USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 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+ -153:sc= 0 (180deg=-0.705) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.910 -3.180 -2.459 1.00 0.00 N ATOM 2 CA GLU A 1 -6.594 -2.489 -1.190 1.00 0.00 C ATOM 3 C GLU A 1 -5.826 -1.180 -1.510 1.00 0.00 C ATOM 4 O GLU A 1 -4.646 -1.218 -1.861 1.00 0.00 O ATOM 5 CB GLU A 1 -5.805 -3.451 -0.262 1.00 0.00 C ATOM 6 CG GLU A 1 -5.543 -2.913 1.163 1.00 0.00 C ATOM 7 CD GLU A 1 -4.715 -3.875 2.014 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.468 -3.820 1.944 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.308 -4.690 2.754 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.426 -4.060 -2.256 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.499 -2.563 -3.053 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.027 -3.404 -2.961 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.501 -2.210 -0.654 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.354 -4.389 -0.185 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.847 -3.680 -0.730 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.025 -1.956 1.096 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.496 -2.726 1.657 1.00 0.00 H new ATOM 17 N LEU A 2 -6.471 -0.016 -1.324 1.00 0.00 N ATOM 18 CA LEU A 2 -5.786 1.306 -1.427 1.00 0.00 C ATOM 19 C LEU A 2 -4.839 1.566 -0.202 1.00 0.00 C ATOM 20 O LEU A 2 -4.952 0.912 0.839 1.00 0.00 O ATOM 21 CB LEU A 2 -6.894 2.386 -1.632 1.00 0.00 C ATOM 22 CG LEU A 2 -6.456 3.804 -2.103 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.789 3.800 -3.495 1.00 0.00 C ATOM 24 CD2 LEU A 2 -7.658 4.766 -2.105 1.00 0.00 C ATOM 0 H LEU A 2 -7.464 0.048 -1.101 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.112 1.340 -2.283 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.607 1.998 -2.359 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.429 2.498 -0.689 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.707 4.147 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.507 4.817 -3.766 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.899 3.171 -3.470 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.489 3.409 -4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.334 5.752 -2.437 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.425 4.389 -2.782 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.068 4.838 -1.098 1.00 0.00 H new ATOM 36 N LEU A 3 -3.894 2.516 -0.359 1.00 0.00 N ATOM 37 CA LEU A 3 -2.815 2.826 0.629 1.00 0.00 C ATOM 38 C LEU A 3 -1.542 1.990 0.297 1.00 0.00 C ATOM 39 O LEU A 3 -0.602 2.537 -0.288 1.00 0.00 O ATOM 40 CB LEU A 3 -3.147 2.885 2.166 1.00 0.00 C ATOM 41 CG LEU A 3 -4.135 3.943 2.740 1.00 0.00 C ATOM 42 CD1 LEU A 3 -3.675 5.391 2.509 1.00 0.00 C ATOM 43 CD2 LEU A 3 -5.605 3.763 2.317 1.00 0.00 C ATOM 0 H LEU A 3 -3.850 3.106 -1.190 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.640 3.891 0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.533 1.905 2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.201 3.016 2.691 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.107 3.746 3.812 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.408 6.078 2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.710 5.547 2.991 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.581 5.576 1.439 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.212 4.548 2.768 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.681 3.824 1.231 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.963 2.790 2.652 1.00 0.00 H new ATOM 55 N GLU A 4 -1.514 0.691 0.661 1.00 0.00 N ATOM 56 CA GLU A 4 -0.322 -0.190 0.471 1.00 0.00 C ATOM 57 C GLU A 4 -0.263 -0.851 -0.941 1.00 0.00 C ATOM 58 O GLU A 4 0.758 -0.704 -1.618 1.00 0.00 O ATOM 59 CB GLU A 4 -0.215 -1.222 1.628 1.00 0.00 C ATOM 60 CG GLU A 4 0.123 -0.602 3.007 1.00 0.00 C ATOM 61 CD GLU A 4 0.288 -1.634 4.122 1.00 0.00 C ATOM 62 OE1 GLU A 4 1.397 -2.191 4.269 1.00 0.00 O ATOM 63 OE2 GLU A 4 -0.685 -1.878 4.868 1.00 0.00 O ATOM 0 H GLU A 4 -2.307 0.217 1.093 1.00 0.00 H new ATOM 0 HA GLU A 4 0.561 0.447 0.514 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.159 -1.761 1.707 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.551 -1.956 1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.043 -0.024 2.920 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.667 0.096 3.285 1.00 0.00 H new ATOM 70 N LEU A 5 -1.326 -1.541 -1.410 1.00 0.00 N ATOM 71 CA LEU A 5 -1.442 -1.958 -2.840 1.00 0.00 C ATOM 72 C LEU A 5 -1.992 -0.780 -3.715 1.00 0.00 C ATOM 73 O LEU A 5 -2.594 0.174 -3.206 1.00 0.00 O ATOM 74 CB LEU A 5 -2.317 -3.240 -3.019 1.00 0.00 C ATOM 75 CG LEU A 5 -2.072 -4.478 -2.111 1.00 0.00 C ATOM 76 CD1 LEU A 5 -3.084 -5.591 -2.444 1.00 0.00 C ATOM 77 CD2 LEU A 5 -0.636 -5.028 -2.198 1.00 0.00 C ATOM 0 H LEU A 5 -2.116 -1.823 -0.829 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.439 -2.211 -3.182 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.358 -2.943 -2.890 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.205 -3.568 -4.052 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.213 -4.139 -1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.902 -6.452 -1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.097 -5.223 -2.279 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.970 -5.886 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.536 -5.891 -1.539 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.423 -5.328 -3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.069 -4.255 -1.893 1.00 0.00 H new ATOM 89 N ASP A 6 -1.792 -0.863 -5.048 1.00 0.00 N ATOM 90 CA ASP A 6 -2.389 0.076 -6.051 1.00 0.00 C ATOM 91 C ASP A 6 -1.623 1.433 -6.135 1.00 0.00 C ATOM 92 O ASP A 6 -0.873 1.664 -7.087 1.00 0.00 O ATOM 93 CB ASP A 6 -3.944 0.243 -6.006 1.00 0.00 C ATOM 94 CG ASP A 6 -4.782 -1.044 -6.021 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.575 -1.897 -6.912 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.659 -1.199 -5.144 1.00 0.00 O ATOM 0 H ASP A 6 -1.209 -1.585 -5.472 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.235 -0.438 -7.000 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.199 0.803 -5.107 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.244 0.853 -6.858 1.00 0.00 H new ATOM 101 N LYS A 7 -1.798 2.305 -5.121 1.00 0.00 N ATOM 102 CA LYS A 7 -1.014 3.557 -4.945 1.00 0.00 C ATOM 103 C LYS A 7 0.512 3.310 -4.720 1.00 0.00 C ATOM 104 O LYS A 7 1.323 3.822 -5.498 1.00 0.00 O ATOM 105 CB LYS A 7 -1.682 4.344 -3.782 1.00 0.00 C ATOM 106 CG LYS A 7 -1.127 5.764 -3.519 1.00 0.00 C ATOM 107 CD LYS A 7 -1.576 6.382 -2.179 1.00 0.00 C ATOM 108 CE LYS A 7 -3.088 6.650 -2.068 1.00 0.00 C ATOM 109 NZ LYS A 7 -3.416 7.290 -0.782 1.00 0.00 N ATOM 0 H LYS A 7 -2.495 2.163 -4.390 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.038 4.143 -5.864 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.749 4.425 -3.990 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.579 3.760 -2.868 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.038 5.726 -3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.440 6.420 -4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.279 5.715 -1.369 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.043 7.321 -2.031 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.409 7.290 -2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.635 5.712 -2.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.395 7.058 -0.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.768 6.943 -0.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.317 8.321 -0.872 1.00 0.00 H new ATOM 123 N TRP A 8 0.885 2.541 -3.678 1.00 0.00 N ATOM 124 CA TRP A 8 2.305 2.212 -3.373 1.00 0.00 C ATOM 125 C TRP A 8 2.730 0.839 -4.005 1.00 0.00 C ATOM 126 O TRP A 8 3.237 -0.054 -3.322 1.00 0.00 O ATOM 127 CB TRP A 8 2.413 2.325 -1.824 1.00 0.00 C ATOM 128 CG TRP A 8 3.817 2.427 -1.223 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.540 3.627 -1.061 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.527 1.468 -0.520 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.686 3.444 -0.269 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.655 2.098 0.062 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.253 0.101 -0.257 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.511 1.366 0.922 1.00 0.00 C ATOM 135 CZ3 TRP A 8 5.125 -0.605 0.572 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.232 0.019 1.156 1.00 0.00 C ATOM 0 H TRP A 8 0.220 2.129 -3.023 1.00 0.00 H new ATOM 0 HA TRP A 8 3.024 2.893 -3.828 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.847 3.202 -1.510 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.922 1.455 -1.387 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.248 4.573 -1.494 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.381 4.141 0.000 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.389 -0.382 -0.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.362 1.841 1.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.942 -1.652 0.766 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.883 -0.553 1.800 1.00 0.00 H new ATOM 147 N ALA A 9 2.548 0.707 -5.336 1.00 0.00 N ATOM 148 CA ALA A 9 2.974 -0.476 -6.131 1.00 0.00 C ATOM 149 C ALA A 9 4.305 -0.178 -6.878 1.00 0.00 C ATOM 150 O ALA A 9 5.306 -0.850 -6.612 1.00 0.00 O ATOM 151 CB ALA A 9 1.820 -0.897 -7.061 1.00 0.00 C ATOM 0 H ALA A 9 2.096 1.426 -5.901 1.00 0.00 H new ATOM 0 HA ALA A 9 3.187 -1.323 -5.479 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.123 -1.764 -7.648 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.945 -1.152 -6.463 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.574 -0.073 -7.731 1.00 0.00 H new ATOM 157 N SER A 10 4.345 0.860 -7.748 1.00 0.00 N ATOM 158 CA SER A 10 5.618 1.507 -8.159 1.00 0.00 C ATOM 159 C SER A 10 6.185 2.390 -6.995 1.00 0.00 C ATOM 160 O SER A 10 5.457 2.994 -6.199 1.00 0.00 O ATOM 161 CB SER A 10 5.404 2.279 -9.478 1.00 0.00 C ATOM 162 OG SER A 10 6.650 2.720 -10.009 1.00 0.00 O ATOM 0 H SER A 10 3.514 1.267 -8.178 1.00 0.00 H new ATOM 0 HA SER A 10 6.379 0.752 -8.357 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.900 1.639 -10.202 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.754 3.136 -9.303 1.00 0.00 H new ATOM 0 HG SER A 10 6.495 3.206 -10.846 1.00 0.00 H new ATOM 168 N LEU A 11 7.515 2.355 -6.864 1.00 0.00 N ATOM 169 CA LEU A 11 8.200 2.280 -5.540 1.00 0.00 C ATOM 170 C LEU A 11 9.368 3.330 -5.420 1.00 0.00 C ATOM 171 O LEU A 11 9.751 3.906 -6.443 1.00 0.00 O ATOM 172 CB LEU A 11 8.561 0.758 -5.400 1.00 0.00 C ATOM 173 CG LEU A 11 9.597 0.012 -6.296 1.00 0.00 C ATOM 174 CD1 LEU A 11 9.078 -0.362 -7.697 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.981 0.680 -6.375 1.00 0.00 C ATOM 0 H LEU A 11 8.156 2.377 -7.657 1.00 0.00 H new ATOM 0 HA LEU A 11 7.593 2.579 -4.685 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.896 0.620 -4.372 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.623 0.214 -5.506 1.00 0.00 H new ATOM 0 HG LEU A 11 9.739 -0.924 -5.756 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.863 -0.877 -8.251 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.212 -1.017 -7.601 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.790 0.543 -8.232 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.633 0.091 -7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.877 1.685 -6.785 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.414 0.739 -5.377 1.00 0.00 H new ATOM 187 N TRP A 12 10.063 3.749 -4.335 1.00 0.00 N ATOM 188 CA TRP A 12 10.012 3.347 -2.893 1.00 0.00 C ATOM 189 C TRP A 12 9.298 2.052 -2.398 1.00 0.00 C ATOM 190 O TRP A 12 8.071 2.027 -2.265 1.00 0.00 O ATOM 191 CB TRP A 12 9.634 4.594 -2.035 1.00 0.00 C ATOM 192 CG TRP A 12 10.084 4.531 -0.562 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.330 3.989 0.498 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.283 4.928 0.010 1.00 0.00 C ATOM 195 NE1 TRP A 12 10.026 4.028 1.719 1.00 0.00 N ATOM 196 CE2 TRP A 12 11.235 4.615 1.394 1.00 0.00 C ATOM 197 CE3 TRP A 12 12.438 5.534 -0.547 1.00 0.00 C ATOM 198 CZ2 TRP A 12 12.339 4.909 2.228 1.00 0.00 C ATOM 199 CZ3 TRP A 12 13.513 5.820 0.297 1.00 0.00 C ATOM 200 CH2 TRP A 12 13.464 5.513 1.664 1.00 0.00 C ATOM 0 H TRP A 12 10.769 4.474 -4.460 1.00 0.00 H new ATOM 0 HA TRP A 12 11.030 2.985 -2.747 1.00 0.00 H new ATOM 0 HB2 TRP A 12 10.072 5.480 -2.496 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.552 4.722 -2.064 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.333 3.590 0.385 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.712 3.700 2.632 1.00 0.00 H new ATOM 0 HE3 TRP A 12 12.485 5.769 -1.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 12.312 4.671 3.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 14.398 6.286 -0.111 1.00 0.00 H new ATOM 0 HH2 TRP A 12 14.311 5.748 2.291 1.00 0.00 H new ATOM 211 N ASN A 13 10.096 1.007 -2.096 1.00 0.00 N ATOM 212 CA ASN A 13 9.606 -0.264 -1.492 1.00 0.00 C ATOM 213 C ASN A 13 10.146 -0.419 -0.049 1.00 0.00 C ATOM 214 O ASN A 13 11.360 -0.217 0.193 1.00 0.00 O ATOM 215 CB ASN A 13 9.898 -1.504 -2.390 1.00 0.00 C ATOM 216 CG ASN A 13 11.372 -1.868 -2.689 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.802 -1.760 -3.935 1.00 0.00 O flip ATOM 218 ND2 ASN A 13 12.068 -2.448 -1.858 1.00 0.00 N flip ATOM 219 OXT ASN A 13 9.376 -0.877 0.825 1.00 0.00 O ATOM 0 H ASN A 13 11.102 1.014 -2.262 1.00 0.00 H new ATOM 0 HA ASN A 13 8.519 -0.210 -1.430 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.431 -2.370 -1.921 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.395 -1.348 -3.344 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.745 -2.536 -0.895 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.969 -2.841 -2.132 1.00 0.00 H new TER 226 ASN A 13