USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.783 -9.838 -13.621 1.00 0.00 N ATOM 2 CA GLU A 1 0.265 -10.467 -12.385 1.00 0.00 C ATOM 3 C GLU A 1 -0.399 -9.363 -11.523 1.00 0.00 C ATOM 4 O GLU A 1 0.290 -8.634 -10.802 1.00 0.00 O ATOM 5 CB GLU A 1 1.419 -11.232 -11.684 1.00 0.00 C ATOM 6 CG GLU A 1 0.978 -12.114 -10.496 1.00 0.00 C ATOM 7 CD GLU A 1 2.147 -12.860 -9.849 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.465 -13.986 -10.289 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.756 -12.320 -8.898 1.00 0.00 O ATOM 0 H1 GLU A 1 1.234 -10.562 -14.216 1.00 0.00 H new ATOM 0 H2 GLU A 1 -0.003 -9.400 -14.143 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.482 -9.109 -13.373 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.505 -11.212 -12.585 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.920 -11.861 -12.420 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.154 -10.509 -11.330 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.491 -11.490 -9.747 1.00 0.00 H new ATOM 0 HG3 GLU A 1 0.237 -12.836 -10.840 1.00 0.00 H new ATOM 17 N LEU A 2 -1.744 -9.249 -11.620 1.00 0.00 N ATOM 18 CA LEU A 2 -2.579 -8.245 -10.890 1.00 0.00 C ATOM 19 C LEU A 2 -2.280 -6.759 -11.311 1.00 0.00 C ATOM 20 O LEU A 2 -1.161 -6.284 -11.113 1.00 0.00 O ATOM 21 CB LEU A 2 -2.561 -8.479 -9.347 1.00 0.00 C ATOM 22 CG LEU A 2 -3.580 -7.686 -8.476 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.047 -8.070 -8.760 1.00 0.00 C ATOM 24 CD2 LEU A 2 -3.269 -7.874 -6.980 1.00 0.00 C ATOM 0 H LEU A 2 -2.298 -9.862 -12.218 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.609 -8.412 -11.206 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.725 -9.542 -9.168 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.560 -8.246 -8.985 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.467 -6.637 -8.748 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.707 -7.483 -8.122 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.280 -7.869 -9.806 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.192 -9.130 -8.554 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.990 -7.313 -6.385 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.333 -8.932 -6.725 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.264 -7.510 -6.769 1.00 0.00 H new ATOM 36 N LEU A 3 -3.283 -6.043 -11.850 1.00 0.00 N ATOM 37 CA LEU A 3 -3.117 -4.650 -12.384 1.00 0.00 C ATOM 38 C LEU A 3 -2.686 -3.622 -11.290 1.00 0.00 C ATOM 39 O LEU A 3 -3.419 -3.404 -10.328 1.00 0.00 O ATOM 40 CB LEU A 3 -4.334 -4.181 -13.230 1.00 0.00 C ATOM 41 CG LEU A 3 -5.835 -4.259 -12.765 1.00 0.00 C ATOM 42 CD1 LEU A 3 -6.420 -5.683 -12.785 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.165 -3.561 -11.428 1.00 0.00 C ATOM 0 H LEU A 3 -4.235 -6.399 -11.934 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.279 -4.693 -13.079 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.148 -3.134 -13.469 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.281 -4.736 -14.166 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.334 -3.673 -13.537 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.457 -5.655 -12.452 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.375 -6.081 -13.799 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.842 -6.323 -12.118 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.226 -3.679 -11.208 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.576 -4.010 -10.628 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.926 -2.500 -11.503 1.00 0.00 H new ATOM 55 N GLU A 4 -1.474 -3.053 -11.434 1.00 0.00 N ATOM 56 CA GLU A 4 -0.845 -2.181 -10.407 1.00 0.00 C ATOM 57 C GLU A 4 -0.306 -3.006 -9.175 1.00 0.00 C ATOM 58 O GLU A 4 0.900 -2.983 -8.927 1.00 0.00 O ATOM 59 CB GLU A 4 -1.644 -0.924 -9.916 1.00 0.00 C ATOM 60 CG GLU A 4 -2.082 0.083 -10.991 1.00 0.00 C ATOM 61 CD GLU A 4 -2.874 1.246 -10.374 1.00 0.00 C ATOM 62 OE1 GLU A 4 -2.241 2.240 -9.932 1.00 0.00 O ATOM 63 OE2 GLU A 4 -4.117 1.169 -10.311 1.00 0.00 O ATOM 0 H GLU A 4 -0.897 -3.181 -12.265 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.018 -1.750 -10.971 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.535 -1.271 -9.393 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.031 -0.396 -9.186 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.205 0.471 -11.508 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.695 -0.422 -11.738 1.00 0.00 H new ATOM 70 N LEU A 5 -1.196 -3.588 -8.309 1.00 0.00 N ATOM 71 CA LEU A 5 -1.119 -3.407 -6.830 1.00 0.00 C ATOM 72 C LEU A 5 -1.016 -1.908 -6.431 1.00 0.00 C ATOM 73 O LEU A 5 0.085 -1.373 -6.408 1.00 0.00 O ATOM 74 CB LEU A 5 -0.081 -4.394 -6.205 1.00 0.00 C ATOM 75 CG LEU A 5 -0.104 -4.540 -4.675 1.00 0.00 C ATOM 76 CD1 LEU A 5 -1.403 -5.229 -4.158 1.00 0.00 C ATOM 77 CD2 LEU A 5 1.122 -5.324 -4.157 1.00 0.00 C ATOM 0 H LEU A 5 -1.968 -4.181 -8.613 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.061 -3.700 -6.366 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.241 -5.379 -6.644 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.917 -4.071 -6.501 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.075 -3.523 -4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.366 -5.306 -3.071 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.270 -4.637 -4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.483 -6.226 -4.590 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.069 -5.406 -3.071 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.128 -6.322 -4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.035 -4.799 -4.437 1.00 0.00 H new ATOM 89 N ASP A 6 -2.171 -1.247 -6.259 1.00 0.00 N ATOM 90 CA ASP A 6 -2.380 0.164 -6.037 1.00 0.00 C ATOM 91 C ASP A 6 -1.265 0.984 -5.334 1.00 0.00 C ATOM 92 O ASP A 6 -0.654 0.530 -4.356 1.00 0.00 O ATOM 93 CB ASP A 6 -3.525 0.129 -4.988 1.00 0.00 C ATOM 94 CG ASP A 6 -4.966 -0.246 -5.355 1.00 0.00 C ATOM 95 OD1 ASP A 6 -5.214 -0.911 -6.382 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.890 0.140 -4.588 1.00 0.00 O ATOM 0 H ASP A 6 -3.058 -1.750 -6.276 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.506 0.636 -7.012 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.212 -0.564 -4.207 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.566 1.121 -4.537 1.00 0.00 H new ATOM 101 N LYS A 7 -1.282 2.220 -5.794 1.00 0.00 N ATOM 102 CA LYS A 7 -1.043 3.448 -4.973 1.00 0.00 C ATOM 103 C LYS A 7 0.240 3.501 -4.063 1.00 0.00 C ATOM 104 O LYS A 7 0.351 4.346 -3.165 1.00 0.00 O ATOM 105 CB LYS A 7 -2.383 3.842 -4.262 1.00 0.00 C ATOM 106 CG LYS A 7 -2.566 5.336 -3.874 1.00 0.00 C ATOM 107 CD LYS A 7 -3.985 5.720 -3.394 1.00 0.00 C ATOM 108 CE LYS A 7 -5.042 5.818 -4.515 1.00 0.00 C ATOM 109 NZ LYS A 7 -6.331 6.336 -4.016 1.00 0.00 N ATOM 0 H LYS A 7 -1.466 2.431 -6.775 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.752 4.228 -5.677 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.208 3.559 -4.915 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.474 3.244 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.854 5.580 -3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.311 5.953 -4.736 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.318 4.983 -2.663 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.932 6.679 -2.879 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.672 6.469 -5.307 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.194 4.833 -4.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.012 6.386 -4.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.698 5.701 -3.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.192 7.286 -3.617 1.00 0.00 H new ATOM 123 N TRP A 8 1.200 2.579 -4.297 1.00 0.00 N ATOM 124 CA TRP A 8 2.325 2.232 -3.360 1.00 0.00 C ATOM 125 C TRP A 8 1.983 1.958 -1.854 1.00 0.00 C ATOM 126 O TRP A 8 2.841 2.097 -0.964 1.00 0.00 O ATOM 127 CB TRP A 8 3.440 3.269 -3.667 1.00 0.00 C ATOM 128 CG TRP A 8 4.606 3.681 -2.716 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.912 3.133 -2.555 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.603 4.829 -1.923 1.00 0.00 C ATOM 131 NE1 TRP A 8 6.670 3.870 -1.634 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.843 4.913 -1.257 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.657 5.884 -1.808 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.140 6.022 -0.427 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.968 6.968 -0.983 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.181 7.031 -0.297 1.00 0.00 C ATOM 0 H TRP A 8 1.227 2.035 -5.159 1.00 0.00 H new ATOM 0 HA TRP A 8 2.673 1.218 -3.556 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.918 2.922 -4.583 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.919 4.195 -3.910 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.273 2.259 -3.077 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.619 3.680 -1.313 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.721 5.848 -2.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.084 6.086 0.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.256 7.772 -0.874 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.383 7.875 0.346 1.00 0.00 H new ATOM 147 N ALA A 9 0.731 1.524 -1.621 1.00 0.00 N ATOM 148 CA ALA A 9 0.095 1.303 -0.267 1.00 0.00 C ATOM 149 C ALA A 9 -0.171 2.659 0.444 1.00 0.00 C ATOM 150 O ALA A 9 0.232 2.866 1.599 1.00 0.00 O ATOM 151 CB ALA A 9 1.203 0.373 0.703 1.00 0.00 C ATOM 0 H ALA A 9 0.093 1.303 -2.386 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.855 0.783 -0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.768 0.199 1.687 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.397 -0.584 0.218 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.139 0.921 0.812 1.00 0.00 H new ATOM 157 N SER A 10 -0.865 3.600 -0.253 1.00 0.00 N ATOM 158 CA SER A 10 -1.106 4.996 0.223 1.00 0.00 C ATOM 159 C SER A 10 0.203 5.742 0.585 1.00 0.00 C ATOM 160 O SER A 10 1.023 5.983 -0.306 1.00 0.00 O ATOM 161 CB SER A 10 -2.384 5.010 1.095 1.00 0.00 C ATOM 162 OG SER A 10 -2.612 6.276 1.722 1.00 0.00 O ATOM 0 H SER A 10 -1.277 3.412 -1.167 1.00 0.00 H new ATOM 0 HA SER A 10 -1.396 5.710 -0.548 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.244 4.756 0.476 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.304 4.239 1.861 1.00 0.00 H new ATOM 0 HG SER A 10 -3.431 6.232 2.259 1.00 0.00 H new ATOM 168 N LEU A 11 0.417 6.037 1.868 1.00 0.00 N ATOM 169 CA LEU A 11 1.715 6.532 2.409 1.00 0.00 C ATOM 170 C LEU A 11 2.245 5.505 3.446 1.00 0.00 C ATOM 171 O LEU A 11 1.542 5.100 4.381 1.00 0.00 O ATOM 172 CB LEU A 11 1.562 8.020 2.878 1.00 0.00 C ATOM 173 CG LEU A 11 2.477 8.708 3.948 1.00 0.00 C ATOM 174 CD1 LEU A 11 2.229 8.213 5.388 1.00 0.00 C ATOM 175 CD2 LEU A 11 3.976 8.700 3.590 1.00 0.00 C ATOM 0 H LEU A 11 -0.306 5.943 2.582 1.00 0.00 H new ATOM 0 HA LEU A 11 2.499 6.587 1.654 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.637 8.630 1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.540 8.118 3.245 1.00 0.00 H new ATOM 0 HG LEU A 11 2.166 9.752 3.923 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.899 8.734 6.072 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.195 8.414 5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.418 7.141 5.442 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.541 9.194 4.380 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.320 7.671 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.128 9.229 2.649 1.00 0.00 H new ATOM 187 N TRP A 12 3.518 5.121 3.248 1.00 0.00 N ATOM 188 CA TRP A 12 4.186 4.074 4.061 1.00 0.00 C ATOM 189 C TRP A 12 4.511 4.462 5.535 1.00 0.00 C ATOM 190 O TRP A 12 4.723 5.634 5.866 1.00 0.00 O ATOM 191 CB TRP A 12 5.382 3.515 3.252 1.00 0.00 C ATOM 192 CG TRP A 12 6.761 4.217 3.084 1.00 0.00 C ATOM 193 CD1 TRP A 12 7.406 5.196 3.886 1.00 0.00 C ATOM 194 CD2 TRP A 12 7.747 3.785 2.207 1.00 0.00 C ATOM 195 NE1 TRP A 12 8.733 5.425 3.488 1.00 0.00 N ATOM 196 CE2 TRP A 12 8.932 4.524 2.463 1.00 0.00 C ATOM 197 CE3 TRP A 12 7.765 2.713 1.279 1.00 0.00 C ATOM 198 CZ2 TRP A 12 10.135 4.188 1.793 1.00 0.00 C ATOM 199 CZ3 TRP A 12 8.952 2.410 0.620 1.00 0.00 C ATOM 200 CH2 TRP A 12 10.126 3.140 0.876 1.00 0.00 C ATOM 0 H TRP A 12 4.116 5.522 2.525 1.00 0.00 H new ATOM 0 HA TRP A 12 3.468 3.272 4.229 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.597 2.535 3.677 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.007 3.349 2.242 1.00 0.00 H new ATOM 0 HD1 TRP A 12 6.929 5.707 4.709 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.396 6.101 3.869 1.00 0.00 H new ATOM 0 HE3 TRP A 12 6.870 2.140 1.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 11.044 4.736 1.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.972 1.603 -0.098 1.00 0.00 H new ATOM 0 HH2 TRP A 12 11.036 2.884 0.353 1.00 0.00 H new ATOM 211 N ASN A 13 4.531 3.441 6.410 1.00 0.00 N ATOM 212 CA ASN A 13 4.767 3.610 7.867 1.00 0.00 C ATOM 213 C ASN A 13 5.267 2.265 8.442 1.00 0.00 C ATOM 214 O ASN A 13 6.436 2.216 8.903 1.00 0.00 O ATOM 215 CB ASN A 13 3.552 4.206 8.645 1.00 0.00 C ATOM 216 CG ASN A 13 2.195 3.471 8.554 1.00 0.00 C ATOM 217 OD1 ASN A 13 1.899 2.573 9.340 1.00 0.00 O ATOM 218 ND2 ASN A 13 1.340 3.851 7.614 1.00 0.00 N ATOM 219 OXT ASN A 13 4.526 1.263 8.430 1.00 0.00 O ATOM 0 H ASN A 13 4.384 2.470 6.133 1.00 0.00 H new ATOM 0 HA ASN A 13 5.539 4.367 8.006 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.828 4.267 9.698 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.402 5.227 8.296 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.429 3.398 7.539 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.593 4.597 6.966 1.00 0.00 H new TER 226 ASN A 13