USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 121 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 12 ASN : amide:sc= 0.88 K(o=0.88,f=-0.067) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 13.515 1.467 -2.612 1.00 0.00 N ATOM 20 CA LEU A 2 12.570 2.400 -3.237 1.00 0.00 C ATOM 21 C LEU A 2 11.348 2.620 -2.336 1.00 0.00 C ATOM 22 O LEU A 2 10.988 1.773 -1.519 1.00 0.00 O ATOM 23 CB LEU A 2 12.140 1.989 -4.667 1.00 0.00 C ATOM 24 CG LEU A 2 13.196 2.050 -5.793 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.794 3.454 -5.953 1.00 0.00 C ATOM 26 CD2 LEU A 2 14.318 1.013 -5.649 1.00 0.00 C ATOM 0 HA LEU A 2 13.105 3.343 -3.349 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.762 0.968 -4.620 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.305 2.625 -4.959 1.00 0.00 H new ATOM 0 HG LEU A 2 12.645 1.798 -6.699 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.531 3.446 -6.756 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.001 4.162 -6.195 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.275 3.753 -5.022 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.020 1.119 -6.476 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.842 1.172 -4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.891 0.010 -5.662 1.00 0.00 H new ATOM 38 N PHE A 3 10.696 3.777 -2.496 1.00 0.00 N ATOM 39 CA PHE A 3 9.532 4.134 -1.687 1.00 0.00 C ATOM 40 C PHE A 3 8.232 3.547 -2.249 1.00 0.00 C ATOM 41 O PHE A 3 7.221 3.528 -1.555 1.00 0.00 O ATOM 42 CB PHE A 3 9.442 5.660 -1.522 1.00 0.00 C ATOM 43 CG PHE A 3 8.639 6.083 -0.303 1.00 0.00 C ATOM 44 CD1 PHE A 3 9.272 6.174 0.952 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.258 6.344 -0.406 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.529 6.517 2.096 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.515 6.677 0.740 1.00 0.00 C ATOM 48 CZ PHE A 3 7.150 6.764 1.991 1.00 0.00 C ATOM 0 H PHE A 3 10.959 4.484 -3.183 1.00 0.00 H new ATOM 0 HA PHE A 3 9.666 3.690 -0.700 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.449 6.071 -1.447 1.00 0.00 H new ATOM 0 HB3 PHE A 3 8.988 6.090 -2.415 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.331 5.980 1.036 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.769 6.288 -1.368 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.019 6.591 3.056 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.455 6.866 0.659 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.578 7.020 2.871 1.00 0.00 H new ATOM 58 N GLY A 4 8.252 3.017 -3.476 1.00 0.00 N ATOM 59 CA GLY A 4 7.061 2.533 -4.173 1.00 0.00 C ATOM 60 C GLY A 4 6.304 1.454 -3.394 1.00 0.00 C ATOM 61 O GLY A 4 5.082 1.407 -3.452 1.00 0.00 O ATOM 0 H GLY A 4 9.109 2.912 -4.019 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.392 3.373 -4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.353 2.133 -5.144 1.00 0.00 H new ATOM 65 N ALA A 5 7.014 0.622 -2.627 1.00 0.00 N ATOM 66 CA ALA A 5 6.435 -0.378 -1.734 1.00 0.00 C ATOM 67 C ALA A 5 6.032 0.233 -0.387 1.00 0.00 C ATOM 68 O ALA A 5 5.036 -0.182 0.198 1.00 0.00 O ATOM 69 CB ALA A 5 7.455 -1.501 -1.511 1.00 0.00 C ATOM 0 H ALA A 5 8.034 0.628 -2.612 1.00 0.00 H new ATOM 0 HA ALA A 5 5.533 -0.774 -2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.030 -2.252 -0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.703 -1.963 -2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.359 -1.088 -1.062 1.00 0.00 H new ATOM 75 N ILE A 6 6.780 1.237 0.088 1.00 0.00 N ATOM 76 CA ILE A 6 6.566 1.934 1.359 1.00 0.00 C ATOM 77 C ILE A 6 5.355 2.880 1.291 1.00 0.00 C ATOM 78 O ILE A 6 4.876 3.371 2.309 1.00 0.00 O ATOM 79 CB ILE A 6 7.878 2.650 1.779 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.146 1.770 1.630 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.823 3.204 3.215 1.00 0.00 C ATOM 82 CD1 ILE A 6 9.132 0.455 2.424 1.00 0.00 C ATOM 0 H ILE A 6 7.583 1.599 -0.425 1.00 0.00 H new ATOM 0 HA ILE A 6 6.320 1.208 2.134 1.00 0.00 H new ATOM 0 HB ILE A 6 7.956 3.480 1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.283 1.536 0.574 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.012 2.354 1.942 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.768 3.693 3.453 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.010 3.926 3.296 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.652 2.386 3.914 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.063 -0.085 2.251 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.031 0.673 3.487 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.292 -0.158 2.098 1.00 0.00 H new ATOM 94 N ALA A 7 4.830 3.059 0.084 1.00 0.00 N ATOM 95 CA ALA A 7 3.523 3.601 -0.239 1.00 0.00 C ATOM 96 C ALA A 7 2.593 2.469 -0.680 1.00 0.00 C ATOM 97 O ALA A 7 1.516 2.326 -0.107 1.00 0.00 O ATOM 98 CB ALA A 7 3.657 4.666 -1.332 1.00 0.00 C ATOM 0 H ALA A 7 5.351 2.808 -0.756 1.00 0.00 H new ATOM 0 HA ALA A 7 3.092 4.075 0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.673 5.069 -1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.303 5.470 -0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.091 4.218 -2.226 1.00 0.00 H new ATOM 104 N GLY A 8 3.012 1.614 -1.626 1.00 0.00 N ATOM 105 CA GLY A 8 2.123 0.621 -2.223 1.00 0.00 C ATOM 106 C GLY A 8 1.508 -0.334 -1.198 1.00 0.00 C ATOM 107 O GLY A 8 0.341 -0.706 -1.330 1.00 0.00 O ATOM 0 H GLY A 8 3.964 1.595 -1.991 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.323 1.134 -2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.679 0.042 -2.961 1.00 0.00 H new ATOM 111 N PHE A 9 2.254 -0.702 -0.149 1.00 0.00 N ATOM 112 CA PHE A 9 1.739 -1.541 0.926 1.00 0.00 C ATOM 113 C PHE A 9 0.708 -0.805 1.789 1.00 0.00 C ATOM 114 O PHE A 9 -0.191 -1.442 2.325 1.00 0.00 O ATOM 115 CB PHE A 9 2.907 -2.044 1.785 1.00 0.00 C ATOM 116 CG PHE A 9 2.493 -3.001 2.888 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.148 -4.330 2.571 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.421 -2.560 4.224 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.732 -5.212 3.584 1.00 0.00 C ATOM 120 CE2 PHE A 9 2.005 -3.444 5.236 1.00 0.00 C ATOM 121 CZ PHE A 9 1.661 -4.769 4.917 1.00 0.00 C ATOM 0 H PHE A 9 3.228 -0.425 -0.027 1.00 0.00 H new ATOM 0 HA PHE A 9 1.224 -2.390 0.477 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.632 -2.541 1.140 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.412 -1.187 2.231 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.203 -4.672 1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.685 -1.543 4.471 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.467 -6.230 3.338 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.950 -3.104 6.260 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.342 -5.447 5.695 1.00 0.00 H new ATOM 131 N ILE A 10 0.788 0.524 1.899 1.00 0.00 N ATOM 132 CA ILE A 10 -0.187 1.334 2.629 1.00 0.00 C ATOM 133 C ILE A 10 -1.501 1.397 1.830 1.00 0.00 C ATOM 134 O ILE A 10 -2.573 1.596 2.398 1.00 0.00 O ATOM 135 CB ILE A 10 0.364 2.768 2.858 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.884 2.875 3.128 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.412 3.484 3.979 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.426 2.100 4.328 1.00 0.00 C ATOM 0 H ILE A 10 1.539 1.072 1.479 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.374 0.876 3.600 1.00 0.00 H new ATOM 0 HB ILE A 10 0.207 3.262 1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.412 2.535 2.237 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.132 3.928 3.263 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.007 4.486 4.119 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.465 3.554 3.706 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.315 2.920 4.907 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.502 2.258 4.407 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.939 2.451 5.238 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.224 1.037 4.196 1.00 0.00 H new ATOM 150 N GLU A 11 -1.411 1.229 0.507 1.00 0.00 N ATOM 151 CA GLU A 11 -2.492 1.438 -0.439 1.00 0.00 C ATOM 152 C GLU A 11 -3.188 0.099 -0.645 1.00 0.00 C ATOM 153 O GLU A 11 -4.340 -0.060 -0.246 1.00 0.00 O ATOM 154 CB GLU A 11 -1.934 2.019 -1.752 1.00 0.00 C ATOM 155 CG GLU A 11 -1.418 3.458 -1.587 1.00 0.00 C ATOM 156 CD GLU A 11 -0.671 3.933 -2.837 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.551 3.672 -2.920 1.00 0.00 O ATOM 158 OE2 GLU A 11 -1.332 4.554 -3.698 1.00 0.00 O ATOM 0 H GLU A 11 -0.546 0.932 0.056 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.218 2.159 -0.064 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.123 1.385 -2.111 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.714 2.001 -2.514 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.256 4.126 -1.387 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.755 3.511 -0.723 1.00 0.00 H new ATOM 165 N ASN A 12 -2.472 -0.891 -1.194 1.00 0.00 N ATOM 166 CA ASN A 12 -3.006 -2.231 -1.423 1.00 0.00 C ATOM 167 C ASN A 12 -3.255 -2.955 -0.093 1.00 0.00 C ATOM 168 O ASN A 12 -4.085 -3.863 -0.050 1.00 0.00 O ATOM 169 CB ASN A 12 -2.028 -3.026 -2.310 1.00 0.00 C ATOM 170 CG ASN A 12 -2.647 -4.207 -3.067 1.00 0.00 C ATOM 171 OD1 ASN A 12 -2.248 -4.490 -4.188 1.00 0.00 O ATOM 172 ND2 ASN A 12 -3.600 -4.935 -2.500 1.00 0.00 N ATOM 0 H ASN A 12 -1.503 -0.780 -1.491 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.965 -2.151 -1.935 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.583 -2.344 -3.034 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.218 -3.400 -1.685 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.999 -5.730 -2.999 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.933 -4.700 -1.565 1.00 0.00 H new ATOM 179 N GLY A 13 -2.581 -2.551 0.995 1.00 0.00 N ATOM 180 CA GLY A 13 -2.845 -3.094 2.326 1.00 0.00 C ATOM 181 C GLY A 13 -4.140 -2.557 2.938 1.00 0.00 C ATOM 182 O GLY A 13 -4.559 -3.045 3.986 1.00 0.00 O ATOM 0 H GLY A 13 -1.845 -1.845 0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.900 -4.181 2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.010 -2.853 2.984 1.00 0.00 H new ATOM 186 N TRP A 14 -4.784 -1.583 2.285 1.00 0.00 N ATOM 187 CA TRP A 14 -6.101 -1.078 2.623 1.00 0.00 C ATOM 188 C TRP A 14 -7.036 -1.438 1.476 1.00 0.00 C ATOM 189 O TRP A 14 -7.798 -2.398 1.598 1.00 0.00 O ATOM 190 CB TRP A 14 -6.011 0.427 2.911 1.00 0.00 C ATOM 191 CG TRP A 14 -7.288 1.217 2.963 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.476 0.833 3.491 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.522 2.546 2.405 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.390 1.862 3.371 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.863 2.936 2.688 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.737 3.447 1.655 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.391 4.169 2.274 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.255 4.685 1.228 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.578 5.049 1.541 1.00 0.00 C ATOM 0 H TRP A 14 -4.378 -1.113 1.476 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.502 -1.528 3.531 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.502 0.553 3.867 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.373 0.874 2.149 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.677 -0.130 3.937 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.339 1.830 3.743 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.720 3.183 1.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.409 4.437 2.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.633 5.359 0.657 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.967 6.003 1.218 1.00 0.00 H new ATOM 210 N GLU A 15 -6.963 -0.723 0.348 1.00 0.00 N ATOM 211 CA GLU A 15 -7.915 -0.857 -0.746 1.00 0.00 C ATOM 212 C GLU A 15 -7.522 -2.012 -1.678 1.00 0.00 C ATOM 213 O GLU A 15 -7.351 -1.851 -2.885 1.00 0.00 O ATOM 214 CB GLU A 15 -8.163 0.482 -1.467 1.00 0.00 C ATOM 215 CG GLU A 15 -9.642 0.668 -1.865 1.00 0.00 C ATOM 216 CD GLU A 15 -10.316 -0.542 -2.545 1.00 0.00 C ATOM 217 OE1 GLU A 15 -10.631 -1.527 -1.826 1.00 0.00 O ATOM 218 OE2 GLU A 15 -10.577 -0.453 -3.762 1.00 0.00 O ATOM 0 H GLU A 15 -6.234 -0.031 0.173 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.884 -1.127 -0.327 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.858 1.303 -0.819 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.540 0.532 -2.360 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.210 0.919 -0.969 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.712 1.523 -2.537 1.00 0.00 H new ATOM 225 N GLY A 16 -7.384 -3.201 -1.091 1.00 0.00 N ATOM 226 CA GLY A 16 -7.450 -4.467 -1.806 1.00 0.00 C ATOM 227 C GLY A 16 -8.775 -5.192 -1.554 1.00 0.00 C ATOM 228 O GLY A 16 -9.007 -6.228 -2.173 1.00 0.00 O ATOM 0 H GLY A 16 -7.221 -3.309 -0.090 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.331 -4.288 -2.875 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.622 -5.104 -1.495 1.00 0.00 H new ATOM 232 N MET A 17 -9.611 -4.698 -0.624 1.00 0.00 N ATOM 233 CA MET A 17 -10.798 -5.388 -0.106 1.00 0.00 C ATOM 234 C MET A 17 -11.929 -4.427 0.308 1.00 0.00 C ATOM 235 O MET A 17 -12.928 -4.892 0.856 1.00 0.00 O ATOM 236 CB MET A 17 -10.392 -6.246 1.116 1.00 0.00 C ATOM 237 CG MET A 17 -9.519 -7.462 0.781 1.00 0.00 C ATOM 238 SD MET A 17 -10.350 -8.734 -0.213 1.00 0.00 S ATOM 239 CE MET A 17 -8.902 -9.639 -0.815 1.00 0.00 C ATOM 0 H MET A 17 -9.472 -3.780 -0.202 1.00 0.00 H new ATOM 0 HA MET A 17 -11.185 -6.007 -0.915 1.00 0.00 H new ATOM 0 HB2 MET A 17 -9.856 -5.615 1.825 1.00 0.00 H new ATOM 0 HB3 MET A 17 -11.296 -6.591 1.617 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.633 -7.121 0.245 1.00 0.00 H new ATOM 0 HG3 MET A 17 -9.174 -7.913 1.711 1.00 0.00 H new ATOM 0 HE1 MET A 17 -9.226 -10.464 -1.449 1.00 0.00 H new ATOM 0 HE2 MET A 17 -8.267 -8.967 -1.392 1.00 0.00 H new ATOM 0 HE3 MET A 17 -8.340 -10.032 0.032 1.00 0.00 H new ATOM 249 N ILE A 18 -11.793 -3.106 0.121 1.00 0.00 N ATOM 250 CA ILE A 18 -12.732 -2.129 0.674 1.00 0.00 C ATOM 251 C ILE A 18 -13.863 -1.908 -0.333 1.00 0.00 C ATOM 252 O ILE A 18 -15.032 -1.925 0.055 1.00 0.00 O ATOM 253 CB ILE A 18 -12.023 -0.808 1.015 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.789 -1.067 1.897 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.962 0.217 1.677 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.073 -1.525 3.336 1.00 0.00 C ATOM 0 H ILE A 18 -11.032 -2.690 -0.416 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.148 -2.513 1.605 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.698 -0.371 0.071 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.172 -1.823 1.411 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.198 -0.152 1.938 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.408 1.130 1.896 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.786 0.446 1.001 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.358 -0.198 2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -10.131 -1.676 3.862 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.658 -0.763 3.851 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -11.632 -2.461 3.316 1.00 0.00 H new