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= 1.63 K(o=1.6,f=-0.13) USER MOD Single : A 17 MET CE :methyl -136:sc= -0.0421 (180deg=-0.786) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 11.801 0.209 -2.698 1.00 0.00 N ATOM 20 CA LEU A 2 11.750 1.647 -2.945 1.00 0.00 C ATOM 21 C LEU A 2 10.495 2.176 -2.248 1.00 0.00 C ATOM 22 O LEU A 2 9.612 1.382 -1.908 1.00 0.00 O ATOM 23 CB LEU A 2 11.730 1.949 -4.442 1.00 0.00 C ATOM 24 CG LEU A 2 13.096 1.707 -5.112 1.00 0.00 C ATOM 25 CD1 LEU A 2 12.920 2.019 -6.590 1.00 0.00 C ATOM 26 CD2 LEU A 2 14.235 2.590 -4.572 1.00 0.00 C ATOM 0 HA LEU A 2 12.639 2.138 -2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.977 1.326 -4.925 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.432 2.986 -4.596 1.00 0.00 H new ATOM 0 HG LEU A 2 13.385 0.676 -4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.865 1.862 -7.110 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.160 1.362 -7.012 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.609 3.057 -6.708 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.160 2.354 -5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 2 13.987 3.640 -4.728 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.367 2.403 -3.506 1.00 0.00 H new ATOM 38 N PHE A 3 10.382 3.499 -2.066 1.00 0.00 N ATOM 39 CA PHE A 3 9.278 4.093 -1.307 1.00 0.00 C ATOM 40 C PHE A 3 7.901 3.764 -1.889 1.00 0.00 C ATOM 41 O PHE A 3 6.927 3.649 -1.151 1.00 0.00 O ATOM 42 CB PHE A 3 9.480 5.609 -1.171 1.00 0.00 C ATOM 43 CG PHE A 3 8.417 6.289 -0.326 1.00 0.00 C ATOM 44 CD1 PHE A 3 8.460 6.187 1.079 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.360 6.989 -0.941 1.00 0.00 C ATOM 46 CE1 PHE A 3 7.452 6.776 1.862 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.353 7.579 -0.156 1.00 0.00 C ATOM 48 CZ PHE A 3 6.397 7.471 1.244 1.00 0.00 C ATOM 0 H PHE A 3 11.046 4.179 -2.437 1.00 0.00 H new ATOM 0 HA PHE A 3 9.296 3.643 -0.314 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.459 5.799 -0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.485 6.057 -2.164 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.270 5.655 1.556 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.323 7.073 -2.017 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.488 6.695 2.938 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.545 8.116 -0.630 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.621 7.921 1.845 1.00 0.00 H new ATOM 58 N GLY A 4 7.854 3.494 -3.192 1.00 0.00 N ATOM 59 CA GLY A 4 6.660 3.048 -3.898 1.00 0.00 C ATOM 60 C GLY A 4 6.094 1.740 -3.338 1.00 0.00 C ATOM 61 O GLY A 4 4.887 1.542 -3.401 1.00 0.00 O ATOM 0 H GLY A 4 8.668 3.583 -3.800 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.897 3.824 -3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.896 2.914 -4.954 1.00 0.00 H new ATOM 65 N ALA A 5 6.925 0.867 -2.754 1.00 0.00 N ATOM 66 CA ALA A 5 6.459 -0.319 -2.042 1.00 0.00 C ATOM 67 C ALA A 5 6.020 0.046 -0.621 1.00 0.00 C ATOM 68 O ALA A 5 4.990 -0.439 -0.154 1.00 0.00 O ATOM 69 CB ALA A 5 7.573 -1.373 -2.004 1.00 0.00 C ATOM 0 H ALA A 5 7.940 0.968 -2.765 1.00 0.00 H new ATOM 0 HA ALA A 5 5.599 -0.731 -2.569 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.220 -2.256 -1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.848 -1.649 -3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.444 -0.964 -1.491 1.00 0.00 H new ATOM 75 N ILE A 6 6.794 0.905 0.060 1.00 0.00 N ATOM 76 CA ILE A 6 6.567 1.316 1.443 1.00 0.00 C ATOM 77 C ILE A 6 5.208 1.978 1.625 1.00 0.00 C ATOM 78 O ILE A 6 4.497 1.737 2.595 1.00 0.00 O ATOM 79 CB ILE A 6 7.750 2.186 1.940 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.097 1.466 1.676 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.586 2.542 3.430 1.00 0.00 C ATOM 82 CD1 ILE A 6 10.344 2.172 2.223 1.00 0.00 C ATOM 0 H ILE A 6 7.618 1.342 -0.354 1.00 0.00 H new ATOM 0 HA ILE A 6 6.535 0.427 2.073 1.00 0.00 H new ATOM 0 HB ILE A 6 7.751 3.121 1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.046 0.468 2.111 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.216 1.339 0.600 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.429 3.153 3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.660 3.099 3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.553 1.627 4.021 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.230 1.584 1.983 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.431 3.160 1.770 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.259 2.275 3.305 1.00 0.00 H new ATOM 94 N ALA A 7 4.880 2.778 0.633 1.00 0.00 N ATOM 95 CA ALA A 7 3.589 3.398 0.385 1.00 0.00 C ATOM 96 C ALA A 7 2.613 2.369 -0.196 1.00 0.00 C ATOM 97 O ALA A 7 1.549 2.147 0.380 1.00 0.00 O ATOM 98 CB ALA A 7 3.770 4.596 -0.553 1.00 0.00 C ATOM 0 H ALA A 7 5.562 3.034 -0.080 1.00 0.00 H new ATOM 0 HA ALA A 7 3.167 3.759 1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.802 5.062 -0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.439 5.322 -0.091 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.198 4.258 -1.497 1.00 0.00 H new ATOM 104 N GLY A 8 2.989 1.697 -1.293 1.00 0.00 N ATOM 105 CA GLY A 8 2.105 0.843 -2.074 1.00 0.00 C ATOM 106 C GLY A 8 1.434 -0.254 -1.255 1.00 0.00 C ATOM 107 O GLY A 8 0.279 -0.585 -1.514 1.00 0.00 O ATOM 0 H GLY A 8 3.938 1.738 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.336 1.460 -2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.677 0.384 -2.881 1.00 0.00 H new ATOM 111 N PHE A 9 2.118 -0.803 -0.246 1.00 0.00 N ATOM 112 CA PHE A 9 1.540 -1.835 0.608 1.00 0.00 C ATOM 113 C PHE A 9 0.470 -1.284 1.561 1.00 0.00 C ATOM 114 O PHE A 9 -0.401 -2.032 1.994 1.00 0.00 O ATOM 115 CB PHE A 9 2.664 -2.536 1.382 1.00 0.00 C ATOM 116 CG PHE A 9 2.201 -3.731 2.194 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.896 -4.943 1.546 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.044 -3.627 3.591 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.454 -6.051 2.291 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.602 -4.736 4.335 1.00 0.00 C ATOM 121 CZ PHE A 9 1.311 -5.949 3.686 1.00 0.00 C ATOM 0 H PHE A 9 3.075 -0.546 -0.004 1.00 0.00 H new ATOM 0 HA PHE A 9 1.029 -2.556 -0.031 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.428 -2.863 0.677 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.135 -1.816 2.051 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.002 -5.022 0.474 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.263 -2.695 4.091 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.224 -6.981 1.791 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.486 -4.656 5.406 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.978 -6.802 4.259 1.00 0.00 H new ATOM 131 N ILE A 10 0.498 0.014 1.871 1.00 0.00 N ATOM 132 CA ILE A 10 -0.560 0.710 2.600 1.00 0.00 C ATOM 133 C ILE A 10 -1.702 1.032 1.626 1.00 0.00 C ATOM 134 O ILE A 10 -2.876 0.912 1.972 1.00 0.00 O ATOM 135 CB ILE A 10 -0.020 2.008 3.253 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.390 1.787 3.844 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.016 2.494 4.323 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.978 2.979 4.599 1.00 0.00 C ATOM 0 H ILE A 10 1.276 0.623 1.615 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.929 0.069 3.400 1.00 0.00 H new ATOM 0 HB ILE A 10 0.075 2.781 2.490 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.352 0.933 4.520 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.068 1.522 3.033 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.638 3.407 4.784 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.981 2.695 3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.134 1.725 5.086 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.968 2.720 4.973 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.056 3.833 3.926 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.329 3.235 5.437 1.00 0.00 H new ATOM 150 N GLU A 11 -1.353 1.413 0.395 1.00 0.00 N ATOM 151 CA GLU A 11 -2.272 1.912 -0.619 1.00 0.00 C ATOM 152 C GLU A 11 -3.113 0.755 -1.140 1.00 0.00 C ATOM 153 O GLU A 11 -4.331 0.798 -1.009 1.00 0.00 O ATOM 154 CB GLU A 11 -1.511 2.626 -1.747 1.00 0.00 C ATOM 155 CG GLU A 11 -0.911 3.959 -1.272 1.00 0.00 C ATOM 156 CD GLU A 11 -0.011 4.592 -2.336 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.126 4.094 -2.499 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.460 5.579 -2.959 1.00 0.00 O ATOM 0 H GLU A 11 -0.387 1.380 0.070 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.938 2.653 -0.177 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.715 1.979 -2.115 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.186 2.808 -2.583 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.716 4.650 -1.020 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.335 3.794 -0.361 1.00 0.00 H new ATOM 165 N ASN A 12 -2.484 -0.321 -1.630 1.00 0.00 N ATOM 166 CA ASN A 12 -3.180 -1.575 -1.909 1.00 0.00 C ATOM 167 C ASN A 12 -3.398 -2.395 -0.633 1.00 0.00 C ATOM 168 O ASN A 12 -3.986 -3.472 -0.694 1.00 0.00 O ATOM 169 CB ASN A 12 -2.495 -2.355 -3.043 1.00 0.00 C ATOM 170 CG ASN A 12 -2.842 -1.734 -4.396 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.993 -1.128 -5.040 1.00 0.00 O ATOM 172 ND2 ASN A 12 -4.097 -1.857 -4.812 1.00 0.00 N ATOM 0 H ASN A 12 -1.486 -0.343 -1.841 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.179 -1.339 -2.276 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.415 -2.348 -2.898 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.813 -3.397 -3.021 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.384 -1.439 -5.697 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.774 -2.370 -4.247 1.00 0.00 H new ATOM 179 N GLY A 13 -3.000 -1.871 0.533 1.00 0.00 N ATOM 180 CA GLY A 13 -3.536 -2.330 1.809 1.00 0.00 C ATOM 181 C GLY A 13 -5.004 -1.912 1.921 1.00 0.00 C ATOM 182 O GLY A 13 -5.880 -2.748 2.139 1.00 0.00 O ATOM 0 H GLY A 13 -2.307 -1.127 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.448 -3.414 1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.961 -1.905 2.632 1.00 0.00 H new ATOM 186 N TRP A 14 -5.276 -0.617 1.722 1.00 0.00 N ATOM 187 CA TRP A 14 -6.621 -0.069 1.565 1.00 0.00 C ATOM 188 C TRP A 14 -7.291 -0.754 0.370 1.00 0.00 C ATOM 189 O TRP A 14 -8.283 -1.473 0.527 1.00 0.00 O ATOM 190 CB TRP A 14 -6.547 1.473 1.435 1.00 0.00 C ATOM 191 CG TRP A 14 -7.482 2.134 0.457 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.823 1.977 0.425 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.161 2.965 -0.705 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.352 2.638 -0.663 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.366 3.226 -1.422 1.00 0.00 C ATOM 196 CE3 TRP A 14 -5.971 3.483 -1.258 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -8.388 3.919 -2.640 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -5.976 4.192 -2.475 1.00 0.00 C ATOM 199 CH2 TRP A 14 -7.179 4.401 -3.172 1.00 0.00 C ATOM 0 H TRP A 14 -4.546 0.093 1.665 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.237 -0.269 2.442 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.731 1.903 2.420 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.527 1.739 1.157 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.397 1.415 1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.348 2.685 -0.878 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.037 3.333 -0.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.320 4.080 -3.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.050 4.578 -2.875 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.174 4.930 -4.113 1.00 0.00 H new ATOM 210 N GLU A 15 -6.726 -0.556 -0.821 1.00 0.00 N ATOM 211 CA GLU A 15 -7.208 -1.026 -2.112 1.00 0.00 C ATOM 212 C GLU A 15 -6.803 -2.500 -2.295 1.00 0.00 C ATOM 213 O GLU A 15 -6.093 -2.888 -3.223 1.00 0.00 O ATOM 214 CB GLU A 15 -6.701 -0.067 -3.204 1.00 0.00 C ATOM 215 CG GLU A 15 -7.505 -0.222 -4.499 1.00 0.00 C ATOM 216 CD GLU A 15 -6.780 0.401 -5.699 1.00 0.00 C ATOM 217 OE1 GLU A 15 -5.753 -0.184 -6.124 1.00 0.00 O ATOM 218 OE2 GLU A 15 -7.267 1.447 -6.183 1.00 0.00 O ATOM 0 H GLU A 15 -5.859 -0.026 -0.911 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.296 -1.012 -2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.773 0.961 -2.850 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.647 -0.263 -3.402 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.683 -1.280 -4.692 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.481 0.249 -4.379 1.00 0.00 H new ATOM 225 N GLY A 16 -7.246 -3.296 -1.326 1.00 0.00 N ATOM 226 CA GLY A 16 -7.089 -4.735 -1.183 1.00 0.00 C ATOM 227 C GLY A 16 -7.907 -5.257 0.007 1.00 0.00 C ATOM 228 O GLY A 16 -8.275 -6.430 0.036 1.00 0.00 O ATOM 0 H GLY A 16 -7.776 -2.908 -0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.411 -5.233 -2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.036 -4.978 -1.041 1.00 0.00 H new ATOM 232 N MET A 17 -8.233 -4.395 0.985 1.00 0.00 N ATOM 233 CA MET A 17 -9.225 -4.684 2.020 1.00 0.00 C ATOM 234 C MET A 17 -10.621 -4.180 1.652 1.00 0.00 C ATOM 235 O MET A 17 -11.608 -4.740 2.130 1.00 0.00 O ATOM 236 CB MET A 17 -8.761 -4.121 3.370 1.00 0.00 C ATOM 237 CG MET A 17 -7.569 -4.888 3.960 1.00 0.00 C ATOM 238 SD MET A 17 -7.941 -6.547 4.606 1.00 0.00 S ATOM 239 CE MET A 17 -7.441 -7.603 3.217 1.00 0.00 C ATOM 0 H MET A 17 -7.809 -3.472 1.075 1.00 0.00 H new ATOM 0 HA MET A 17 -9.307 -5.768 2.103 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.487 -3.073 3.246 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.591 -4.152 4.075 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.803 -4.981 3.190 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.140 -4.292 4.766 1.00 0.00 H new ATOM 0 HE1 MET A 17 -8.197 -8.371 3.054 1.00 0.00 H new ATOM 0 HE2 MET A 17 -7.340 -6.997 2.317 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.486 -8.076 3.445 1.00 0.00 H new ATOM 249 N ILE A 18 -10.727 -3.193 0.759 1.00 0.00 N ATOM 250 CA ILE A 18 -11.997 -2.697 0.212 1.00 0.00 C ATOM 251 C ILE A 18 -12.813 -3.846 -0.395 1.00 0.00 C ATOM 252 O ILE A 18 -14.021 -3.924 -0.169 1.00 0.00 O ATOM 253 CB ILE A 18 -11.713 -1.564 -0.806 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.336 -0.261 -0.074 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.843 -1.288 -1.817 1.00 0.00 C ATOM 256 CD1 ILE A 18 -12.482 0.497 0.614 1.00 0.00 C ATOM 0 H ILE A 18 -9.914 -2.703 0.386 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.605 -2.278 1.014 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.875 -1.930 -1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.584 -0.498 0.679 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.867 0.410 -0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.545 -0.479 -2.484 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.036 -2.187 -2.402 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.748 -1.002 -1.282 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -12.089 1.394 1.092 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -13.229 0.779 -0.128 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.942 -0.144 1.366 1.00 0.00 H new