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= 1.57 K(o=1.6,f=-0.18) USER MOD Single : A 17 MET CE :methyl -176:sc= -0.0195 (180deg=-0.0535) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 11.628 0.670 -0.703 1.00 0.00 N ATOM 20 CA LEU A 2 11.071 1.214 -1.938 1.00 0.00 C ATOM 21 C LEU A 2 9.755 1.923 -1.614 1.00 0.00 C ATOM 22 O LEU A 2 9.073 1.568 -0.649 1.00 0.00 O ATOM 23 CB LEU A 2 10.807 0.113 -2.984 1.00 0.00 C ATOM 24 CG LEU A 2 12.079 -0.549 -3.559 1.00 0.00 C ATOM 25 CD1 LEU A 2 12.408 -1.871 -2.849 1.00 0.00 C ATOM 26 CD2 LEU A 2 11.903 -0.818 -5.055 1.00 0.00 C ATOM 0 HA LEU A 2 11.796 1.909 -2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.186 -0.659 -2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.234 0.542 -3.806 1.00 0.00 H new ATOM 0 HG LEU A 2 12.904 0.144 -3.396 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.309 -2.303 -3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.571 -1.683 -1.788 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.577 -2.566 -2.971 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.806 -1.285 -5.449 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.054 -1.484 -5.207 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.724 0.123 -5.575 1.00 0.00 H new ATOM 38 N PHE A 3 9.347 2.851 -2.485 1.00 0.00 N ATOM 39 CA PHE A 3 8.044 3.515 -2.413 1.00 0.00 C ATOM 40 C PHE A 3 6.883 2.524 -2.583 1.00 0.00 C ATOM 41 O PHE A 3 5.786 2.738 -2.071 1.00 0.00 O ATOM 42 CB PHE A 3 8.011 4.636 -3.462 1.00 0.00 C ATOM 43 CG PHE A 3 6.879 5.636 -3.317 1.00 0.00 C ATOM 44 CD1 PHE A 3 6.879 6.541 -2.237 1.00 0.00 C ATOM 45 CD2 PHE A 3 5.863 5.712 -4.290 1.00 0.00 C ATOM 46 CE1 PHE A 3 5.875 7.520 -2.136 1.00 0.00 C ATOM 47 CE2 PHE A 3 4.861 6.694 -4.189 1.00 0.00 C ATOM 48 CZ PHE A 3 4.870 7.601 -3.115 1.00 0.00 C ATOM 0 H PHE A 3 9.920 3.165 -3.268 1.00 0.00 H new ATOM 0 HA PHE A 3 7.912 3.949 -1.422 1.00 0.00 H new ATOM 0 HB2 PHE A 3 8.957 5.176 -3.420 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.947 4.182 -4.451 1.00 0.00 H new ATOM 0 HD1 PHE A 3 7.652 6.482 -1.485 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.853 5.015 -5.115 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.876 8.210 -1.305 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.084 6.751 -4.937 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.105 8.360 -3.042 1.00 0.00 H new ATOM 58 N GLY A 4 7.170 1.384 -3.215 1.00 0.00 N ATOM 59 CA GLY A 4 6.278 0.237 -3.327 1.00 0.00 C ATOM 60 C GLY A 4 5.891 -0.352 -1.967 1.00 0.00 C ATOM 61 O GLY A 4 4.851 -0.999 -1.872 1.00 0.00 O ATOM 0 H GLY A 4 8.066 1.233 -3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.374 0.536 -3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.760 -0.534 -3.928 1.00 0.00 H new ATOM 65 N ALA A 5 6.678 -0.106 -0.910 1.00 0.00 N ATOM 66 CA ALA A 5 6.235 -0.317 0.459 1.00 0.00 C ATOM 67 C ALA A 5 5.495 0.936 0.936 1.00 0.00 C ATOM 68 O ALA A 5 4.294 0.875 1.186 1.00 0.00 O ATOM 69 CB ALA A 5 7.429 -0.666 1.359 1.00 0.00 C ATOM 0 H ALA A 5 7.633 0.243 -0.988 1.00 0.00 H new ATOM 0 HA ALA A 5 5.548 -1.161 0.509 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.082 -0.821 2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.905 -1.577 0.995 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.149 0.152 1.341 1.00 0.00 H new ATOM 75 N ILE A 6 6.215 2.065 1.043 1.00 0.00 N ATOM 76 CA ILE A 6 5.836 3.247 1.827 1.00 0.00 C ATOM 77 C ILE A 6 4.528 3.897 1.378 1.00 0.00 C ATOM 78 O ILE A 6 3.824 4.529 2.164 1.00 0.00 O ATOM 79 CB ILE A 6 7.030 4.241 1.874 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.288 3.522 2.428 1.00 0.00 C ATOM 81 CG2 ILE A 6 6.708 5.502 2.703 1.00 0.00 C ATOM 82 CD1 ILE A 6 9.514 4.415 2.657 1.00 0.00 C ATOM 0 H ILE A 6 7.110 2.181 0.567 1.00 0.00 H new ATOM 0 HA ILE A 6 5.619 2.916 2.843 1.00 0.00 H new ATOM 0 HB ILE A 6 7.225 4.578 0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.026 3.046 3.373 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.564 2.726 1.736 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.573 6.166 2.706 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.855 6.019 2.263 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.468 5.213 3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.336 3.813 3.045 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.813 4.872 1.713 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.266 5.196 3.376 1.00 0.00 H new ATOM 94 N ALA A 7 4.200 3.668 0.122 1.00 0.00 N ATOM 95 CA ALA A 7 2.944 4.036 -0.510 1.00 0.00 C ATOM 96 C ALA A 7 2.278 2.813 -1.128 1.00 0.00 C ATOM 97 O ALA A 7 1.095 2.596 -0.887 1.00 0.00 O ATOM 98 CB ALA A 7 3.182 5.134 -1.544 1.00 0.00 C ATOM 0 H ALA A 7 4.835 3.195 -0.521 1.00 0.00 H new ATOM 0 HA ALA A 7 2.264 4.429 0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.236 5.404 -2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.607 6.010 -1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.874 4.773 -2.305 1.00 0.00 H new ATOM 104 N GLY A 8 3.014 1.987 -1.881 1.00 0.00 N ATOM 105 CA GLY A 8 2.425 0.881 -2.632 1.00 0.00 C ATOM 106 C GLY A 8 1.647 -0.110 -1.758 1.00 0.00 C ATOM 107 O GLY A 8 0.629 -0.638 -2.215 1.00 0.00 O ATOM 0 H GLY A 8 4.026 2.068 -1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.756 1.285 -3.392 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.217 0.346 -3.156 1.00 0.00 H new ATOM 111 N PHE A 9 2.059 -0.336 -0.502 1.00 0.00 N ATOM 112 CA PHE A 9 1.302 -1.186 0.415 1.00 0.00 C ATOM 113 C PHE A 9 0.060 -0.474 0.971 1.00 0.00 C ATOM 114 O PHE A 9 -0.912 -1.128 1.344 1.00 0.00 O ATOM 115 CB PHE A 9 2.207 -1.659 1.561 1.00 0.00 C ATOM 116 CG PHE A 9 1.553 -2.706 2.443 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.460 -4.040 2.000 1.00 0.00 C ATOM 118 CD2 PHE A 9 0.991 -2.343 3.683 1.00 0.00 C ATOM 119 CE1 PHE A 9 0.807 -5.003 2.790 1.00 0.00 C ATOM 120 CE2 PHE A 9 0.338 -3.306 4.472 1.00 0.00 C ATOM 121 CZ PHE A 9 0.245 -4.636 4.025 1.00 0.00 C ATOM 0 H PHE A 9 2.911 0.059 -0.103 1.00 0.00 H new ATOM 0 HA PHE A 9 0.952 -2.050 -0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.128 -2.068 1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.487 -0.801 2.172 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.891 -4.324 1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.062 -1.322 4.028 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.737 -6.025 2.448 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.092 -3.024 5.422 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.258 -5.375 4.630 1.00 0.00 H new ATOM 131 N ILE A 10 0.043 0.859 1.001 1.00 0.00 N ATOM 132 CA ILE A 10 -1.089 1.628 1.507 1.00 0.00 C ATOM 133 C ILE A 10 -2.251 1.510 0.513 1.00 0.00 C ATOM 134 O ILE A 10 -3.407 1.496 0.925 1.00 0.00 O ATOM 135 CB ILE A 10 -0.687 3.109 1.739 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.699 3.300 2.407 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.760 3.856 2.551 1.00 0.00 C ATOM 138 CD1 ILE A 10 0.884 2.641 3.776 1.00 0.00 C ATOM 0 H ILE A 10 0.818 1.436 0.673 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.405 1.229 2.471 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.610 3.536 0.739 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.461 2.910 1.733 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.884 4.369 2.513 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.451 4.891 2.698 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.706 3.833 2.011 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.884 3.374 3.521 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.890 2.842 4.144 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.154 3.046 4.477 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.740 1.564 3.684 1.00 0.00 H new ATOM 150 N GLU A 11 -1.953 1.371 -0.784 1.00 0.00 N ATOM 151 CA GLU A 11 -2.941 1.435 -1.855 1.00 0.00 C ATOM 152 C GLU A 11 -3.286 0.034 -2.343 1.00 0.00 C ATOM 153 O GLU A 11 -4.461 -0.307 -2.412 1.00 0.00 O ATOM 154 CB GLU A 11 -2.507 2.373 -3.003 1.00 0.00 C ATOM 155 CG GLU A 11 -1.024 2.300 -3.401 1.00 0.00 C ATOM 156 CD GLU A 11 -0.748 2.678 -4.859 1.00 0.00 C ATOM 157 OE1 GLU A 11 -1.072 3.824 -5.235 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.176 1.815 -5.569 1.00 0.00 O ATOM 0 H GLU A 11 -1.003 1.209 -1.119 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.849 1.877 -1.446 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.111 2.145 -3.881 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.737 3.399 -2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.452 2.962 -2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.661 1.287 -3.225 1.00 0.00 H new ATOM 165 N ASN A 12 -2.285 -0.797 -2.649 1.00 0.00 N ATOM 166 CA ASN A 12 -2.537 -2.151 -3.139 1.00 0.00 C ATOM 167 C ASN A 12 -2.713 -3.133 -1.984 1.00 0.00 C ATOM 168 O ASN A 12 -3.249 -4.219 -2.192 1.00 0.00 O ATOM 169 CB ASN A 12 -1.389 -2.644 -4.028 1.00 0.00 C ATOM 170 CG ASN A 12 -1.061 -1.671 -5.155 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.661 -1.716 -6.222 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.126 -0.767 -4.897 1.00 0.00 N ATOM 0 H ASN A 12 -1.298 -0.555 -2.566 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.456 -2.107 -3.723 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.500 -2.798 -3.416 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.654 -3.612 -4.454 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.119 -0.071 -5.602 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.348 -0.767 -3.994 1.00 0.00 H new ATOM 179 N GLY A 13 -2.234 -2.777 -0.784 1.00 0.00 N ATOM 180 CA GLY A 13 -2.260 -3.667 0.370 1.00 0.00 C ATOM 181 C GLY A 13 -3.475 -3.371 1.235 1.00 0.00 C ATOM 182 O GLY A 13 -4.332 -4.235 1.403 1.00 0.00 O ATOM 0 H GLY A 13 -1.820 -1.865 -0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.286 -4.705 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.349 -3.542 0.955 1.00 0.00 H new ATOM 186 N TRP A 14 -3.545 -2.155 1.789 1.00 0.00 N ATOM 187 CA TRP A 14 -4.652 -1.744 2.634 1.00 0.00 C ATOM 188 C TRP A 14 -5.832 -1.341 1.754 1.00 0.00 C ATOM 189 O TRP A 14 -6.826 -2.067 1.702 1.00 0.00 O ATOM 190 CB TRP A 14 -4.204 -0.635 3.597 1.00 0.00 C ATOM 191 CG TRP A 14 -5.259 -0.108 4.524 1.00 0.00 C ATOM 192 CD1 TRP A 14 -6.231 -0.837 5.119 1.00 0.00 C ATOM 193 CD2 TRP A 14 -5.486 1.273 4.947 1.00 0.00 C ATOM 194 NE1 TRP A 14 -7.041 -0.009 5.869 1.00 0.00 N ATOM 195 CE2 TRP A 14 -6.636 1.306 5.789 1.00 0.00 C ATOM 196 CE3 TRP A 14 -4.849 2.504 4.684 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -7.135 2.500 6.335 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -5.337 3.709 5.226 1.00 0.00 C ATOM 199 CH2 TRP A 14 -6.479 3.708 6.047 1.00 0.00 C ATOM 0 H TRP A 14 -2.833 -1.436 1.659 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.983 -2.573 3.260 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.376 -1.014 4.197 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.817 0.196 3.008 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.354 -1.906 5.022 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.840 -0.330 6.415 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.971 2.523 4.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.011 2.489 6.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.832 4.639 5.010 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.851 4.636 6.456 1.00 0.00 H new ATOM 210 N GLU A 15 -5.718 -0.227 1.016 1.00 0.00 N ATOM 211 CA GLU A 15 -6.869 0.398 0.346 1.00 0.00 C ATOM 212 C GLU A 15 -7.262 -0.299 -0.969 1.00 0.00 C ATOM 213 O GLU A 15 -7.976 0.259 -1.802 1.00 0.00 O ATOM 214 CB GLU A 15 -6.610 1.906 0.131 1.00 0.00 C ATOM 215 CG GLU A 15 -6.389 2.726 1.414 1.00 0.00 C ATOM 216 CD GLU A 15 -7.699 3.130 2.098 1.00 0.00 C ATOM 217 OE1 GLU A 15 -8.444 2.215 2.511 1.00 0.00 O ATOM 218 OE2 GLU A 15 -7.948 4.354 2.188 1.00 0.00 O ATOM 0 H GLU A 15 -4.835 0.262 0.867 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.725 0.277 1.009 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.734 2.020 -0.508 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.456 2.330 -0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.786 2.145 2.111 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.820 3.624 1.172 1.00 0.00 H new ATOM 225 N GLY A 16 -6.892 -1.573 -1.089 1.00 0.00 N ATOM 226 CA GLY A 16 -7.300 -2.505 -2.128 1.00 0.00 C ATOM 227 C GLY A 16 -8.057 -3.716 -1.573 1.00 0.00 C ATOM 228 O GLY A 16 -8.563 -4.499 -2.370 1.00 0.00 O ATOM 0 H GLY A 16 -6.258 -2.005 -0.417 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.932 -1.986 -2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.418 -2.849 -2.668 1.00 0.00 H new ATOM 232 N MET A 17 -8.150 -3.871 -0.241 1.00 0.00 N ATOM 233 CA MET A 17 -8.709 -5.054 0.428 1.00 0.00 C ATOM 234 C MET A 17 -9.751 -4.677 1.494 1.00 0.00 C ATOM 235 O MET A 17 -10.013 -5.446 2.419 1.00 0.00 O ATOM 236 CB MET A 17 -7.564 -5.894 1.027 1.00 0.00 C ATOM 237 CG MET A 17 -6.632 -6.530 -0.014 1.00 0.00 C ATOM 238 SD MET A 17 -7.399 -7.576 -1.295 1.00 0.00 S ATOM 239 CE MET A 17 -8.548 -8.599 -0.331 1.00 0.00 C ATOM 0 H MET A 17 -7.830 -3.158 0.415 1.00 0.00 H new ATOM 0 HA MET A 17 -9.237 -5.652 -0.314 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.972 -5.260 1.688 1.00 0.00 H new ATOM 0 HB3 MET A 17 -7.993 -6.684 1.643 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.088 -5.729 -0.514 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.895 -7.133 0.517 1.00 0.00 H new ATOM 0 HE1 MET A 17 -9.025 -9.327 -0.987 1.00 0.00 H new ATOM 0 HE2 MET A 17 -8.000 -9.121 0.453 1.00 0.00 H new ATOM 0 HE3 MET A 17 -9.310 -7.964 0.120 1.00 0.00 H new ATOM 249 N ILE A 18 -10.324 -3.471 1.406 1.00 0.00 N ATOM 250 CA ILE A 18 -11.287 -2.954 2.384 1.00 0.00 C ATOM 251 C ILE A 18 -12.616 -3.723 2.316 1.00 0.00 C ATOM 252 O ILE A 18 -13.317 -3.806 3.322 1.00 0.00 O ATOM 253 CB ILE A 18 -11.480 -1.431 2.170 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.140 -0.660 2.144 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.414 -0.799 3.220 1.00 0.00 C ATOM 256 CD1 ILE A 18 -9.281 -0.806 3.409 1.00 0.00 C ATOM 0 H ILE A 18 -10.130 -2.820 0.645 1.00 0.00 H new ATOM 0 HA ILE A 18 -10.893 -3.108 3.389 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.950 -1.341 1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -9.559 -1.001 1.287 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.350 0.398 1.986 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.514 0.268 3.023 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.395 -1.271 3.166 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -11.995 -0.946 4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.363 -0.229 3.294 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.837 -0.436 4.271 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.033 -1.856 3.561 1.00 0.00 H new