USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ -139:sc= -0.0612 (180deg=-1.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -78:sc= -0.25 USER MOD Single : A 13 ASN : amide:sc= -0.139 K(o=-0.14,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.095 -6.629 -5.014 1.00 0.00 N ATOM 2 CA GLU A 1 -12.736 -5.711 -3.892 1.00 0.00 C ATOM 3 C GLU A 1 -11.453 -4.945 -4.227 1.00 0.00 C ATOM 4 O GLU A 1 -10.880 -5.110 -5.288 1.00 0.00 O ATOM 5 CB GLU A 1 -12.508 -6.620 -2.680 1.00 0.00 C ATOM 6 CG GLU A 1 -13.796 -7.389 -2.357 1.00 0.00 C ATOM 7 CD GLU A 1 -13.578 -8.304 -1.143 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.440 -8.459 -0.722 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.559 -8.837 -0.651 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.123 -6.602 -5.169 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.606 -6.326 -5.881 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.806 -7.599 -4.775 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.515 -4.972 -3.705 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.698 -7.320 -2.886 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.204 -6.024 -1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.605 -6.688 -2.152 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.099 -7.983 -3.219 1.00 0.00 H new ATOM 17 N LEU A 2 -10.999 -4.111 -3.325 1.00 0.00 N ATOM 18 CA LEU A 2 -9.749 -3.331 -3.577 1.00 0.00 C ATOM 19 C LEU A 2 -8.527 -4.142 -3.137 1.00 0.00 C ATOM 20 O LEU A 2 -8.603 -4.944 -2.222 1.00 0.00 O ATOM 21 CB LEU A 2 -9.891 -2.073 -2.718 1.00 0.00 C ATOM 22 CG LEU A 2 -11.031 -1.206 -3.256 1.00 0.00 C ATOM 23 CD1 LEU A 2 -11.332 -0.084 -2.261 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.619 -0.596 -4.599 1.00 0.00 C ATOM 0 H LEU A 2 -11.442 -3.937 -2.423 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.613 -3.093 -4.632 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.089 -2.349 -1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.958 -1.509 -2.725 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.921 -1.821 -3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.144 0.534 -2.644 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.625 -0.515 -1.304 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.442 0.530 -2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.431 0.022 -4.982 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.729 0.019 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.403 -1.394 -5.310 1.00 0.00 H new ATOM 36 N LEU A 3 -7.403 -3.944 -3.779 1.00 0.00 N ATOM 37 CA LEU A 3 -6.176 -4.697 -3.402 1.00 0.00 C ATOM 38 C LEU A 3 -5.257 -3.814 -2.552 1.00 0.00 C ATOM 39 O LEU A 3 -5.197 -2.613 -2.735 1.00 0.00 O ATOM 40 CB LEU A 3 -5.514 -5.073 -4.729 1.00 0.00 C ATOM 41 CG LEU A 3 -6.444 -6.006 -5.510 1.00 0.00 C ATOM 42 CD1 LEU A 3 -5.866 -6.263 -6.904 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.579 -7.334 -4.760 1.00 0.00 C ATOM 0 H LEU A 3 -7.286 -3.289 -4.552 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.396 -5.581 -2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.306 -4.176 -5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.558 -5.563 -4.546 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.425 -5.540 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.530 -6.927 -7.457 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.771 -5.318 -7.438 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.884 -6.727 -6.811 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.241 -7.999 -5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.597 -7.798 -4.662 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.995 -7.152 -3.769 1.00 0.00 H new ATOM 55 N GLU A 4 -4.572 -4.398 -1.598 1.00 0.00 N ATOM 56 CA GLU A 4 -3.695 -3.595 -0.702 1.00 0.00 C ATOM 57 C GLU A 4 -2.663 -2.761 -1.483 1.00 0.00 C ATOM 58 O GLU A 4 -2.404 -1.625 -1.123 1.00 0.00 O ATOM 59 CB GLU A 4 -3.003 -4.601 0.237 1.00 0.00 C ATOM 60 CG GLU A 4 -2.296 -3.801 1.299 1.00 0.00 C ATOM 61 CD GLU A 4 -1.781 -4.709 2.426 1.00 0.00 C ATOM 62 OE1 GLU A 4 -2.143 -5.877 2.445 1.00 0.00 O ATOM 63 OE2 GLU A 4 -1.034 -4.218 3.255 1.00 0.00 O ATOM 0 H GLU A 4 -4.586 -5.399 -1.404 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.287 -2.869 -0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.733 -5.275 0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.295 -5.219 -0.315 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.461 -3.259 0.855 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.977 -3.056 1.711 1.00 0.00 H new ATOM 70 N LEU A 5 -2.070 -3.282 -2.531 1.00 0.00 N ATOM 71 CA LEU A 5 -1.081 -2.507 -3.286 1.00 0.00 C ATOM 72 C LEU A 5 -1.757 -1.837 -4.482 1.00 0.00 C ATOM 73 O LEU A 5 -2.561 -2.437 -5.168 1.00 0.00 O ATOM 74 CB LEU A 5 -0.043 -3.516 -3.769 1.00 0.00 C ATOM 75 CG LEU A 5 0.384 -4.472 -2.639 1.00 0.00 C ATOM 76 CD1 LEU A 5 1.429 -5.454 -3.167 1.00 0.00 C ATOM 77 CD2 LEU A 5 0.985 -3.663 -1.483 1.00 0.00 C ATOM 0 H LEU A 5 -2.243 -4.223 -2.886 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.626 -1.725 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.453 -4.092 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.831 -2.987 -4.149 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.487 -5.023 -2.284 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.730 -6.130 -2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.004 -6.031 -3.988 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.299 -4.903 -3.523 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.287 -4.340 -0.684 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.855 -3.111 -1.839 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.241 -2.963 -1.104 1.00 0.00 H new ATOM 89 N ASP A 6 -1.443 -0.594 -4.729 1.00 0.00 N ATOM 90 CA ASP A 6 -2.066 0.151 -5.875 1.00 0.00 C ATOM 91 C ASP A 6 -1.378 1.504 -5.944 1.00 0.00 C ATOM 92 O ASP A 6 -0.469 1.714 -6.723 1.00 0.00 O ATOM 93 CB ASP A 6 -3.574 0.198 -5.523 1.00 0.00 C ATOM 94 CG ASP A 6 -4.251 1.506 -5.972 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.071 1.878 -7.120 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.935 2.105 -5.159 1.00 0.00 O ATOM 0 H ASP A 6 -0.774 -0.052 -4.182 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.955 -0.294 -6.864 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.078 -0.647 -5.992 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.695 0.083 -4.446 1.00 0.00 H new ATOM 101 N LYS A 7 -1.738 2.375 -5.062 1.00 0.00 N ATOM 102 CA LYS A 7 -1.058 3.682 -4.954 1.00 0.00 C ATOM 103 C LYS A 7 0.426 3.396 -4.697 1.00 0.00 C ATOM 104 O LYS A 7 1.315 4.094 -5.142 1.00 0.00 O ATOM 105 CB LYS A 7 -1.726 4.316 -3.698 1.00 0.00 C ATOM 106 CG LYS A 7 -0.756 5.214 -2.959 1.00 0.00 C ATOM 107 CD LYS A 7 -0.292 6.359 -3.861 1.00 0.00 C ATOM 108 CE LYS A 7 0.641 7.285 -3.079 1.00 0.00 C ATOM 109 NZ LYS A 7 1.061 8.323 -4.063 1.00 0.00 N ATOM 0 H LYS A 7 -2.495 2.234 -4.393 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.135 4.327 -5.829 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.601 4.891 -3.999 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.076 3.528 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.233 5.617 -2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.105 4.634 -2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.224 5.961 -4.735 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.153 6.919 -4.227 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.130 7.732 -2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.500 6.741 -2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.704 8.998 -3.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.550 7.868 -4.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.222 8.828 -4.414 1.00 0.00 H new ATOM 123 N TRP A 8 0.652 2.377 -3.926 1.00 0.00 N ATOM 124 CA TRP A 8 2.026 2.012 -3.541 1.00 0.00 C ATOM 125 C TRP A 8 2.709 1.172 -4.602 1.00 0.00 C ATOM 126 O TRP A 8 3.904 1.279 -4.806 1.00 0.00 O ATOM 127 CB TRP A 8 1.867 1.244 -2.212 1.00 0.00 C ATOM 128 CG TRP A 8 2.751 1.854 -1.236 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.364 2.634 -0.229 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.171 1.765 -1.205 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.499 3.024 0.474 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.650 2.501 -0.108 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.069 1.095 -2.035 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.016 2.573 0.168 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.447 1.160 -1.772 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.920 1.898 -0.668 1.00 0.00 C ATOM 0 H TRP A 8 -0.075 1.773 -3.542 1.00 0.00 H new ATOM 0 HA TRP A 8 2.664 2.889 -3.432 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.833 1.285 -1.869 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.116 0.192 -2.347 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.347 2.915 0.002 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.489 3.615 1.305 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.705 0.527 -2.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.374 3.141 1.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.144 0.645 -2.416 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.980 1.944 -0.465 1.00 0.00 H new ATOM 147 N ALA A 9 1.980 0.343 -5.274 1.00 0.00 N ATOM 148 CA ALA A 9 2.628 -0.504 -6.323 1.00 0.00 C ATOM 149 C ALA A 9 3.051 0.326 -7.525 1.00 0.00 C ATOM 150 O ALA A 9 4.216 0.384 -7.873 1.00 0.00 O ATOM 151 CB ALA A 9 1.585 -1.538 -6.655 1.00 0.00 C ATOM 0 H ALA A 9 0.976 0.208 -5.154 1.00 0.00 H new ATOM 0 HA ALA A 9 3.554 -0.969 -5.985 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.970 -2.211 -7.421 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.341 -2.110 -5.759 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.687 -1.043 -7.025 1.00 0.00 H new ATOM 157 N SER A 10 2.126 0.982 -8.131 1.00 0.00 N ATOM 158 CA SER A 10 2.447 1.846 -9.295 1.00 0.00 C ATOM 159 C SER A 10 3.045 3.154 -8.780 1.00 0.00 C ATOM 160 O SER A 10 2.477 4.221 -8.929 1.00 0.00 O ATOM 161 CB SER A 10 1.115 2.098 -9.985 1.00 0.00 C ATOM 162 OG SER A 10 0.136 2.445 -9.013 1.00 0.00 O ATOM 0 H SER A 10 1.140 0.962 -7.871 1.00 0.00 H new ATOM 0 HA SER A 10 3.165 1.395 -9.980 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.218 2.900 -10.716 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.802 1.208 -10.531 1.00 0.00 H new ATOM 0 HG SER A 10 -0.171 1.635 -8.555 1.00 0.00 H new ATOM 168 N LEU A 11 4.191 3.063 -8.169 1.00 0.00 N ATOM 169 CA LEU A 11 4.863 4.285 -7.622 1.00 0.00 C ATOM 170 C LEU A 11 6.241 4.450 -8.241 1.00 0.00 C ATOM 171 O LEU A 11 6.738 5.549 -8.400 1.00 0.00 O ATOM 172 CB LEU A 11 5.006 4.071 -6.091 1.00 0.00 C ATOM 173 CG LEU A 11 4.224 5.152 -5.343 1.00 0.00 C ATOM 174 CD1 LEU A 11 4.251 4.861 -3.839 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.858 6.519 -5.611 1.00 0.00 C ATOM 0 H LEU A 11 4.699 2.191 -8.021 1.00 0.00 H new ATOM 0 HA LEU A 11 4.281 5.179 -7.848 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.634 3.084 -5.816 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.057 4.106 -5.806 1.00 0.00 H new ATOM 0 HG LEU A 11 3.191 5.156 -5.691 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.693 5.633 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.796 3.889 -3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.283 4.854 -3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.301 7.289 -5.078 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.892 6.515 -5.266 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.834 6.728 -6.680 1.00 0.00 H new ATOM 187 N TRP A 12 6.870 3.358 -8.546 1.00 0.00 N ATOM 188 CA TRP A 12 8.246 3.406 -9.103 1.00 0.00 C ATOM 189 C TRP A 12 8.276 2.924 -10.562 1.00 0.00 C ATOM 190 O TRP A 12 9.331 2.832 -11.161 1.00 0.00 O ATOM 191 CB TRP A 12 9.065 2.462 -8.197 1.00 0.00 C ATOM 192 CG TRP A 12 8.722 2.684 -6.724 1.00 0.00 C ATOM 193 CD1 TRP A 12 8.510 1.713 -5.790 1.00 0.00 C ATOM 194 CD2 TRP A 12 8.525 3.950 -6.019 1.00 0.00 C ATOM 195 NE1 TRP A 12 8.242 2.309 -4.572 1.00 0.00 N ATOM 196 CE2 TRP A 12 8.238 3.681 -4.661 1.00 0.00 C ATOM 197 CE3 TRP A 12 8.582 5.292 -6.422 1.00 0.00 C ATOM 198 CZ2 TRP A 12 8.018 4.705 -3.739 1.00 0.00 C ATOM 199 CZ3 TRP A 12 8.359 6.328 -5.500 1.00 0.00 C ATOM 200 CH2 TRP A 12 8.080 6.036 -4.161 1.00 0.00 C ATOM 0 H TRP A 12 6.486 2.420 -8.432 1.00 0.00 H new ATOM 0 HA TRP A 12 8.645 4.420 -9.116 1.00 0.00 H new ATOM 0 HB2 TRP A 12 8.864 1.426 -8.469 1.00 0.00 H new ATOM 0 HB3 TRP A 12 10.130 2.632 -8.356 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.546 0.649 -5.973 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.068 1.792 -3.710 1.00 0.00 H new ATOM 0 HE3 TRP A 12 8.800 5.532 -7.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.801 4.471 -2.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.403 7.356 -5.827 1.00 0.00 H new ATOM 0 HH2 TRP A 12 7.913 6.836 -3.455 1.00 0.00 H new ATOM 211 N ASN A 13 7.136 2.624 -11.143 1.00 0.00 N ATOM 212 CA ASN A 13 7.120 2.158 -12.565 1.00 0.00 C ATOM 213 C ASN A 13 6.341 3.148 -13.436 1.00 0.00 C ATOM 214 O ASN A 13 6.948 3.737 -14.315 1.00 0.00 O ATOM 215 CB ASN A 13 6.421 0.797 -12.543 1.00 0.00 C ATOM 216 CG ASN A 13 6.747 0.034 -13.830 1.00 0.00 C ATOM 217 OD1 ASN A 13 7.745 0.298 -14.472 1.00 0.00 O ATOM 218 ND2 ASN A 13 5.944 -0.909 -14.237 1.00 0.00 N ATOM 219 OXT ASN A 13 5.153 3.297 -13.209 1.00 0.00 O ATOM 0 H ASN A 13 6.222 2.682 -10.695 1.00 0.00 H new ATOM 0 HA ASN A 13 8.125 2.086 -12.982 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.746 0.223 -11.675 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.343 0.931 -12.450 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.154 -1.423 -15.092 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.106 -1.132 -13.700 1.00 0.00 H new TER 226 ASN A 13