USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 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= -0.212 K(o=-0.21,f=-2.7!) USER MOD Single : A 17 MET CE :methyl -172:sc=-0.00222 (180deg=-0.101) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 13.923 1.945 -1.786 1.00 0.00 N ATOM 20 CA LEU A 2 12.923 2.768 -2.477 1.00 0.00 C ATOM 21 C LEU A 2 11.668 2.935 -1.598 1.00 0.00 C ATOM 22 O LEU A 2 11.570 2.349 -0.519 1.00 0.00 O ATOM 23 CB LEU A 2 12.600 2.252 -3.905 1.00 0.00 C ATOM 24 CG LEU A 2 13.694 2.390 -4.988 1.00 0.00 C ATOM 25 CD1 LEU A 2 14.099 3.851 -5.221 1.00 0.00 C ATOM 26 CD2 LEU A 2 14.941 1.534 -4.730 1.00 0.00 C ATOM 0 HA LEU A 2 13.353 3.758 -2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 2 12.337 1.197 -3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.712 2.777 -4.258 1.00 0.00 H new ATOM 0 HG LEU A 2 13.228 2.004 -5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.870 3.897 -5.990 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.229 4.423 -5.545 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.486 4.274 -4.294 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.660 1.687 -5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 2 15.391 1.824 -3.781 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.659 0.482 -4.692 1.00 0.00 H new ATOM 38 N PHE A 3 10.720 3.773 -2.038 1.00 0.00 N ATOM 39 CA PHE A 3 9.512 4.084 -1.271 1.00 0.00 C ATOM 40 C PHE A 3 8.228 3.587 -1.942 1.00 0.00 C ATOM 41 O PHE A 3 7.192 3.499 -1.289 1.00 0.00 O ATOM 42 CB PHE A 3 9.466 5.588 -0.966 1.00 0.00 C ATOM 43 CG PHE A 3 8.534 5.948 0.176 1.00 0.00 C ATOM 44 CD1 PHE A 3 8.971 5.804 1.508 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.225 6.400 -0.081 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.105 6.107 2.573 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.358 6.699 0.985 1.00 0.00 C ATOM 48 CZ PHE A 3 6.797 6.551 2.312 1.00 0.00 C ATOM 0 H PHE A 3 10.771 4.253 -2.936 1.00 0.00 H new ATOM 0 HA PHE A 3 9.565 3.538 -0.329 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.472 5.932 -0.725 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.152 6.123 -1.862 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.974 5.460 1.711 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.886 6.517 -1.100 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.445 5.999 3.592 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.354 7.043 0.784 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.130 6.778 3.130 1.00 0.00 H new ATOM 58 N GLY A 4 8.297 3.187 -3.215 1.00 0.00 N ATOM 59 CA GLY A 4 7.128 2.804 -4.006 1.00 0.00 C ATOM 60 C GLY A 4 6.353 1.635 -3.396 1.00 0.00 C ATOM 61 O GLY A 4 5.130 1.614 -3.462 1.00 0.00 O ATOM 0 H GLY A 4 9.176 3.120 -3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.464 3.663 -4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.449 2.535 -5.012 1.00 0.00 H new ATOM 65 N ALA A 5 7.048 0.686 -2.762 1.00 0.00 N ATOM 66 CA ALA A 5 6.438 -0.424 -2.036 1.00 0.00 C ATOM 67 C ALA A 5 5.992 -0.004 -0.631 1.00 0.00 C ATOM 68 O ALA A 5 5.016 -0.546 -0.117 1.00 0.00 O ATOM 69 CB ALA A 5 7.444 -1.576 -1.945 1.00 0.00 C ATOM 0 H ALA A 5 8.068 0.670 -2.740 1.00 0.00 H new ATOM 0 HA ALA A 5 5.549 -0.744 -2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.995 -2.409 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.717 -1.901 -2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.336 -1.239 -1.417 1.00 0.00 H new ATOM 75 N ILE A 6 6.685 0.962 -0.014 1.00 0.00 N ATOM 76 CA ILE A 6 6.388 1.445 1.333 1.00 0.00 C ATOM 77 C ILE A 6 5.056 2.179 1.362 1.00 0.00 C ATOM 78 O ILE A 6 4.246 2.017 2.269 1.00 0.00 O ATOM 79 CB ILE A 6 7.563 2.292 1.877 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.944 1.607 1.723 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.332 2.703 3.342 1.00 0.00 C ATOM 82 CD1 ILE A 6 9.092 0.254 2.431 1.00 0.00 C ATOM 0 H ILE A 6 7.479 1.434 -0.447 1.00 0.00 H new ATOM 0 HA ILE A 6 6.282 0.593 2.004 1.00 0.00 H new ATOM 0 HB ILE A 6 7.585 3.188 1.256 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.144 1.465 0.661 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.710 2.283 2.104 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.177 3.297 3.691 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.419 3.294 3.414 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.236 1.810 3.960 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.094 -0.138 2.260 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.931 0.384 3.501 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.356 -0.446 2.036 1.00 0.00 H new ATOM 94 N ALA A 7 4.857 2.929 0.296 1.00 0.00 N ATOM 95 CA ALA A 7 3.602 3.508 -0.149 1.00 0.00 C ATOM 96 C ALA A 7 2.655 2.396 -0.608 1.00 0.00 C ATOM 97 O ALA A 7 1.570 2.250 -0.048 1.00 0.00 O ATOM 98 CB ALA A 7 3.871 4.522 -1.266 1.00 0.00 C ATOM 0 H ALA A 7 5.626 3.168 -0.330 1.00 0.00 H new ATOM 0 HA ALA A 7 3.122 4.036 0.675 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.928 4.956 -1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.521 5.312 -0.891 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.355 4.020 -2.104 1.00 0.00 H new ATOM 104 N GLY A 8 3.079 1.569 -1.575 1.00 0.00 N ATOM 105 CA GLY A 8 2.206 0.622 -2.257 1.00 0.00 C ATOM 106 C GLY A 8 1.513 -0.362 -1.316 1.00 0.00 C ATOM 107 O GLY A 8 0.369 -0.735 -1.568 1.00 0.00 O ATOM 0 H GLY A 8 4.045 1.544 -1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.448 1.175 -2.812 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.791 0.062 -2.987 1.00 0.00 H new ATOM 111 N PHE A 9 2.164 -0.757 -0.218 1.00 0.00 N ATOM 112 CA PHE A 9 1.588 -1.660 0.774 1.00 0.00 C ATOM 113 C PHE A 9 0.419 -1.015 1.527 1.00 0.00 C ATOM 114 O PHE A 9 -0.496 -1.714 1.950 1.00 0.00 O ATOM 115 CB PHE A 9 2.698 -2.112 1.735 1.00 0.00 C ATOM 116 CG PHE A 9 2.259 -3.043 2.854 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.529 -4.215 2.566 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.588 -2.742 4.190 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.131 -5.074 3.606 1.00 0.00 C ATOM 120 CE2 PHE A 9 2.193 -3.603 5.229 1.00 0.00 C ATOM 121 CZ PHE A 9 1.463 -4.769 4.937 1.00 0.00 C ATOM 0 H PHE A 9 3.112 -0.455 0.006 1.00 0.00 H new ATOM 0 HA PHE A 9 1.174 -2.530 0.264 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.475 -2.611 1.155 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.151 -1.226 2.180 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.275 -4.453 1.544 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.146 -1.846 4.417 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.570 -5.969 3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.450 -3.369 6.251 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.158 -5.430 5.735 1.00 0.00 H new ATOM 131 N ILE A 10 0.401 0.315 1.659 1.00 0.00 N ATOM 132 CA ILE A 10 -0.743 1.052 2.196 1.00 0.00 C ATOM 133 C ILE A 10 -1.890 1.016 1.176 1.00 0.00 C ATOM 134 O ILE A 10 -3.056 0.931 1.553 1.00 0.00 O ATOM 135 CB ILE A 10 -0.355 2.515 2.535 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.020 2.580 3.238 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.455 3.157 3.403 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.463 3.976 3.682 1.00 0.00 C ATOM 0 H ILE A 10 1.185 0.912 1.394 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.068 0.578 3.122 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.269 3.078 1.606 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.993 1.930 4.113 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.774 2.175 2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.179 4.185 3.639 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.399 3.151 2.858 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.567 2.590 4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.439 3.912 4.164 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.529 4.630 2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.737 4.381 4.386 1.00 0.00 H new ATOM 150 N GLU A 11 -1.559 1.068 -0.116 1.00 0.00 N ATOM 151 CA GLU A 11 -2.490 1.277 -1.217 1.00 0.00 C ATOM 152 C GLU A 11 -3.189 -0.047 -1.505 1.00 0.00 C ATOM 153 O GLU A 11 -4.405 -0.143 -1.351 1.00 0.00 O ATOM 154 CB GLU A 11 -1.747 1.810 -2.457 1.00 0.00 C ATOM 155 CG GLU A 11 -1.146 3.211 -2.250 1.00 0.00 C ATOM 156 CD GLU A 11 -0.136 3.564 -3.350 1.00 0.00 C ATOM 157 OE1 GLU A 11 -0.542 3.577 -4.533 1.00 0.00 O ATOM 158 OE2 GLU A 11 1.041 3.803 -2.998 1.00 0.00 O ATOM 0 H GLU A 11 -0.595 0.961 -0.432 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.235 2.026 -0.949 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.949 1.115 -2.721 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.436 1.839 -3.301 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.945 3.952 -2.239 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.656 3.257 -1.278 1.00 0.00 H new ATOM 165 N ASN A 12 -2.413 -1.090 -1.836 1.00 0.00 N ATOM 166 CA ASN A 12 -2.939 -2.447 -1.968 1.00 0.00 C ATOM 167 C ASN A 12 -3.373 -3.030 -0.619 1.00 0.00 C ATOM 168 O ASN A 12 -4.093 -4.027 -0.607 1.00 0.00 O ATOM 169 CB ASN A 12 -1.958 -3.372 -2.714 1.00 0.00 C ATOM 170 CG ASN A 12 -0.647 -3.682 -1.987 1.00 0.00 C ATOM 171 OD1 ASN A 12 -0.614 -4.021 -0.811 1.00 0.00 O ATOM 172 ND2 ASN A 12 0.476 -3.618 -2.692 1.00 0.00 N ATOM 0 H ASN A 12 -1.412 -1.013 -2.017 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.838 -2.381 -2.581 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.465 -4.313 -2.925 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.719 -2.917 -3.675 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.367 -3.851 -2.254 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.448 -3.336 -3.672 1.00 0.00 H new ATOM 179 N GLY A 13 -3.001 -2.396 0.501 1.00 0.00 N ATOM 180 CA GLY A 13 -3.537 -2.737 1.811 1.00 0.00 C ATOM 181 C GLY A 13 -4.973 -2.239 1.943 1.00 0.00 C ATOM 182 O GLY A 13 -5.883 -3.023 2.212 1.00 0.00 O ATOM 0 H GLY A 13 -2.322 -1.635 0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.505 -3.817 1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.918 -2.294 2.591 1.00 0.00 H new ATOM 186 N TRP A 14 -5.177 -0.931 1.752 1.00 0.00 N ATOM 187 CA TRP A 14 -6.468 -0.273 1.869 1.00 0.00 C ATOM 188 C TRP A 14 -7.403 -0.792 0.779 1.00 0.00 C ATOM 189 O TRP A 14 -8.425 -1.424 1.061 1.00 0.00 O ATOM 190 CB TRP A 14 -6.261 1.250 1.796 1.00 0.00 C ATOM 191 CG TRP A 14 -7.481 2.123 1.710 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.659 1.934 2.352 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.663 3.324 0.896 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.548 2.926 1.988 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.993 3.794 1.081 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.860 4.043 -0.017 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.514 4.894 0.390 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.369 5.150 -0.723 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.695 5.577 -0.523 1.00 0.00 C ATOM 0 H TRP A 14 -4.423 -0.290 1.505 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.935 -0.498 2.828 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.695 1.553 2.677 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.637 1.461 0.928 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.870 1.131 3.042 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.499 3.004 2.348 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.836 3.738 -0.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.532 5.213 0.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.737 5.675 -1.423 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.080 6.425 -1.069 1.00 0.00 H new ATOM 210 N GLU A 15 -7.029 -0.582 -0.483 1.00 0.00 N ATOM 211 CA GLU A 15 -7.891 -0.875 -1.624 1.00 0.00 C ATOM 212 C GLU A 15 -7.750 -2.335 -2.074 1.00 0.00 C ATOM 213 O GLU A 15 -8.074 -2.690 -3.206 1.00 0.00 O ATOM 214 CB GLU A 15 -7.612 0.122 -2.768 1.00 0.00 C ATOM 215 CG GLU A 15 -7.824 1.583 -2.341 1.00 0.00 C ATOM 216 CD GLU A 15 -7.568 2.558 -3.495 1.00 0.00 C ATOM 217 OE1 GLU A 15 -8.471 2.687 -4.352 1.00 0.00 O ATOM 218 OE2 GLU A 15 -6.471 3.161 -3.509 1.00 0.00 O ATOM 0 H GLU A 15 -6.118 -0.203 -0.742 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.930 -0.749 -1.319 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.587 -0.006 -3.115 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.265 -0.105 -3.611 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.844 1.711 -1.977 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.158 1.819 -1.511 1.00 0.00 H new ATOM 225 N GLY A 16 -7.315 -3.194 -1.152 1.00 0.00 N ATOM 226 CA GLY A 16 -7.248 -4.634 -1.329 1.00 0.00 C ATOM 227 C GLY A 16 -8.551 -5.304 -0.902 1.00 0.00 C ATOM 228 O GLY A 16 -8.970 -6.261 -1.548 1.00 0.00 O ATOM 0 H GLY A 16 -6.990 -2.891 -0.234 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.043 -4.865 -2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.421 -5.037 -0.745 1.00 0.00 H new ATOM 232 N MET A 17 -9.183 -4.818 0.179 1.00 0.00 N ATOM 233 CA MET A 17 -10.363 -5.459 0.773 1.00 0.00 C ATOM 234 C MET A 17 -11.418 -4.486 1.320 1.00 0.00 C ATOM 235 O MET A 17 -12.492 -4.946 1.705 1.00 0.00 O ATOM 236 CB MET A 17 -9.918 -6.402 1.912 1.00 0.00 C ATOM 237 CG MET A 17 -9.213 -7.685 1.447 1.00 0.00 C ATOM 238 SD MET A 17 -10.182 -8.813 0.398 1.00 0.00 S ATOM 239 CE MET A 17 -11.557 -9.241 1.498 1.00 0.00 C ATOM 0 H MET A 17 -8.889 -3.970 0.664 1.00 0.00 H new ATOM 0 HA MET A 17 -10.842 -6.002 -0.042 1.00 0.00 H new ATOM 0 HB2 MET A 17 -9.248 -5.856 2.576 1.00 0.00 H new ATOM 0 HB3 MET A 17 -10.794 -6.678 2.500 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.313 -7.401 0.901 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.889 -8.235 2.331 1.00 0.00 H new ATOM 0 HE1 MET A 17 -12.153 -10.033 1.044 1.00 0.00 H new ATOM 0 HE2 MET A 17 -11.164 -9.586 2.454 1.00 0.00 H new ATOM 0 HE3 MET A 17 -12.182 -8.362 1.658 1.00 0.00 H new ATOM 249 N ILE A 18 -11.135 -3.180 1.405 1.00 0.00 N ATOM 250 CA ILE A 18 -11.910 -2.276 2.261 1.00 0.00 C ATOM 251 C ILE A 18 -12.855 -1.400 1.441 1.00 0.00 C ATOM 252 O ILE A 18 -14.052 -1.359 1.722 1.00 0.00 O ATOM 253 CB ILE A 18 -10.960 -1.412 3.132 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.046 -2.317 3.993 1.00 0.00 C ATOM 255 CG2 ILE A 18 -11.736 -0.403 4.005 1.00 0.00 C ATOM 256 CD1 ILE A 18 -8.981 -1.544 4.772 1.00 0.00 C ATOM 0 H ILE A 18 -10.378 -2.728 0.893 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.527 -2.884 2.922 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.331 -0.827 2.460 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.662 -2.879 4.695 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -9.555 -3.044 3.346 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.033 0.181 4.598 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.312 0.265 3.364 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.412 -0.941 4.669 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.377 -2.241 5.353 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.341 -1.003 4.075 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.465 -0.835 5.444 1.00 0.00 H new