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= 0.845 K(o=0.85,f=-0.072) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 12.185 0.217 -2.186 1.00 0.00 N ATOM 20 CA LEU A 2 12.014 1.656 -2.427 1.00 0.00 C ATOM 21 C LEU A 2 10.681 2.191 -1.876 1.00 0.00 C ATOM 22 O LEU A 2 9.791 1.436 -1.476 1.00 0.00 O ATOM 23 CB LEU A 2 12.234 2.017 -3.920 1.00 0.00 C ATOM 24 CG LEU A 2 13.685 2.327 -4.350 1.00 0.00 C ATOM 25 CD1 LEU A 2 14.206 3.626 -3.718 1.00 0.00 C ATOM 26 CD2 LEU A 2 14.658 1.176 -4.068 1.00 0.00 C ATOM 0 HA LEU A 2 12.794 2.168 -1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.868 1.190 -4.528 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.616 2.884 -4.156 1.00 0.00 H new ATOM 0 HG LEU A 2 13.642 2.457 -5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 2 15.229 3.806 -4.047 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.574 4.459 -4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.185 3.536 -2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.659 1.458 -4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.670 0.964 -2.999 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.337 0.287 -4.611 1.00 0.00 H new ATOM 38 N PHE A 3 10.546 3.525 -1.836 1.00 0.00 N ATOM 39 CA PHE A 3 9.389 4.176 -1.219 1.00 0.00 C ATOM 40 C PHE A 3 8.072 3.829 -1.917 1.00 0.00 C ATOM 41 O PHE A 3 7.020 3.819 -1.284 1.00 0.00 O ATOM 42 CB PHE A 3 9.599 5.694 -1.122 1.00 0.00 C ATOM 43 CG PHE A 3 8.558 6.375 -0.250 1.00 0.00 C ATOM 44 CD1 PHE A 3 8.717 6.393 1.150 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.404 6.939 -0.828 1.00 0.00 C ATOM 46 CE1 PHE A 3 7.724 6.966 1.966 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.412 7.510 -0.011 1.00 0.00 C ATOM 48 CZ PHE A 3 6.570 7.521 1.386 1.00 0.00 C ATOM 0 H PHE A 3 11.229 4.174 -2.227 1.00 0.00 H new ATOM 0 HA PHE A 3 9.306 3.782 -0.206 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.592 5.894 -0.719 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.568 6.126 -2.122 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.602 5.966 1.598 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.281 6.933 -1.901 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.849 6.979 3.039 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.528 7.941 -0.457 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.805 7.955 2.013 1.00 0.00 H new ATOM 58 N GLY A 4 8.148 3.438 -3.188 1.00 0.00 N ATOM 59 CA GLY A 4 7.017 2.949 -3.963 1.00 0.00 C ATOM 60 C GLY A 4 6.337 1.743 -3.310 1.00 0.00 C ATOM 61 O GLY A 4 5.129 1.592 -3.451 1.00 0.00 O ATOM 0 H GLY A 4 9.020 3.454 -3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.289 3.751 -4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.357 2.674 -4.962 1.00 0.00 H new ATOM 65 N ALA A 5 7.074 0.912 -2.560 1.00 0.00 N ATOM 66 CA ALA A 5 6.504 -0.173 -1.769 1.00 0.00 C ATOM 67 C ALA A 5 6.033 0.326 -0.400 1.00 0.00 C ATOM 68 O ALA A 5 5.022 -0.161 0.102 1.00 0.00 O ATOM 69 CB ALA A 5 7.543 -1.283 -1.603 1.00 0.00 C ATOM 0 H ALA A 5 8.089 0.979 -2.489 1.00 0.00 H new ATOM 0 HA ALA A 5 5.633 -0.566 -2.294 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.118 -2.094 -1.012 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.831 -1.661 -2.584 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.422 -0.886 -1.095 1.00 0.00 H new ATOM 75 N ILE A 6 6.743 1.294 0.197 1.00 0.00 N ATOM 76 CA ILE A 6 6.400 1.867 1.502 1.00 0.00 C ATOM 77 C ILE A 6 5.048 2.569 1.477 1.00 0.00 C ATOM 78 O ILE A 6 4.292 2.532 2.440 1.00 0.00 O ATOM 79 CB ILE A 6 7.541 2.779 2.018 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.916 2.070 2.048 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.232 3.386 3.400 1.00 0.00 C ATOM 82 CD1 ILE A 6 9.001 0.831 2.949 1.00 0.00 C ATOM 0 H ILE A 6 7.580 1.704 -0.219 1.00 0.00 H new ATOM 0 HA ILE A 6 6.297 1.049 2.215 1.00 0.00 H new ATOM 0 HB ILE A 6 7.601 3.591 1.293 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.176 1.777 1.031 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.668 2.788 2.375 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.064 4.016 3.715 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.324 3.987 3.339 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.089 2.585 4.125 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.006 0.411 2.897 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.779 1.113 3.978 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.279 0.087 2.613 1.00 0.00 H new ATOM 94 N ALA A 7 4.766 3.150 0.329 1.00 0.00 N ATOM 95 CA ALA A 7 3.472 3.631 -0.119 1.00 0.00 C ATOM 96 C ALA A 7 2.607 2.442 -0.554 1.00 0.00 C ATOM 97 O ALA A 7 1.576 2.176 0.064 1.00 0.00 O ATOM 98 CB ALA A 7 3.669 4.644 -1.253 1.00 0.00 C ATOM 0 H ALA A 7 5.491 3.311 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 7 2.953 4.139 0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.698 5.006 -1.590 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.264 5.483 -0.892 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.186 4.164 -2.084 1.00 0.00 H new ATOM 104 N GLY A 8 3.047 1.695 -1.577 1.00 0.00 N ATOM 105 CA GLY A 8 2.211 0.754 -2.313 1.00 0.00 C ATOM 106 C GLY A 8 1.576 -0.324 -1.442 1.00 0.00 C ATOM 107 O GLY A 8 0.453 -0.743 -1.716 1.00 0.00 O ATOM 0 H GLY A 8 4.008 1.733 -1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.422 1.307 -2.822 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.814 0.275 -3.085 1.00 0.00 H new ATOM 111 N PHE A 9 2.258 -0.762 -0.380 1.00 0.00 N ATOM 112 CA PHE A 9 1.719 -1.766 0.529 1.00 0.00 C ATOM 113 C PHE A 9 0.544 -1.226 1.350 1.00 0.00 C ATOM 114 O PHE A 9 -0.369 -1.983 1.668 1.00 0.00 O ATOM 115 CB PHE A 9 2.850 -2.272 1.436 1.00 0.00 C ATOM 116 CG PHE A 9 2.438 -3.361 2.408 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.315 -4.693 1.967 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.171 -3.046 3.755 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.929 -5.703 2.867 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.785 -4.056 4.654 1.00 0.00 C ATOM 121 CZ PHE A 9 1.665 -5.385 4.210 1.00 0.00 C ATOM 0 H PHE A 9 3.190 -0.432 -0.131 1.00 0.00 H new ATOM 0 HA PHE A 9 1.324 -2.596 -0.057 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.659 -2.648 0.810 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.249 -1.430 2.001 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.518 -4.940 0.935 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.263 -2.026 4.098 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.836 -6.723 2.526 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.581 -3.811 5.686 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.370 -6.161 4.901 1.00 0.00 H new ATOM 131 N ILE A 10 0.526 0.072 1.665 1.00 0.00 N ATOM 132 CA ILE A 10 -0.590 0.733 2.341 1.00 0.00 C ATOM 133 C ILE A 10 -1.757 0.889 1.357 1.00 0.00 C ATOM 134 O ILE A 10 -2.918 0.774 1.741 1.00 0.00 O ATOM 135 CB ILE A 10 -0.155 2.115 2.896 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.232 2.022 3.573 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.220 2.645 3.875 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.729 3.318 4.220 1.00 0.00 C ATOM 0 H ILE A 10 1.300 0.702 1.453 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.910 0.122 3.185 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.069 2.818 2.067 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.195 1.245 4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.961 1.703 2.828 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.908 3.616 4.261 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.172 2.750 3.355 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.334 1.945 4.703 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.709 3.149 4.667 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.805 4.097 3.462 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.027 3.631 4.993 1.00 0.00 H new ATOM 150 N GLU A 11 -1.446 1.130 0.083 1.00 0.00 N ATOM 151 CA GLU A 11 -2.399 1.493 -0.959 1.00 0.00 C ATOM 152 C GLU A 11 -3.107 0.225 -1.420 1.00 0.00 C ATOM 153 O GLU A 11 -4.326 0.127 -1.301 1.00 0.00 O ATOM 154 CB GLU A 11 -1.678 2.204 -2.118 1.00 0.00 C ATOM 155 CG GLU A 11 -1.152 3.589 -1.701 1.00 0.00 C ATOM 156 CD GLU A 11 -0.271 4.226 -2.783 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.851 3.709 -2.989 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.712 5.234 -3.376 1.00 0.00 O ATOM 0 H GLU A 11 -0.487 1.075 -0.261 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.141 2.192 -0.574 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.847 1.588 -2.461 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.362 2.313 -2.959 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.995 4.246 -1.488 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.580 3.495 -0.778 1.00 0.00 H new ATOM 165 N ASN A 12 -2.338 -0.786 -1.848 1.00 0.00 N ATOM 166 CA ASN A 12 -2.868 -2.114 -2.139 1.00 0.00 C ATOM 167 C ASN A 12 -3.393 -2.767 -0.852 1.00 0.00 C ATOM 168 O ASN A 12 -4.214 -3.682 -0.930 1.00 0.00 O ATOM 169 CB ASN A 12 -1.769 -2.975 -2.791 1.00 0.00 C ATOM 170 CG ASN A 12 -2.286 -4.145 -3.636 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.725 -4.441 -4.683 1.00 0.00 O ATOM 172 ND2 ASN A 12 -3.329 -4.848 -3.218 1.00 0.00 N ATOM 0 H ASN A 12 -1.333 -0.701 -2.000 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.702 -2.030 -2.836 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.152 -2.335 -3.421 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.123 -3.369 -2.007 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.666 -5.638 -3.769 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.795 -4.600 -2.345 1.00 0.00 H new ATOM 179 N GLY A 13 -2.940 -2.307 0.322 1.00 0.00 N ATOM 180 CA GLY A 13 -3.459 -2.767 1.602 1.00 0.00 C ATOM 181 C GLY A 13 -4.897 -2.295 1.786 1.00 0.00 C ATOM 182 O GLY A 13 -5.805 -3.104 1.967 1.00 0.00 O ATOM 0 H GLY A 13 -2.204 -1.606 0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.416 -3.855 1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.837 -2.387 2.413 1.00 0.00 H new ATOM 186 N TRP A 14 -5.106 -0.978 1.718 1.00 0.00 N ATOM 187 CA TRP A 14 -6.402 -0.341 1.858 1.00 0.00 C ATOM 188 C TRP A 14 -7.315 -0.817 0.732 1.00 0.00 C ATOM 189 O TRP A 14 -8.329 -1.475 0.973 1.00 0.00 O ATOM 190 CB TRP A 14 -6.211 1.185 1.846 1.00 0.00 C ATOM 191 CG TRP A 14 -7.456 2.022 1.894 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.578 1.732 2.590 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.731 3.280 1.202 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.512 2.732 2.406 1.00 0.00 N ATOM 195 CE2 TRP A 14 -9.049 3.705 1.548 1.00 0.00 C ATOM 196 CE3 TRP A 14 -7.016 4.095 0.299 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.625 4.876 1.030 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.591 5.260 -0.245 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.889 5.655 0.121 1.00 0.00 C ATOM 0 H TRP A 14 -4.350 -0.312 1.559 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.872 -0.612 2.803 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.586 1.456 2.697 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.657 1.451 0.946 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.722 0.851 3.198 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.430 2.748 2.850 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -6.009 3.821 0.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.620 5.174 1.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.029 5.855 -0.950 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.319 6.554 -0.295 1.00 0.00 H new ATOM 210 N GLU A 15 -6.923 -0.546 -0.514 1.00 0.00 N ATOM 211 CA GLU A 15 -7.780 -0.727 -1.684 1.00 0.00 C ATOM 212 C GLU A 15 -7.724 -2.165 -2.220 1.00 0.00 C ATOM 213 O GLU A 15 -8.076 -2.435 -3.365 1.00 0.00 O ATOM 214 CB GLU A 15 -7.432 0.328 -2.755 1.00 0.00 C ATOM 215 CG GLU A 15 -7.611 1.756 -2.214 1.00 0.00 C ATOM 216 CD GLU A 15 -7.373 2.824 -3.285 1.00 0.00 C ATOM 217 OE1 GLU A 15 -8.287 3.016 -4.119 1.00 0.00 O ATOM 218 OE2 GLU A 15 -6.288 3.447 -3.247 1.00 0.00 O ATOM 0 H GLU A 15 -5.994 -0.192 -0.740 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.817 -0.569 -1.387 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.402 0.188 -3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.068 0.186 -3.628 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.619 1.866 -1.814 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.920 1.916 -1.386 1.00 0.00 H new ATOM 225 N GLY A 16 -7.359 -3.095 -1.337 1.00 0.00 N ATOM 226 CA GLY A 16 -7.499 -4.535 -1.488 1.00 0.00 C ATOM 227 C GLY A 16 -8.319 -5.156 -0.354 1.00 0.00 C ATOM 228 O GLY A 16 -8.772 -6.290 -0.499 1.00 0.00 O ATOM 0 H GLY A 16 -6.933 -2.843 -0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.977 -4.754 -2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.511 -4.994 -1.514 1.00 0.00 H new ATOM 232 N MET A 17 -8.540 -4.431 0.755 1.00 0.00 N ATOM 233 CA MET A 17 -9.330 -4.897 1.896 1.00 0.00 C ATOM 234 C MET A 17 -10.640 -4.117 2.052 1.00 0.00 C ATOM 235 O MET A 17 -11.542 -4.566 2.753 1.00 0.00 O ATOM 236 CB MET A 17 -8.480 -4.912 3.176 1.00 0.00 C ATOM 237 CG MET A 17 -7.254 -5.832 3.048 1.00 0.00 C ATOM 238 SD MET A 17 -7.612 -7.586 2.748 1.00 0.00 S ATOM 239 CE MET A 17 -5.921 -8.209 2.574 1.00 0.00 C ATOM 0 H MET A 17 -8.167 -3.490 0.881 1.00 0.00 H new ATOM 0 HA MET A 17 -9.630 -5.927 1.700 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.149 -3.898 3.403 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.094 -5.242 4.014 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.630 -5.463 2.234 1.00 0.00 H new ATOM 0 HG3 MET A 17 -6.666 -5.752 3.962 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.946 -9.282 2.383 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.431 -7.704 1.742 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.366 -8.017 3.492 1.00 0.00 H new ATOM 249 N ILE A 18 -10.791 -2.999 1.336 1.00 0.00 N ATOM 250 CA ILE A 18 -12.088 -2.407 1.029 1.00 0.00 C ATOM 251 C ILE A 18 -12.868 -3.413 0.173 1.00 0.00 C ATOM 252 O ILE A 18 -13.917 -3.906 0.584 1.00 0.00 O ATOM 253 CB ILE A 18 -11.860 -1.048 0.321 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.360 0.020 1.317 1.00 0.00 C ATOM 255 CG2 ILE A 18 -13.077 -0.539 -0.473 1.00 0.00 C ATOM 256 CD1 ILE A 18 -12.415 0.566 2.291 1.00 0.00 C ATOM 0 H ILE A 18 -10.004 -2.477 0.951 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.675 -2.202 1.924 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.083 -1.232 -0.421 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.541 -0.406 1.898 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.948 0.855 0.750 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.834 0.417 -0.938 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.336 -1.263 -1.246 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.923 -0.410 0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -11.957 1.309 2.944 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -13.225 1.029 1.728 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.812 -0.251 2.893 1.00 0.00 H new