USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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+ 142:sc= 0.00513 (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= -0.609 USER MOD Single : A 13 ASN : amide:sc= -0.0179 K(o=-0.018,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.504 8.382 5.079 1.00 0.00 N ATOM 2 CA GLU A 1 8.101 7.913 5.232 1.00 0.00 C ATOM 3 C GLU A 1 8.035 6.392 5.313 1.00 0.00 C ATOM 4 O GLU A 1 8.764 5.690 4.612 1.00 0.00 O ATOM 5 CB GLU A 1 7.287 8.415 4.038 1.00 0.00 C ATOM 6 CG GLU A 1 6.610 9.753 4.282 1.00 0.00 C ATOM 7 CD GLU A 1 7.263 10.887 3.516 1.00 0.00 C ATOM 8 OE1 GLU A 1 8.271 11.434 4.011 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.767 11.227 2.422 1.00 0.00 O ATOM 0 H1 GLU A 1 9.530 9.194 4.430 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.877 8.668 6.006 1.00 0.00 H new ATOM 0 H3 GLU A 1 10.087 7.612 4.694 1.00 0.00 H new ATOM 0 HA GLU A 1 7.690 8.309 6.160 1.00 0.00 H new ATOM 0 HB2 GLU A 1 7.944 8.502 3.172 1.00 0.00 H new ATOM 0 HB3 GLU A 1 6.528 7.673 3.789 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.561 9.683 3.995 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.634 9.979 5.348 1.00 0.00 H new ATOM 18 N LEU A 2 7.154 5.888 6.171 1.00 0.00 N ATOM 19 CA LEU A 2 6.991 4.449 6.343 1.00 0.00 C ATOM 20 C LEU A 2 5.795 3.939 5.545 1.00 0.00 C ATOM 21 O LEU A 2 5.131 2.983 5.946 1.00 0.00 O ATOM 22 CB LEU A 2 6.818 4.108 7.826 1.00 0.00 C ATOM 23 CG LEU A 2 7.639 2.914 8.315 1.00 0.00 C ATOM 24 CD1 LEU A 2 9.068 3.338 8.616 1.00 0.00 C ATOM 25 CD2 LEU A 2 6.994 2.295 9.546 1.00 0.00 C ATOM 0 H LEU A 2 6.542 6.455 6.758 1.00 0.00 H new ATOM 0 HA LEU A 2 7.889 3.957 5.969 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.088 4.982 8.418 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.764 3.907 8.017 1.00 0.00 H new ATOM 0 HG LEU A 2 7.663 2.164 7.525 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.638 2.476 8.963 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.527 3.737 7.712 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.064 4.106 9.390 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.590 1.447 9.882 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.941 3.038 10.341 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.988 1.956 9.298 1.00 0.00 H new ATOM 37 N LEU A 3 5.526 4.585 4.415 1.00 0.00 N ATOM 38 CA LEU A 3 4.409 4.199 3.558 1.00 0.00 C ATOM 39 C LEU A 3 4.815 3.111 2.563 1.00 0.00 C ATOM 40 O LEU A 3 4.078 2.818 1.621 1.00 0.00 O ATOM 41 CB LEU A 3 3.875 5.418 2.805 1.00 0.00 C ATOM 42 CG LEU A 3 2.352 5.498 2.698 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.755 6.052 3.983 1.00 0.00 C ATOM 44 CD2 LEU A 3 1.945 6.353 1.508 1.00 0.00 C ATOM 0 H LEU A 3 6.066 5.379 4.071 1.00 0.00 H new ATOM 0 HA LEU A 3 3.624 3.796 4.198 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.237 6.319 3.301 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.295 5.417 1.799 1.00 0.00 H new ATOM 0 HG LEU A 3 1.965 4.491 2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.670 6.102 3.888 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.017 5.400 4.816 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.149 7.052 4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.858 6.399 1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.344 7.360 1.630 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.341 5.914 0.592 1.00 0.00 H new ATOM 56 N GLU A 4 5.987 2.514 2.771 1.00 0.00 N ATOM 57 CA GLU A 4 6.478 1.463 1.886 1.00 0.00 C ATOM 58 C GLU A 4 5.452 0.342 1.739 1.00 0.00 C ATOM 59 O GLU A 4 5.445 -0.379 0.741 1.00 0.00 O ATOM 60 CB GLU A 4 7.796 0.898 2.417 1.00 0.00 C ATOM 61 CG GLU A 4 8.525 0.013 1.419 1.00 0.00 C ATOM 62 CD GLU A 4 9.579 0.766 0.632 1.00 0.00 C ATOM 63 OE1 GLU A 4 9.207 1.676 -0.138 1.00 0.00 O ATOM 64 OE2 GLU A 4 10.777 0.446 0.786 1.00 0.00 O ATOM 0 H GLU A 4 6.613 2.741 3.544 1.00 0.00 H new ATOM 0 HA GLU A 4 6.646 1.903 0.903 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.448 1.724 2.701 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.597 0.324 3.322 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.996 -0.815 1.949 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.802 -0.421 0.728 1.00 0.00 H new ATOM 71 N LEU A 5 4.584 0.201 2.738 1.00 0.00 N ATOM 72 CA LEU A 5 3.553 -0.832 2.716 1.00 0.00 C ATOM 73 C LEU A 5 2.290 -0.348 2.003 1.00 0.00 C ATOM 74 O LEU A 5 1.214 -0.920 2.179 1.00 0.00 O ATOM 75 CB LEU A 5 3.211 -1.268 4.138 1.00 0.00 C ATOM 76 CG LEU A 5 2.882 -0.117 5.080 1.00 0.00 C ATOM 77 CD1 LEU A 5 1.452 -0.225 5.589 1.00 0.00 C ATOM 78 CD2 LEU A 5 3.865 -0.073 6.242 1.00 0.00 C ATOM 0 H LEU A 5 4.574 0.789 3.572 1.00 0.00 H new ATOM 0 HA LEU A 5 3.949 -1.683 2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.361 -1.949 4.103 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.052 -1.829 4.547 1.00 0.00 H new ATOM 0 HG LEU A 5 2.973 0.814 4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.241 0.608 6.260 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.762 -0.196 4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.327 -1.165 6.127 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.611 0.757 6.902 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.813 -1.009 6.799 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.876 0.065 5.858 1.00 0.00 H new ATOM 90 N ASP A 6 2.422 0.705 1.199 1.00 0.00 N ATOM 91 CA ASP A 6 1.285 1.254 0.468 1.00 0.00 C ATOM 92 C ASP A 6 0.941 0.402 -0.754 1.00 0.00 C ATOM 93 O ASP A 6 -0.038 0.671 -1.450 1.00 0.00 O ATOM 94 CB ASP A 6 1.579 2.691 0.032 1.00 0.00 C ATOM 95 CG ASP A 6 2.818 2.792 -0.836 1.00 0.00 C ATOM 96 OD1 ASP A 6 3.001 1.923 -1.714 1.00 0.00 O ATOM 97 OD2 ASP A 6 3.606 3.741 -0.638 1.00 0.00 O ATOM 0 H ASP A 6 3.303 1.193 1.038 1.00 0.00 H new ATOM 0 HA ASP A 6 0.426 1.248 1.139 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.722 3.084 -0.516 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.706 3.317 0.915 1.00 0.00 H new ATOM 102 N LYS A 7 1.748 -0.625 -1.013 1.00 0.00 N ATOM 103 CA LYS A 7 1.518 -1.507 -2.153 1.00 0.00 C ATOM 104 C LYS A 7 0.201 -2.266 -2.012 1.00 0.00 C ATOM 105 O LYS A 7 -0.305 -2.833 -2.980 1.00 0.00 O ATOM 106 CB LYS A 7 2.676 -2.495 -2.303 1.00 0.00 C ATOM 107 CG LYS A 7 3.994 -1.835 -2.675 1.00 0.00 C ATOM 108 CD LYS A 7 5.142 -2.831 -2.647 1.00 0.00 C ATOM 109 CE LYS A 7 6.100 -2.610 -3.807 1.00 0.00 C ATOM 110 NZ LYS A 7 7.185 -3.630 -3.833 1.00 0.00 N ATOM 0 H LYS A 7 2.564 -0.866 -0.450 1.00 0.00 H new ATOM 0 HA LYS A 7 1.458 -0.886 -3.047 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.803 -3.038 -1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.419 -3.230 -3.066 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.915 -1.397 -3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.202 -1.019 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.682 -2.739 -1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.746 -3.846 -2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.547 -2.644 -4.746 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.539 -1.615 -3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.817 -3.445 -4.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.729 -3.581 -2.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.768 -4.578 -3.931 1.00 0.00 H new ATOM 124 N TRP A 8 -0.348 -2.272 -0.805 1.00 0.00 N ATOM 125 CA TRP A 8 -1.607 -2.959 -0.539 1.00 0.00 C ATOM 126 C TRP A 8 -2.804 -2.118 -0.979 1.00 0.00 C ATOM 127 O TRP A 8 -3.945 -2.578 -0.934 1.00 0.00 O ATOM 128 CB TRP A 8 -1.722 -3.293 0.950 1.00 0.00 C ATOM 129 CG TRP A 8 -2.225 -4.680 1.211 1.00 0.00 C ATOM 130 CD1 TRP A 8 -3.391 -5.026 1.833 1.00 0.00 C ATOM 131 CD2 TRP A 8 -1.578 -5.908 0.859 1.00 0.00 C ATOM 132 NE1 TRP A 8 -3.508 -6.394 1.889 1.00 0.00 N ATOM 133 CE2 TRP A 8 -2.407 -6.958 1.298 1.00 0.00 C ATOM 134 CE3 TRP A 8 -0.378 -6.223 0.215 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -2.075 -8.297 1.113 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -0.048 -7.553 0.032 1.00 0.00 C ATOM 137 CH2 TRP A 8 -0.894 -8.576 0.479 1.00 0.00 C ATOM 0 H TRP A 8 0.059 -1.808 0.008 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.612 -3.883 -1.117 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.745 -3.175 1.418 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.392 -2.576 1.425 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.115 -4.326 2.224 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.287 -6.906 2.303 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.280 -5.441 -0.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.726 -9.087 1.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.877 -7.807 -0.464 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.609 -9.606 0.320 1.00 0.00 H new ATOM 148 N ALA A 9 -2.540 -0.886 -1.406 1.00 0.00 N ATOM 149 CA ALA A 9 -3.598 0.011 -1.854 1.00 0.00 C ATOM 150 C ALA A 9 -3.904 -0.191 -3.335 1.00 0.00 C ATOM 151 O ALA A 9 -4.987 0.157 -3.807 1.00 0.00 O ATOM 152 CB ALA A 9 -3.210 1.458 -1.587 1.00 0.00 C ATOM 0 H ALA A 9 -1.602 -0.487 -1.451 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.500 -0.224 -1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.009 2.117 -1.926 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.051 1.601 -0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.292 1.694 -2.125 1.00 0.00 H new ATOM 158 N SER A 10 -2.945 -0.755 -4.065 1.00 0.00 N ATOM 159 CA SER A 10 -3.115 -1.002 -5.493 1.00 0.00 C ATOM 160 C SER A 10 -4.029 -2.201 -5.749 1.00 0.00 C ATOM 161 O SER A 10 -4.359 -2.503 -6.896 1.00 0.00 O ATOM 162 CB SER A 10 -1.756 -1.235 -6.154 1.00 0.00 C ATOM 163 OG SER A 10 -0.854 -1.864 -5.260 1.00 0.00 O ATOM 0 H SER A 10 -2.043 -1.049 -3.691 1.00 0.00 H new ATOM 0 HA SER A 10 -3.584 -0.120 -5.929 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.882 -1.853 -7.043 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.341 -0.283 -6.484 1.00 0.00 H new ATOM 0 HG SER A 10 0.007 -2.003 -5.708 1.00 0.00 H new ATOM 169 N LEU A 11 -4.437 -2.882 -4.680 1.00 0.00 N ATOM 170 CA LEU A 11 -5.312 -4.043 -4.805 1.00 0.00 C ATOM 171 C LEU A 11 -6.766 -3.622 -5.008 1.00 0.00 C ATOM 172 O LEU A 11 -7.643 -4.463 -5.205 1.00 0.00 O ATOM 173 CB LEU A 11 -5.197 -4.934 -3.565 1.00 0.00 C ATOM 174 CG LEU A 11 -3.794 -5.035 -2.966 1.00 0.00 C ATOM 175 CD1 LEU A 11 -3.824 -5.816 -1.662 1.00 0.00 C ATOM 176 CD2 LEU A 11 -2.839 -5.684 -3.957 1.00 0.00 C ATOM 0 H LEU A 11 -4.176 -2.650 -3.722 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.993 -4.606 -5.682 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.875 -4.555 -2.800 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.537 -5.936 -3.824 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.437 -4.028 -2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.816 -5.877 -1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.476 -5.310 -0.950 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.201 -6.821 -1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.845 -5.748 -3.515 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.193 -6.686 -4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.794 -5.084 -4.866 1.00 0.00 H new ATOM 188 N TRP A 12 -7.014 -2.318 -4.959 1.00 0.00 N ATOM 189 CA TRP A 12 -8.361 -1.788 -5.139 1.00 0.00 C ATOM 190 C TRP A 12 -8.368 -0.659 -6.165 1.00 0.00 C ATOM 191 O TRP A 12 -9.171 0.269 -6.076 1.00 0.00 O ATOM 192 CB TRP A 12 -8.918 -1.289 -3.803 1.00 0.00 C ATOM 193 CG TRP A 12 -10.221 -1.926 -3.428 1.00 0.00 C ATOM 194 CD1 TRP A 12 -10.398 -3.024 -2.636 1.00 0.00 C ATOM 195 CD2 TRP A 12 -11.529 -1.504 -3.829 1.00 0.00 C ATOM 196 NE1 TRP A 12 -11.736 -3.311 -2.521 1.00 0.00 N ATOM 197 CE2 TRP A 12 -12.451 -2.393 -3.244 1.00 0.00 C ATOM 198 CE3 TRP A 12 -12.011 -0.462 -4.626 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -13.826 -2.269 -3.431 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -13.375 -0.341 -4.811 1.00 0.00 C ATOM 201 CH2 TRP A 12 -14.269 -1.240 -4.215 1.00 0.00 C ATOM 0 H TRP A 12 -6.300 -1.608 -4.796 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.996 -2.592 -5.509 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.187 -1.483 -3.018 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.051 -0.208 -3.854 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.602 -3.585 -2.168 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.133 -4.082 -1.984 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -11.329 0.236 -5.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.517 -2.961 -2.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -13.758 0.460 -5.425 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -15.330 -1.118 -4.378 1.00 0.00 H new ATOM 212 N ASN A 13 -7.467 -0.745 -7.138 1.00 0.00 N ATOM 213 CA ASN A 13 -7.369 0.269 -8.182 1.00 0.00 C ATOM 214 C ASN A 13 -7.986 -0.229 -9.484 1.00 0.00 C ATOM 215 O ASN A 13 -7.645 -1.353 -9.908 1.00 0.00 O ATOM 216 CB ASN A 13 -5.906 0.654 -8.412 1.00 0.00 C ATOM 217 CG ASN A 13 -5.475 1.826 -7.553 1.00 0.00 C ATOM 218 OD1 ASN A 13 -6.100 2.129 -6.536 1.00 0.00 O ATOM 219 ND2 ASN A 13 -4.400 2.494 -7.959 1.00 0.00 N ATOM 220 OXT ASN A 13 -8.806 0.509 -10.069 1.00 0.00 O ATOM 0 H ASN A 13 -6.794 -1.507 -7.225 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.922 1.149 -7.852 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.269 -0.204 -8.197 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.760 0.904 -9.463 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.063 3.292 -7.421 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.913 2.208 -8.808 1.00 0.00 H new TER 227 ASN A 13