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= -0.0406 X(o=-0.041,f=-0.041) USER MOD Single : A 17 MET CE :methyl -178:sc= 0 (180deg=-0.0106) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 12.324 0.934 -2.468 1.00 0.00 N ATOM 20 CA LEU A 2 11.999 2.268 -2.962 1.00 0.00 C ATOM 21 C LEU A 2 10.670 2.679 -2.328 1.00 0.00 C ATOM 22 O LEU A 2 9.884 1.816 -1.927 1.00 0.00 O ATOM 23 CB LEU A 2 11.873 2.295 -4.502 1.00 0.00 C ATOM 24 CG LEU A 2 13.154 2.172 -5.357 1.00 0.00 C ATOM 25 CD1 LEU A 2 14.210 3.218 -4.980 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.773 0.768 -5.354 1.00 0.00 C ATOM 0 HA LEU A 2 12.799 2.958 -2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.204 1.485 -4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.382 3.229 -4.776 1.00 0.00 H new ATOM 0 HG LEU A 2 12.820 2.367 -6.376 1.00 0.00 H new ATOM 0 HD11 LEU A 2 15.091 3.089 -5.609 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.801 4.218 -5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.490 3.092 -3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.668 0.764 -5.976 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.039 0.490 -4.334 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.053 0.052 -5.749 1.00 0.00 H new ATOM 38 N PHE A 3 10.390 3.988 -2.282 1.00 0.00 N ATOM 39 CA PHE A 3 9.206 4.512 -1.600 1.00 0.00 C ATOM 40 C PHE A 3 7.890 4.002 -2.195 1.00 0.00 C ATOM 41 O PHE A 3 6.887 3.911 -1.495 1.00 0.00 O ATOM 42 CB PHE A 3 9.247 6.044 -1.545 1.00 0.00 C ATOM 43 CG PHE A 3 8.210 6.634 -0.606 1.00 0.00 C ATOM 44 CD1 PHE A 3 8.444 6.638 0.783 1.00 0.00 C ATOM 45 CD2 PHE A 3 6.993 7.135 -1.108 1.00 0.00 C ATOM 46 CE1 PHE A 3 7.467 7.134 1.664 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.018 7.636 -0.227 1.00 0.00 C ATOM 48 CZ PHE A 3 6.253 7.632 1.159 1.00 0.00 C ATOM 0 H PHE A 3 10.973 4.705 -2.713 1.00 0.00 H new ATOM 0 HA PHE A 3 9.235 4.128 -0.580 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.240 6.364 -1.228 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.089 6.442 -2.547 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.377 6.259 1.173 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.808 7.134 -2.172 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.649 7.132 2.729 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.088 8.024 -0.616 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.501 8.011 1.836 1.00 0.00 H new ATOM 58 N GLY A 4 7.924 3.568 -3.455 1.00 0.00 N ATOM 59 CA GLY A 4 6.809 2.910 -4.123 1.00 0.00 C ATOM 60 C GLY A 4 6.337 1.649 -3.393 1.00 0.00 C ATOM 61 O GLY A 4 5.166 1.308 -3.497 1.00 0.00 O ATOM 0 H GLY A 4 8.747 3.668 -4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.977 3.609 -4.205 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.105 2.647 -5.139 1.00 0.00 H new ATOM 65 N ALA A 5 7.203 0.976 -2.623 1.00 0.00 N ATOM 66 CA ALA A 5 6.819 -0.128 -1.748 1.00 0.00 C ATOM 67 C ALA A 5 6.301 0.408 -0.410 1.00 0.00 C ATOM 68 O ALA A 5 5.274 -0.056 0.080 1.00 0.00 O ATOM 69 CB ALA A 5 8.019 -1.055 -1.527 1.00 0.00 C ATOM 0 H ALA A 5 8.200 1.189 -2.594 1.00 0.00 H new ATOM 0 HA ALA A 5 6.018 -0.695 -2.222 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.728 -1.877 -0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.352 -1.453 -2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.832 -0.494 -1.065 1.00 0.00 H new ATOM 75 N ILE A 6 6.994 1.406 0.159 1.00 0.00 N ATOM 76 CA ILE A 6 6.715 2.040 1.454 1.00 0.00 C ATOM 77 C ILE A 6 5.363 2.773 1.475 1.00 0.00 C ATOM 78 O ILE A 6 4.831 3.088 2.535 1.00 0.00 O ATOM 79 CB ILE A 6 7.912 2.955 1.843 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.264 2.215 1.659 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.792 3.495 3.283 1.00 0.00 C ATOM 82 CD1 ILE A 6 10.521 3.000 2.056 1.00 0.00 C ATOM 0 H ILE A 6 7.809 1.814 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 6 6.617 1.263 2.212 1.00 0.00 H new ATOM 0 HB ILE A 6 7.883 3.810 1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.234 1.296 2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.357 1.925 0.613 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.651 4.128 3.507 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.876 4.079 3.378 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.764 2.660 3.983 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.404 2.384 1.885 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.589 3.907 1.455 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.465 3.268 3.111 1.00 0.00 H new ATOM 94 N ALA A 7 4.793 2.963 0.294 1.00 0.00 N ATOM 95 CA ALA A 7 3.449 3.444 0.026 1.00 0.00 C ATOM 96 C ALA A 7 2.602 2.329 -0.593 1.00 0.00 C ATOM 97 O ALA A 7 1.525 2.045 -0.073 1.00 0.00 O ATOM 98 CB ALA A 7 3.514 4.681 -0.874 1.00 0.00 C ATOM 0 H ALA A 7 5.301 2.769 -0.569 1.00 0.00 H new ATOM 0 HA ALA A 7 2.969 3.735 0.960 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.504 5.039 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.085 5.464 -0.375 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.999 4.421 -1.815 1.00 0.00 H new ATOM 104 N GLY A 8 3.090 1.628 -1.627 1.00 0.00 N ATOM 105 CA GLY A 8 2.296 0.632 -2.342 1.00 0.00 C ATOM 106 C GLY A 8 1.779 -0.485 -1.436 1.00 0.00 C ATOM 107 O GLY A 8 0.648 -0.939 -1.610 1.00 0.00 O ATOM 0 H GLY A 8 4.039 1.738 -1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.450 1.125 -2.820 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.901 0.196 -3.137 1.00 0.00 H new ATOM 111 N PHE A 9 2.570 -0.904 -0.439 1.00 0.00 N ATOM 112 CA PHE A 9 2.141 -1.903 0.534 1.00 0.00 C ATOM 113 C PHE A 9 1.131 -1.344 1.543 1.00 0.00 C ATOM 114 O PHE A 9 0.417 -2.123 2.163 1.00 0.00 O ATOM 115 CB PHE A 9 3.367 -2.473 1.261 1.00 0.00 C ATOM 116 CG PHE A 9 3.039 -3.589 2.236 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.642 -4.853 1.756 1.00 0.00 C ATOM 118 CD2 PHE A 9 3.071 -3.351 3.624 1.00 0.00 C ATOM 119 CE1 PHE A 9 2.316 -5.881 2.659 1.00 0.00 C ATOM 120 CE2 PHE A 9 2.746 -4.379 4.526 1.00 0.00 C ATOM 121 CZ PHE A 9 2.373 -5.647 4.044 1.00 0.00 C ATOM 0 H PHE A 9 3.518 -0.559 -0.289 1.00 0.00 H new ATOM 0 HA PHE A 9 1.632 -2.698 -0.011 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.075 -2.846 0.521 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.865 -1.667 1.800 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.588 -5.033 0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.346 -2.375 3.996 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.021 -6.851 2.288 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.783 -4.195 5.590 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.131 -6.439 4.737 1.00 0.00 H new ATOM 131 N ILE A 10 1.030 -0.022 1.707 1.00 0.00 N ATOM 132 CA ILE A 10 -0.005 0.618 2.516 1.00 0.00 C ATOM 133 C ILE A 10 -1.287 0.702 1.679 1.00 0.00 C ATOM 134 O ILE A 10 -2.381 0.485 2.190 1.00 0.00 O ATOM 135 CB ILE A 10 0.432 2.040 2.951 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.933 2.203 3.282 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.430 2.532 4.127 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.497 1.292 4.371 1.00 0.00 C ATOM 0 H ILE A 10 1.674 0.640 1.275 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.175 0.030 3.418 1.00 0.00 H new ATOM 0 HB ILE A 10 0.269 2.661 2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.503 2.035 2.368 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.106 3.237 3.580 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.110 3.532 4.420 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.477 2.560 3.824 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.315 1.853 4.972 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.557 1.503 4.509 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.966 1.471 5.306 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.370 0.250 4.076 1.00 0.00 H new ATOM 150 N GLU A 11 -1.131 0.997 0.384 1.00 0.00 N ATOM 151 CA GLU A 11 -2.190 1.241 -0.584 1.00 0.00 C ATOM 152 C GLU A 11 -2.898 -0.075 -0.844 1.00 0.00 C ATOM 153 O GLU A 11 -4.057 -0.226 -0.466 1.00 0.00 O ATOM 154 CB GLU A 11 -1.614 1.852 -1.873 1.00 0.00 C ATOM 155 CG GLU A 11 -1.184 3.315 -1.689 1.00 0.00 C ATOM 156 CD GLU A 11 -0.375 3.810 -2.892 1.00 0.00 C ATOM 157 OE1 GLU A 11 -1.014 4.229 -3.882 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.873 3.756 -2.813 1.00 0.00 O ATOM 0 H GLU A 11 -0.204 1.075 -0.035 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.908 1.963 -0.195 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.757 1.263 -2.199 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.361 1.793 -2.665 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.066 3.942 -1.557 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.587 3.410 -0.782 1.00 0.00 H new ATOM 165 N ASN A 12 -2.185 -1.073 -1.381 1.00 0.00 N ATOM 166 CA ASN A 12 -2.709 -2.432 -1.463 1.00 0.00 C ATOM 167 C ASN A 12 -2.925 -3.028 -0.065 1.00 0.00 C ATOM 168 O ASN A 12 -3.696 -3.974 0.075 1.00 0.00 O ATOM 169 CB ASN A 12 -1.760 -3.297 -2.302 1.00 0.00 C ATOM 170 CG ASN A 12 -2.244 -4.736 -2.457 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.557 -5.672 -2.070 1.00 0.00 O ATOM 172 ND2 ASN A 12 -3.412 -4.946 -3.053 1.00 0.00 N ATOM 0 H ASN A 12 -1.246 -0.960 -1.763 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.683 -2.408 -1.952 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.647 -2.849 -3.289 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.774 -3.299 -1.838 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.749 -5.898 -3.194 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.973 -4.155 -3.370 1.00 0.00 H new ATOM 179 N GLY A 13 -2.317 -2.436 0.973 1.00 0.00 N ATOM 180 CA GLY A 13 -2.551 -2.822 2.360 1.00 0.00 C ATOM 181 C GLY A 13 -3.967 -2.512 2.845 1.00 0.00 C ATOM 182 O GLY A 13 -4.382 -3.074 3.859 1.00 0.00 O ATOM 0 H GLY A 13 -1.648 -1.674 0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.363 -3.890 2.469 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.835 -2.306 2.999 1.00 0.00 H new ATOM 186 N TRP A 14 -4.716 -1.658 2.133 1.00 0.00 N ATOM 187 CA TRP A 14 -6.119 -1.380 2.436 1.00 0.00 C ATOM 188 C TRP A 14 -7.015 -1.564 1.205 1.00 0.00 C ATOM 189 O TRP A 14 -8.080 -2.178 1.315 1.00 0.00 O ATOM 190 CB TRP A 14 -6.274 0.009 3.097 1.00 0.00 C ATOM 191 CG TRP A 14 -6.923 1.075 2.261 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.236 1.112 1.953 1.00 0.00 C ATOM 193 CD2 TRP A 14 -6.318 2.176 1.521 1.00 0.00 C ATOM 194 NE1 TRP A 14 -8.467 2.098 1.018 1.00 0.00 N ATOM 195 CE2 TRP A 14 -7.333 2.834 0.771 1.00 0.00 C ATOM 196 CE3 TRP A 14 -5.005 2.653 1.362 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -7.065 3.919 -0.075 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -4.718 3.762 0.541 1.00 0.00 C ATOM 199 CH2 TRP A 14 -5.748 4.396 -0.178 1.00 0.00 C ATOM 0 H TRP A 14 -4.360 -1.141 1.329 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.463 -2.115 3.164 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.855 -0.110 4.011 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.285 0.360 3.392 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.992 0.467 2.375 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -9.367 2.261 0.566 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.198 2.158 1.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.861 4.382 -0.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.704 4.126 0.463 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.527 5.246 -0.807 1.00 0.00 H new ATOM 210 N GLU A 15 -6.614 -1.055 0.031 1.00 0.00 N ATOM 211 CA GLU A 15 -7.508 -0.828 -1.109 1.00 0.00 C ATOM 212 C GLU A 15 -7.761 -2.118 -1.916 1.00 0.00 C ATOM 213 O GLU A 15 -8.158 -2.097 -3.077 1.00 0.00 O ATOM 214 CB GLU A 15 -6.955 0.332 -1.971 1.00 0.00 C ATOM 215 CG GLU A 15 -7.966 1.041 -2.900 1.00 0.00 C ATOM 216 CD GLU A 15 -9.000 1.918 -2.177 1.00 0.00 C ATOM 217 OE1 GLU A 15 -9.709 1.401 -1.281 1.00 0.00 O ATOM 218 OE2 GLU A 15 -9.080 3.119 -2.514 1.00 0.00 O ATOM 0 H GLU A 15 -5.647 -0.787 -0.154 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.490 -0.533 -0.739 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.523 1.078 -1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.142 -0.056 -2.584 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.415 1.661 -3.607 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.494 0.286 -3.482 1.00 0.00 H new ATOM 225 N GLY A 16 -7.588 -3.265 -1.260 1.00 0.00 N ATOM 226 CA GLY A 16 -8.077 -4.567 -1.687 1.00 0.00 C ATOM 227 C GLY A 16 -9.355 -4.977 -0.948 1.00 0.00 C ATOM 228 O GLY A 16 -9.983 -5.952 -1.352 1.00 0.00 O ATOM 0 H GLY A 16 -7.080 -3.309 -0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.270 -4.547 -2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.305 -5.317 -1.517 1.00 0.00 H new ATOM 232 N MET A 17 -9.747 -4.258 0.117 1.00 0.00 N ATOM 233 CA MET A 17 -10.811 -4.684 1.032 1.00 0.00 C ATOM 234 C MET A 17 -12.072 -3.814 0.952 1.00 0.00 C ATOM 235 O MET A 17 -13.084 -4.162 1.555 1.00 0.00 O ATOM 236 CB MET A 17 -10.274 -4.692 2.475 1.00 0.00 C ATOM 237 CG MET A 17 -9.018 -5.555 2.677 1.00 0.00 C ATOM 238 SD MET A 17 -9.111 -7.279 2.110 1.00 0.00 S ATOM 239 CE MET A 17 -10.511 -7.894 3.083 1.00 0.00 C ATOM 0 H MET A 17 -9.330 -3.361 0.366 1.00 0.00 H new ATOM 0 HA MET A 17 -11.108 -5.687 0.725 1.00 0.00 H new ATOM 0 HB2 MET A 17 -10.049 -3.668 2.772 1.00 0.00 H new ATOM 0 HB3 MET A 17 -11.059 -5.052 3.140 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.187 -5.072 2.162 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.776 -5.559 3.740 1.00 0.00 H new ATOM 0 HE1 MET A 17 -10.666 -8.951 2.869 1.00 0.00 H new ATOM 0 HE2 MET A 17 -10.300 -7.766 4.145 1.00 0.00 H new ATOM 0 HE3 MET A 17 -11.409 -7.335 2.821 1.00 0.00 H new ATOM 249 N ILE A 18 -12.013 -2.681 0.246 1.00 0.00 N ATOM 250 CA ILE A 18 -13.071 -1.671 0.228 1.00 0.00 C ATOM 251 C ILE A 18 -14.157 -1.984 -0.808 1.00 0.00 C ATOM 252 O ILE A 18 -15.288 -1.518 -0.655 1.00 0.00 O ATOM 253 CB ILE A 18 -12.405 -0.296 -0.015 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.408 0.045 1.115 1.00 0.00 C ATOM 255 CG2 ILE A 18 -13.389 0.870 -0.216 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.987 0.126 2.535 1.00 0.00 C ATOM 0 H ILE A 18 -11.214 -2.437 -0.339 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.591 -1.664 1.186 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.875 -0.408 -0.961 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.617 -0.705 1.111 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.941 1.002 0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.832 1.792 -0.379 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -14.020 0.669 -1.082 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -14.014 0.976 0.671 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -11.192 0.371 3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -12.755 0.899 2.571 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.426 -0.835 2.804 1.00 0.00 H new