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= 1.24 K(o=1.2,f=-0.012) USER MOD Single : A 17 MET CE :methyl -160:sc= 0 (180deg=-0.0778) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 11.293 0.436 -2.254 1.00 0.00 N ATOM 20 CA LEU A 2 10.919 1.766 -2.748 1.00 0.00 C ATOM 21 C LEU A 2 9.524 2.202 -2.268 1.00 0.00 C ATOM 22 O LEU A 2 8.852 1.500 -1.510 1.00 0.00 O ATOM 23 CB LEU A 2 11.097 1.842 -4.290 1.00 0.00 C ATOM 24 CG LEU A 2 12.504 2.219 -4.800 1.00 0.00 C ATOM 25 CD1 LEU A 2 12.879 3.663 -4.438 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.599 1.255 -4.327 1.00 0.00 C ATOM 0 HA LEU A 2 11.602 2.495 -2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.828 0.874 -4.713 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.386 2.570 -4.681 1.00 0.00 H new ATOM 0 HG LEU A 2 12.446 2.135 -5.885 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.877 3.886 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.160 4.349 -4.886 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.867 3.781 -3.355 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.563 1.578 -4.721 1.00 0.00 H new ATOM 0 HD22 LEU A 2 13.635 1.252 -3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.379 0.250 -4.686 1.00 0.00 H new ATOM 38 N PHE A 3 9.087 3.397 -2.686 1.00 0.00 N ATOM 39 CA PHE A 3 7.797 3.969 -2.301 1.00 0.00 C ATOM 40 C PHE A 3 6.618 3.076 -2.705 1.00 0.00 C ATOM 41 O PHE A 3 5.600 3.037 -2.020 1.00 0.00 O ATOM 42 CB PHE A 3 7.684 5.381 -2.895 1.00 0.00 C ATOM 43 CG PHE A 3 6.630 6.263 -2.253 1.00 0.00 C ATOM 44 CD1 PHE A 3 6.903 6.895 -1.024 1.00 0.00 C ATOM 45 CD2 PHE A 3 5.396 6.488 -2.893 1.00 0.00 C ATOM 46 CE1 PHE A 3 5.953 7.755 -0.444 1.00 0.00 C ATOM 47 CE2 PHE A 3 4.446 7.348 -2.312 1.00 0.00 C ATOM 48 CZ PHE A 3 4.726 7.985 -1.090 1.00 0.00 C ATOM 0 H PHE A 3 9.628 3.998 -3.308 1.00 0.00 H new ATOM 0 HA PHE A 3 7.750 4.034 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 3 8.652 5.874 -2.807 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.465 5.295 -3.959 1.00 0.00 H new ATOM 0 HD1 PHE A 3 7.845 6.719 -0.526 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.178 6.000 -3.831 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.166 8.239 0.498 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.501 7.519 -2.805 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.999 8.650 -0.648 1.00 0.00 H new ATOM 58 N GLY A 4 6.819 2.261 -3.742 1.00 0.00 N ATOM 59 CA GLY A 4 5.896 1.223 -4.191 1.00 0.00 C ATOM 60 C GLY A 4 5.657 0.126 -3.147 1.00 0.00 C ATOM 61 O GLY A 4 4.684 -0.613 -3.268 1.00 0.00 O ATOM 0 H GLY A 4 7.663 2.310 -4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.942 1.683 -4.449 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.287 0.769 -5.101 1.00 0.00 H new ATOM 65 N ALA A 5 6.498 0.037 -2.109 1.00 0.00 N ATOM 66 CA ALA A 5 6.217 -0.721 -0.899 1.00 0.00 C ATOM 67 C ALA A 5 5.895 0.235 0.250 1.00 0.00 C ATOM 68 O ALA A 5 4.823 0.122 0.835 1.00 0.00 O ATOM 69 CB ALA A 5 7.394 -1.642 -0.570 1.00 0.00 C ATOM 0 H ALA A 5 7.407 0.500 -2.093 1.00 0.00 H new ATOM 0 HA ALA A 5 5.343 -1.354 -1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.173 -2.205 0.337 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.556 -2.334 -1.396 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.292 -1.044 -0.416 1.00 0.00 H new ATOM 75 N ILE A 6 6.792 1.182 0.566 1.00 0.00 N ATOM 76 CA ILE A 6 6.753 1.994 1.789 1.00 0.00 C ATOM 77 C ILE A 6 5.498 2.869 1.908 1.00 0.00 C ATOM 78 O ILE A 6 5.099 3.264 3.002 1.00 0.00 O ATOM 79 CB ILE A 6 8.087 2.781 1.929 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.284 1.798 1.854 1.00 0.00 C ATOM 81 CG2 ILE A 6 8.143 3.602 3.233 1.00 0.00 C ATOM 82 CD1 ILE A 6 10.670 2.416 2.076 1.00 0.00 C ATOM 0 H ILE A 6 7.583 1.409 -0.037 1.00 0.00 H new ATOM 0 HA ILE A 6 6.668 1.322 2.643 1.00 0.00 H new ATOM 0 HB ILE A 6 8.145 3.490 1.103 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.133 1.014 2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.274 1.317 0.876 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.093 4.135 3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.323 4.320 3.246 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.053 2.933 4.089 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.431 1.639 2.002 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.854 3.178 1.319 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.711 2.871 3.066 1.00 0.00 H new ATOM 94 N ALA A 7 4.838 3.076 0.780 1.00 0.00 N ATOM 95 CA ALA A 7 3.491 3.618 0.671 1.00 0.00 C ATOM 96 C ALA A 7 2.591 2.676 -0.127 1.00 0.00 C ATOM 97 O ALA A 7 1.487 2.392 0.324 1.00 0.00 O ATOM 98 CB ALA A 7 3.534 5.012 0.051 1.00 0.00 C ATOM 0 H ALA A 7 5.246 2.860 -0.130 1.00 0.00 H new ATOM 0 HA ALA A 7 3.065 3.706 1.670 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.521 5.408 -0.026 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.134 5.671 0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.977 4.955 -0.943 1.00 0.00 H new ATOM 104 N GLY A 8 3.058 2.113 -1.247 1.00 0.00 N ATOM 105 CA GLY A 8 2.222 1.293 -2.118 1.00 0.00 C ATOM 106 C GLY A 8 1.617 0.078 -1.407 1.00 0.00 C ATOM 107 O GLY A 8 0.466 -0.268 -1.671 1.00 0.00 O ATOM 0 H GLY A 8 4.020 2.214 -1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.417 1.907 -2.521 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.817 0.951 -2.965 1.00 0.00 H new ATOM 111 N PHE A 9 2.339 -0.537 -0.460 1.00 0.00 N ATOM 112 CA PHE A 9 1.817 -1.648 0.339 1.00 0.00 C ATOM 113 C PHE A 9 0.900 -1.174 1.476 1.00 0.00 C ATOM 114 O PHE A 9 0.223 -1.992 2.090 1.00 0.00 O ATOM 115 CB PHE A 9 2.980 -2.490 0.888 1.00 0.00 C ATOM 116 CG PHE A 9 2.551 -3.796 1.531 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.068 -4.848 0.730 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.594 -3.949 2.932 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.641 -6.049 1.323 1.00 0.00 C ATOM 120 CE2 PHE A 9 2.168 -5.151 3.524 1.00 0.00 C ATOM 121 CZ PHE A 9 1.693 -6.202 2.719 1.00 0.00 C ATOM 0 H PHE A 9 3.298 -0.277 -0.229 1.00 0.00 H new ATOM 0 HA PHE A 9 1.204 -2.266 -0.317 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.672 -2.708 0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.527 -1.899 1.622 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.025 -4.732 -0.343 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.955 -3.141 3.552 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.273 -6.855 0.705 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.206 -5.267 4.597 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.368 -7.126 3.174 1.00 0.00 H new ATOM 131 N ILE A 10 0.845 0.130 1.760 1.00 0.00 N ATOM 132 CA ILE A 10 -0.125 0.746 2.658 1.00 0.00 C ATOM 133 C ILE A 10 -1.378 1.102 1.841 1.00 0.00 C ATOM 134 O ILE A 10 -2.497 0.901 2.301 1.00 0.00 O ATOM 135 CB ILE A 10 0.472 2.015 3.319 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.976 1.942 3.681 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.360 2.401 4.552 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.382 0.836 4.656 1.00 0.00 C ATOM 0 H ILE A 10 1.496 0.804 1.357 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.386 0.051 3.456 1.00 0.00 H new ATOM 0 HB ILE A 10 0.416 2.788 2.552 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.544 1.813 2.760 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.273 2.900 4.107 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.064 3.293 5.012 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.387 2.602 4.249 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.348 1.581 5.270 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.456 0.884 4.834 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.852 0.970 5.599 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.128 -0.135 4.231 1.00 0.00 H new ATOM 150 N GLU A 11 -1.182 1.593 0.613 1.00 0.00 N ATOM 151 CA GLU A 11 -2.208 2.062 -0.309 1.00 0.00 C ATOM 152 C GLU A 11 -3.005 0.865 -0.817 1.00 0.00 C ATOM 153 O GLU A 11 -4.195 0.760 -0.530 1.00 0.00 O ATOM 154 CB GLU A 11 -1.562 2.854 -1.460 1.00 0.00 C ATOM 155 CG GLU A 11 -1.022 4.218 -0.997 1.00 0.00 C ATOM 156 CD GLU A 11 -0.162 4.887 -2.075 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.027 4.508 -2.186 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.695 5.781 -2.768 1.00 0.00 O ATOM 0 H GLU A 11 -0.245 1.676 0.218 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.894 2.738 0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.748 2.270 -1.889 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.296 3.006 -2.251 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.856 4.871 -0.741 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.431 4.086 -0.091 1.00 0.00 H new ATOM 165 N ASN A 12 -2.349 -0.098 -1.480 1.00 0.00 N ATOM 166 CA ASN A 12 -2.959 -1.399 -1.757 1.00 0.00 C ATOM 167 C ASN A 12 -3.033 -2.270 -0.495 1.00 0.00 C ATOM 168 O ASN A 12 -3.627 -3.344 -0.534 1.00 0.00 O ATOM 169 CB ASN A 12 -2.235 -2.130 -2.899 1.00 0.00 C ATOM 170 CG ASN A 12 -2.456 -1.469 -4.257 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.508 -1.054 -4.912 1.00 0.00 O ATOM 172 ND2 ASN A 12 -3.697 -1.365 -4.720 1.00 0.00 N ATOM 0 H ASN A 12 -1.397 0.003 -1.833 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.982 -1.212 -2.084 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.167 -2.162 -2.685 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.582 -3.162 -2.941 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.868 -0.936 -5.630 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.479 -1.714 -4.166 1.00 0.00 H new ATOM 179 N GLY A 13 -2.503 -1.796 0.641 1.00 0.00 N ATOM 180 CA GLY A 13 -2.844 -2.335 1.958 1.00 0.00 C ATOM 181 C GLY A 13 -4.256 -1.942 2.400 1.00 0.00 C ATOM 182 O GLY A 13 -4.760 -2.481 3.384 1.00 0.00 O ATOM 0 H GLY A 13 -1.829 -1.031 0.670 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.762 -3.422 1.935 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.123 -1.976 2.693 1.00 0.00 H new ATOM 186 N TRP A 14 -4.898 -1.022 1.674 1.00 0.00 N ATOM 187 CA TRP A 14 -6.251 -0.542 1.880 1.00 0.00 C ATOM 188 C TRP A 14 -7.063 -0.930 0.642 1.00 0.00 C ATOM 189 O TRP A 14 -7.932 -1.803 0.731 1.00 0.00 O ATOM 190 CB TRP A 14 -6.190 0.964 2.212 1.00 0.00 C ATOM 191 CG TRP A 14 -7.268 1.860 1.682 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.583 1.779 1.972 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.141 2.978 0.749 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.269 2.760 1.297 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.435 3.533 0.525 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.071 3.551 0.030 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -8.658 4.601 -0.357 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -6.278 4.619 -0.863 1.00 0.00 C ATOM 199 CH2 TRP A 14 -7.568 5.144 -1.059 1.00 0.00 C ATOM 0 H TRP A 14 -4.450 -0.569 0.877 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.762 -0.994 2.730 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.181 1.063 3.297 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.235 1.344 1.849 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.029 1.053 2.635 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.278 2.898 1.361 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.073 3.162 0.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.652 5.000 -0.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.441 5.038 -1.401 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.721 5.962 -1.747 1.00 0.00 H new ATOM 210 N GLU A 15 -6.726 -0.387 -0.533 1.00 0.00 N ATOM 211 CA GLU A 15 -7.309 -0.790 -1.809 1.00 0.00 C ATOM 212 C GLU A 15 -6.617 -2.070 -2.308 1.00 0.00 C ATOM 213 O GLU A 15 -5.994 -2.113 -3.373 1.00 0.00 O ATOM 214 CB GLU A 15 -7.269 0.345 -2.849 1.00 0.00 C ATOM 215 CG GLU A 15 -8.215 1.492 -2.472 1.00 0.00 C ATOM 216 CD GLU A 15 -8.416 2.506 -3.605 1.00 0.00 C ATOM 217 OE1 GLU A 15 -7.401 2.941 -4.194 1.00 0.00 O ATOM 218 OE2 GLU A 15 -9.594 2.839 -3.868 1.00 0.00 O ATOM 0 H GLU A 15 -6.031 0.354 -0.621 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.366 -1.009 -1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.251 0.725 -2.934 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.545 -0.048 -3.828 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.182 1.078 -2.188 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.820 2.008 -1.597 1.00 0.00 H new ATOM 225 N GLY A 16 -6.708 -3.112 -1.487 1.00 0.00 N ATOM 226 CA GLY A 16 -6.490 -4.505 -1.848 1.00 0.00 C ATOM 227 C GLY A 16 -7.418 -5.446 -1.070 1.00 0.00 C ATOM 228 O GLY A 16 -7.160 -6.648 -1.041 1.00 0.00 O ATOM 0 H GLY A 16 -6.948 -2.999 -0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.655 -4.634 -2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.452 -4.773 -1.651 1.00 0.00 H new ATOM 232 N MET A 17 -8.455 -4.899 -0.413 1.00 0.00 N ATOM 233 CA MET A 17 -9.520 -5.571 0.310 1.00 0.00 C ATOM 234 C MET A 17 -10.667 -4.643 0.745 1.00 0.00 C ATOM 235 O MET A 17 -11.745 -5.138 1.069 1.00 0.00 O ATOM 236 CB MET A 17 -8.941 -6.296 1.526 1.00 0.00 C ATOM 237 CG MET A 17 -8.388 -5.378 2.619 1.00 0.00 C ATOM 238 SD MET A 17 -7.530 -6.246 3.958 1.00 0.00 S ATOM 239 CE MET A 17 -6.957 -4.811 4.903 1.00 0.00 C ATOM 0 H MET A 17 -8.568 -3.886 -0.378 1.00 0.00 H new ATOM 0 HA MET A 17 -9.961 -6.283 -0.388 1.00 0.00 H new ATOM 0 HB2 MET A 17 -9.718 -6.926 1.959 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.143 -6.959 1.190 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.700 -4.665 2.165 1.00 0.00 H new ATOM 0 HG3 MET A 17 -9.210 -4.802 3.043 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.130 -5.107 5.548 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.621 -4.034 4.217 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.774 -4.428 5.514 1.00 0.00 H new ATOM 249 N ILE A 18 -10.447 -3.324 0.789 1.00 0.00 N ATOM 250 CA ILE A 18 -11.432 -2.326 1.247 1.00 0.00 C ATOM 251 C ILE A 18 -12.100 -1.641 0.041 1.00 0.00 C ATOM 252 O ILE A 18 -13.227 -1.158 0.143 1.00 0.00 O ATOM 253 CB ILE A 18 -10.769 -1.311 2.220 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.037 -2.054 3.367 1.00 0.00 C ATOM 255 CG2 ILE A 18 -11.805 -0.325 2.799 1.00 0.00 C ATOM 256 CD1 ILE A 18 -9.277 -1.183 4.370 1.00 0.00 C ATOM 0 H ILE A 18 -9.561 -2.907 0.502 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.221 -2.829 1.806 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.039 -0.736 1.650 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.772 -2.643 3.915 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -9.332 -2.757 2.923 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.307 0.370 3.475 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.272 0.231 1.986 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.568 -0.879 3.346 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.809 -1.818 5.122 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.509 -0.612 3.848 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.971 -0.497 4.856 1.00 0.00 H new