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= 1.23 K(o=1.2,f=-0.012) USER MOD Single : A 17 MET CE :methyl -173:sc= 0 (180deg=-0.0718) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 11.858 1.763 -1.421 1.00 0.00 N ATOM 20 CA LEU A 2 11.246 2.752 -2.317 1.00 0.00 C ATOM 21 C LEU A 2 9.735 2.889 -2.078 1.00 0.00 C ATOM 22 O LEU A 2 9.115 2.083 -1.379 1.00 0.00 O ATOM 23 CB LEU A 2 11.582 2.487 -3.807 1.00 0.00 C ATOM 24 CG LEU A 2 12.998 2.863 -4.297 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.309 4.352 -4.099 1.00 0.00 C ATOM 26 CD2 LEU A 2 14.109 2.008 -3.675 1.00 0.00 C ATOM 0 HA LEU A 2 11.692 3.715 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.429 1.426 -4.003 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.860 3.030 -4.416 1.00 0.00 H new ATOM 0 HG LEU A 2 12.985 2.650 -5.366 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.316 4.564 -4.459 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.590 4.951 -4.657 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.243 4.600 -3.040 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.075 2.328 -4.065 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.097 2.128 -2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.945 0.960 -3.926 1.00 0.00 H new ATOM 38 N PHE A 3 9.129 3.935 -2.654 1.00 0.00 N ATOM 39 CA PHE A 3 7.746 4.307 -2.355 1.00 0.00 C ATOM 40 C PHE A 3 6.752 3.196 -2.690 1.00 0.00 C ATOM 41 O PHE A 3 5.746 3.041 -2.005 1.00 0.00 O ATOM 42 CB PHE A 3 7.402 5.602 -3.108 1.00 0.00 C ATOM 43 CG PHE A 3 6.033 6.182 -2.794 1.00 0.00 C ATOM 44 CD1 PHE A 3 4.891 5.724 -3.484 1.00 0.00 C ATOM 45 CD2 PHE A 3 5.896 7.176 -1.805 1.00 0.00 C ATOM 46 CE1 PHE A 3 3.622 6.247 -3.180 1.00 0.00 C ATOM 47 CE2 PHE A 3 4.628 7.713 -1.514 1.00 0.00 C ATOM 48 CZ PHE A 3 3.492 7.244 -2.200 1.00 0.00 C ATOM 0 H PHE A 3 9.583 4.542 -3.336 1.00 0.00 H new ATOM 0 HA PHE A 3 7.663 4.470 -1.281 1.00 0.00 H new ATOM 0 HB2 PHE A 3 8.159 6.351 -2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.461 5.409 -4.179 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.992 4.968 -4.249 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.766 7.527 -1.269 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.748 5.882 -3.700 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.527 8.484 -0.765 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.518 7.652 -1.972 1.00 0.00 H new ATOM 58 N GLY A 4 7.111 2.342 -3.648 1.00 0.00 N ATOM 59 CA GLY A 4 6.331 1.184 -4.067 1.00 0.00 C ATOM 60 C GLY A 4 6.170 0.146 -2.955 1.00 0.00 C ATOM 61 O GLY A 4 5.196 -0.602 -2.965 1.00 0.00 O ATOM 0 H GLY A 4 7.982 2.443 -4.169 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.346 1.515 -4.395 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.813 0.718 -4.926 1.00 0.00 H new ATOM 65 N ALA A 5 7.086 0.120 -1.978 1.00 0.00 N ATOM 66 CA ALA A 5 6.898 -0.615 -0.737 1.00 0.00 C ATOM 67 C ALA A 5 6.297 0.316 0.316 1.00 0.00 C ATOM 68 O ALA A 5 5.190 0.068 0.786 1.00 0.00 O ATOM 69 CB ALA A 5 8.232 -1.214 -0.277 1.00 0.00 C ATOM 0 H ALA A 5 7.978 0.612 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 5 6.205 -1.442 -0.892 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.083 -1.763 0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.609 -1.892 -1.042 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.953 -0.413 -0.114 1.00 0.00 H new ATOM 75 N ILE A 6 7.023 1.387 0.674 1.00 0.00 N ATOM 76 CA ILE A 6 6.848 2.190 1.887 1.00 0.00 C ATOM 77 C ILE A 6 5.466 2.841 1.997 1.00 0.00 C ATOM 78 O ILE A 6 4.989 3.143 3.089 1.00 0.00 O ATOM 79 CB ILE A 6 8.016 3.211 1.975 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.383 2.484 1.881 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.961 4.049 3.269 1.00 0.00 C ATOM 82 CD1 ILE A 6 10.611 3.403 1.863 1.00 0.00 C ATOM 0 H ILE A 6 7.787 1.731 0.092 1.00 0.00 H new ATOM 0 HA ILE A 6 6.887 1.529 2.753 1.00 0.00 H new ATOM 0 HB ILE A 6 7.906 3.892 1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.472 1.801 2.726 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.391 1.875 0.977 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.797 4.748 3.286 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.023 4.604 3.304 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.024 3.388 4.133 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.516 2.799 1.796 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.554 4.069 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.636 3.994 2.778 1.00 0.00 H new ATOM 94 N ALA A 7 4.822 2.981 0.852 1.00 0.00 N ATOM 95 CA ALA A 7 3.450 3.439 0.694 1.00 0.00 C ATOM 96 C ALA A 7 2.668 2.505 -0.228 1.00 0.00 C ATOM 97 O ALA A 7 1.559 2.116 0.119 1.00 0.00 O ATOM 98 CB ALA A 7 3.452 4.873 0.173 1.00 0.00 C ATOM 0 H ALA A 7 5.265 2.767 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 7 2.950 3.423 1.662 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.425 5.218 0.054 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.971 5.517 0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.961 4.909 -0.790 1.00 0.00 H new ATOM 104 N GLY A 8 3.245 2.069 -1.351 1.00 0.00 N ATOM 105 CA GLY A 8 2.573 1.220 -2.329 1.00 0.00 C ATOM 106 C GLY A 8 2.008 -0.068 -1.727 1.00 0.00 C ATOM 107 O GLY A 8 0.934 -0.505 -2.143 1.00 0.00 O ATOM 0 H GLY A 8 4.205 2.301 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.762 1.783 -2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.276 0.964 -3.122 1.00 0.00 H new ATOM 111 N PHE A 9 2.677 -0.656 -0.725 1.00 0.00 N ATOM 112 CA PHE A 9 2.174 -1.837 -0.026 1.00 0.00 C ATOM 113 C PHE A 9 1.041 -1.494 0.954 1.00 0.00 C ATOM 114 O PHE A 9 0.224 -2.353 1.268 1.00 0.00 O ATOM 115 CB PHE A 9 3.337 -2.519 0.709 1.00 0.00 C ATOM 116 CG PHE A 9 3.015 -3.890 1.272 1.00 0.00 C ATOM 117 CD1 PHE A 9 3.024 -5.019 0.429 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.711 -4.043 2.638 1.00 0.00 C ATOM 119 CE1 PHE A 9 2.736 -6.292 0.952 1.00 0.00 C ATOM 120 CE2 PHE A 9 2.423 -5.316 3.160 1.00 0.00 C ATOM 121 CZ PHE A 9 2.437 -6.441 2.318 1.00 0.00 C ATOM 0 H PHE A 9 3.578 -0.324 -0.381 1.00 0.00 H new ATOM 0 HA PHE A 9 1.752 -2.517 -0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.178 -2.612 0.022 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.662 -1.873 1.525 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.252 -4.906 -0.621 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.699 -3.180 3.287 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.744 -7.156 0.304 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.191 -5.430 4.209 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.218 -7.419 2.720 1.00 0.00 H new ATOM 131 N ILE A 10 0.965 -0.245 1.425 1.00 0.00 N ATOM 132 CA ILE A 10 -0.095 0.265 2.295 1.00 0.00 C ATOM 133 C ILE A 10 -1.326 0.604 1.443 1.00 0.00 C ATOM 134 O ILE A 10 -2.458 0.404 1.872 1.00 0.00 O ATOM 135 CB ILE A 10 0.387 1.534 3.052 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.864 1.512 3.516 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.542 1.846 4.238 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.265 0.351 4.426 1.00 0.00 C ATOM 0 H ILE A 10 1.666 0.462 1.202 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.353 -0.498 3.029 1.00 0.00 H new ATOM 0 HB ILE A 10 0.336 2.332 2.311 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.501 1.491 2.632 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.074 2.446 4.038 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.186 2.738 4.754 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.554 2.018 3.872 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.545 1.004 4.930 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.320 0.440 4.686 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.664 0.377 5.335 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.098 -0.593 3.907 1.00 0.00 H new ATOM 150 N GLU A 11 -1.089 1.089 0.223 1.00 0.00 N ATOM 151 CA GLU A 11 -2.057 1.565 -0.758 1.00 0.00 C ATOM 152 C GLU A 11 -2.750 0.335 -1.326 1.00 0.00 C ATOM 153 O GLU A 11 -3.942 0.145 -1.104 1.00 0.00 O ATOM 154 CB GLU A 11 -1.327 2.381 -1.843 1.00 0.00 C ATOM 155 CG GLU A 11 -0.875 3.764 -1.330 1.00 0.00 C ATOM 156 CD GLU A 11 0.181 4.469 -2.201 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.629 3.890 -3.218 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.566 5.596 -1.815 1.00 0.00 O ATOM 0 H GLU A 11 -0.135 1.164 -0.130 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.802 2.226 -0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.458 1.823 -2.191 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.986 2.512 -2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.750 4.410 -1.253 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.474 3.648 -0.323 1.00 0.00 H new ATOM 165 N ASN A 12 -1.976 -0.582 -1.927 1.00 0.00 N ATOM 166 CA ASN A 12 -2.484 -1.895 -2.326 1.00 0.00 C ATOM 167 C ASN A 12 -2.950 -2.704 -1.111 1.00 0.00 C ATOM 168 O ASN A 12 -3.718 -3.649 -1.278 1.00 0.00 O ATOM 169 CB ASN A 12 -1.418 -2.692 -3.097 1.00 0.00 C ATOM 170 CG ASN A 12 -1.131 -2.111 -4.477 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.749 -2.493 -5.462 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.181 -1.193 -4.578 1.00 0.00 N ATOM 0 H ASN A 12 -0.991 -0.433 -2.146 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.338 -1.722 -2.981 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.495 -2.712 -2.517 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.750 -3.725 -3.204 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.046 -0.792 -5.488 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.323 -0.887 -3.746 1.00 0.00 H new ATOM 179 N GLY A 13 -2.504 -2.343 0.102 1.00 0.00 N ATOM 180 CA GLY A 13 -2.961 -2.984 1.329 1.00 0.00 C ATOM 181 C GLY A 13 -4.407 -2.594 1.634 1.00 0.00 C ATOM 182 O GLY A 13 -5.271 -3.453 1.809 1.00 0.00 O ATOM 0 H GLY A 13 -1.820 -1.601 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.884 -4.067 1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.317 -2.693 2.159 1.00 0.00 H new ATOM 186 N TRP A 14 -4.662 -1.286 1.689 1.00 0.00 N ATOM 187 CA TRP A 14 -5.970 -0.689 1.894 1.00 0.00 C ATOM 188 C TRP A 14 -6.896 -1.069 0.741 1.00 0.00 C ATOM 189 O TRP A 14 -7.945 -1.679 0.957 1.00 0.00 O ATOM 190 CB TRP A 14 -5.793 0.835 2.011 1.00 0.00 C ATOM 191 CG TRP A 14 -7.039 1.666 2.094 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.172 1.337 2.755 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.301 2.966 1.481 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.097 2.355 2.629 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.622 3.374 1.833 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.567 3.836 0.646 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.189 4.573 1.376 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.124 5.041 0.179 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.432 5.412 0.541 1.00 0.00 C ATOM 0 H TRP A 14 -3.925 -0.588 1.587 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.428 -1.059 2.812 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.192 1.038 2.897 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.217 1.175 1.150 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.330 0.417 3.299 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.017 2.353 3.070 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.559 3.572 0.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.194 4.847 1.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.543 5.686 -0.463 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.853 6.338 0.178 1.00 0.00 H new ATOM 210 N GLU A 15 -6.496 -0.746 -0.492 1.00 0.00 N ATOM 211 CA GLU A 15 -7.338 -0.754 -1.689 1.00 0.00 C ATOM 212 C GLU A 15 -7.521 -2.161 -2.281 1.00 0.00 C ATOM 213 O GLU A 15 -7.911 -2.325 -3.435 1.00 0.00 O ATOM 214 CB GLU A 15 -6.753 0.240 -2.716 1.00 0.00 C ATOM 215 CG GLU A 15 -6.734 1.689 -2.195 1.00 0.00 C ATOM 216 CD GLU A 15 -5.781 2.589 -2.988 1.00 0.00 C ATOM 217 OE1 GLU A 15 -6.037 2.773 -4.199 1.00 0.00 O ATOM 218 OE2 GLU A 15 -4.822 3.101 -2.365 1.00 0.00 O ATOM 0 H GLU A 15 -5.537 -0.460 -0.690 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.342 -0.434 -1.410 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.738 -0.063 -2.972 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.340 0.196 -3.634 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.742 2.102 -2.243 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.439 1.690 -1.146 1.00 0.00 H new ATOM 225 N GLY A 16 -7.344 -3.173 -1.434 1.00 0.00 N ATOM 226 CA GLY A 16 -7.713 -4.564 -1.650 1.00 0.00 C ATOM 227 C GLY A 16 -8.720 -5.064 -0.609 1.00 0.00 C ATOM 228 O GLY A 16 -9.205 -6.184 -0.743 1.00 0.00 O ATOM 0 H GLY A 16 -6.911 -3.031 -0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.139 -4.674 -2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.818 -5.185 -1.615 1.00 0.00 H new ATOM 232 N MET A 17 -9.050 -4.254 0.411 1.00 0.00 N ATOM 233 CA MET A 17 -9.898 -4.638 1.540 1.00 0.00 C ATOM 234 C MET A 17 -11.067 -3.670 1.772 1.00 0.00 C ATOM 235 O MET A 17 -11.887 -3.938 2.652 1.00 0.00 O ATOM 236 CB MET A 17 -9.033 -4.755 2.810 1.00 0.00 C ATOM 237 CG MET A 17 -8.027 -5.913 2.765 1.00 0.00 C ATOM 238 SD MET A 17 -8.719 -7.581 2.541 1.00 0.00 S ATOM 239 CE MET A 17 -9.775 -7.731 4.005 1.00 0.00 C ATOM 0 H MET A 17 -8.723 -3.290 0.470 1.00 0.00 H new ATOM 0 HA MET A 17 -10.346 -5.602 1.300 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.492 -3.820 2.958 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.686 -4.885 3.673 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.324 -5.723 1.954 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.454 -5.903 3.692 1.00 0.00 H new ATOM 0 HE1 MET A 17 -10.167 -8.746 4.069 1.00 0.00 H new ATOM 0 HE2 MET A 17 -9.191 -7.510 4.899 1.00 0.00 H new ATOM 0 HE3 MET A 17 -10.603 -7.027 3.930 1.00 0.00 H new ATOM 249 N ILE A 18 -11.172 -2.576 0.999 1.00 0.00 N ATOM 250 CA ILE A 18 -12.227 -1.564 1.139 1.00 0.00 C ATOM 251 C ILE A 18 -13.611 -2.222 1.117 1.00 0.00 C ATOM 252 O ILE A 18 -14.427 -1.945 1.999 1.00 0.00 O ATOM 253 CB ILE A 18 -12.078 -0.444 0.077 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.748 0.307 0.302 1.00 0.00 C ATOM 255 CG2 ILE A 18 -13.259 0.542 0.152 1.00 0.00 C ATOM 256 CD1 ILE A 18 -10.435 1.416 -0.708 1.00 0.00 C ATOM 0 H ILE A 18 -10.514 -2.369 0.248 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.119 -1.080 2.110 1.00 0.00 H new ATOM 0 HB ILE A 18 -12.076 -0.899 -0.913 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.762 0.743 1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -9.934 -0.418 0.282 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -13.133 1.319 -0.602 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -14.191 0.008 -0.030 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.290 0.998 1.141 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.480 1.877 -0.457 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -10.381 0.991 -1.710 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -11.222 2.170 -0.676 1.00 0.00 H new