9 -0.910 0.692 0.305 1.00 0.00 H new ATOM 0 HA MET A 9 -3.723 0.981 1.210 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.252 0.942 -1.206 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.361 -0.559 -1.048 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.364 -1.788 -0.399 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.282 -0.310 -0.184 1.00 0.00 H new ATOM 0 HE1 MET A 9 -5.783 1.202 -3.537 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.934 0.569 -2.335 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.463 1.418 -1.799 1.00 0.00 H new ATOM 145 N ALA A 10 -2.673 -2.091 1.008 1.00 0.00 N ATOM 146 CA ALA A 10 -2.654 -3.379 1.747 1.00 0.00 C ATOM 147 C ALA A 10 -1.863 -3.192 3.042 1.00 0.00 C ATOM 148 O ALA A 10 -2.099 -3.862 4.026 1.00 0.00 O ATOM 149 CB ALA A 10 -1.989 -4.457 0.888 1.00 0.00 C ATOM 0 H ALA A 10 -2.466 -2.157 0.012 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.673 -3.689 1.977 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.977 -5.401 1.433 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.549 -4.581 -0.039 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.967 -4.158 0.657 1.00 0.00 H new ATOM 155 N LYS A 11 -0.930 -2.274 3.053 1.00 0.00 N ATOM 156 CA LYS A 11 -0.143 -2.044 4.295 1.00 0.00 C ATOM 157 C LYS A 11 -1.025 -1.309 5.304 1.00 0.00 C ATOM 158 O LYS A 11 -1.081 -1.662 6.465 1.00 0.00 O ATOM 159 CB LYS A 11 1.094 -1.198 3.981 1.00 0.00 C ATOM 160 CG LYS A 11 1.887 -0.964 5.268 1.00 0.00 C ATOM 161 CD LYS A 11 2.727 -2.205 5.578 1.00 0.00 C ATOM 162 CE LYS A 11 4.042 -1.785 6.237 1.00 0.00 C ATOM 163 NZ LYS A 11 4.358 -2.725 7.350 1.00 0.00 N ATOM 0 H LYS A 11 -0.683 -1.680 2.261 1.00 0.00 H new ATOM 0 HA LYS A 11 0.181 -2.999 4.708 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.717 -1.704 3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.795 -0.244 3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.532 -0.092 5.158 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.208 -0.755 6.094 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.175 -2.874 6.238 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.929 -2.758 4.661 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.848 -1.789 5.503 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.962 -0.767 6.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.252 -2.442 7.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.593 -2.700 8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.450 -3.690 6.974 1.00 0.00 H new ATOM 177 N LYS A 12 -1.725 -0.293 4.868 1.00 0.00 N ATOM 178 CA LYS A 12 -2.610 0.453 5.811 1.00 0.00 C ATOM 179 C LYS A 12 -4.077 0.173 5.473 1.00 0.00 C ATOM 180 O LYS A 12 -4.835 -0.297 6.299 1.00 0.00 O ATOM 181 CB LYS A 12 -2.340 1.954 5.701 1.00 0.00 C ATOM 182 CG LYS A 12 -3.073 2.685 6.828 1.00 0.00 C ATOM 183 CD LYS A 12 -2.118 2.910 8.001 1.00 0.00 C ATOM 184 CE LYS A 12 -2.537 2.029 9.178 1.00 0.00 C ATOM 185 NZ LYS A 12 -1.475 2.058 10.223 1.00 0.00 N ATOM 0 H LYS A 12 -1.722 0.050 3.907 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.402 0.124 6.829 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.269 2.148 5.763 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.676 2.325 4.733 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.454 3.641 6.468 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.934 2.101 7.154 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.097 2.674 7.702 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.129 3.959 8.297 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.481 2.383 9.593 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.702 1.006 8.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.760 1.459 11.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.584 1.701 9.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.339 3.035 10.553 1.00 0.00 H new ATOM 199 N LEU A 13 -4.487 0.458 4.267 1.00 0.00 N ATOM 200 CA LEU A 13 -5.905 0.210 3.881 1.00 0.00 C ATOM 201 C LEU A 13 -6.234 -1.276 4.036 1.00 0.00 C ATOM 202 O LEU A 13 -6.856 -1.687 4.997 1.00 0.00 O ATOM 203 CB LEU A 13 -6.117 0.622 2.425 1.00 0.00 C ATOM 204 CG LEU A 13 -6.170 2.147 2.332 1.00 0.00 C ATOM 205 CD1 LEU A 13 -5.812 2.586 0.911 1.00 0.00 C ATOM 206 CD2 LEU A 13 -7.581 2.628 2.674 1.00 0.00 C ATOM 0 H LEU A 13 -3.900 0.852 3.532 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.558 0.795 4.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.308 0.237 1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.043 0.191 2.045 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.457 2.579 3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.850 3.673 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.807 2.243 0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.524 2.155 0.207 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.621 3.715 2.608 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.293 2.196 1.971 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.836 2.316 3.687 1.00 0.00 H new ATOM 218 N LEU A 14 -5.830 -2.088 3.096 1.00 0.00 N ATOM 219 CA LEU A 14 -6.134 -3.545 3.195 1.00 0.00 C ATOM 220 C LEU A 14 -5.072 -4.235 4.053 1.00 0.00 C ATOM 221 O LEU A 14 -4.901 -5.435 3.987 1.00 0.00 O ATOM 222 CB LEU A 14 -6.143 -4.164 1.795 1.00 0.00 C ATOM 223 CG LEU A 14 -7.487 -3.888 1.121 1.00 0.00 C ATOM 224 CD1 LEU A 14 -7.247 -3.395 -0.307 1.00 0.00 C ATOM 225 CD2 LEU A 14 -8.311 -5.178 1.082 1.00 0.00 C ATOM 0 H LEU A 14 -5.305 -1.807 2.268 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.113 -3.678 3.656 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.332 -3.747 1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.971 -5.238 1.860 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.028 -3.127 1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.204 -3.198 -0.789 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.658 -2.478 -0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.708 -4.157 -0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.270 -4.983 0.602 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.771 -5.938 0.518 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.480 -5.533 2.099 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.346 -3.518 4.868 1.00 0.00 N TER 240 NH2 A 15