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+ -130:sc= 0.0356 (180deg=-0.683) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 63:sc= 0.291 USER MOD Single : A 13 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.97!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.505 -5.238 -11.902 1.00 0.00 N ATOM 2 CA GLU A 1 -2.777 -4.193 -12.932 1.00 0.00 C ATOM 3 C GLU A 1 -1.773 -3.046 -12.803 1.00 0.00 C ATOM 4 O GLU A 1 -0.795 -3.145 -12.086 1.00 0.00 O ATOM 5 CB GLU A 1 -4.194 -3.702 -12.639 1.00 0.00 C ATOM 6 CG GLU A 1 -5.201 -4.800 -12.990 1.00 0.00 C ATOM 7 CD GLU A 1 -6.618 -4.306 -12.696 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.045 -4.437 -11.560 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.253 -3.804 -13.609 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.463 -6.172 -12.358 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.596 -5.039 -11.437 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.265 -5.232 -11.193 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.684 -4.582 -13.946 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.286 -3.433 -11.587 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.405 -2.803 -13.218 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.109 -5.069 -14.042 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.991 -5.699 -12.411 1.00 0.00 H new ATOM 17 N LEU A 2 -2.010 -1.961 -13.494 1.00 0.00 N ATOM 18 CA LEU A 2 -1.073 -0.796 -13.414 1.00 0.00 C ATOM 19 C LEU A 2 -1.833 0.471 -13.010 1.00 0.00 C ATOM 20 O LEU A 2 -2.883 0.773 -13.543 1.00 0.00 O ATOM 21 CB LEU A 2 -0.480 -0.651 -14.823 1.00 0.00 C ATOM 22 CG LEU A 2 0.503 0.524 -14.852 1.00 0.00 C ATOM 23 CD1 LEU A 2 1.758 0.176 -14.042 1.00 0.00 C ATOM 24 CD2 LEU A 2 0.897 0.823 -16.302 1.00 0.00 C ATOM 0 H LEU A 2 -2.812 -1.830 -14.111 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.295 -0.948 -12.666 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.030 -1.571 -15.110 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.277 -0.489 -15.548 1.00 0.00 H new ATOM 0 HG LEU A 2 0.027 1.401 -14.413 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.452 1.016 -14.067 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.478 -0.033 -13.009 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.237 -0.703 -14.473 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.596 1.659 -16.324 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.369 -0.057 -16.740 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.006 1.080 -16.875 1.00 0.00 H new ATOM 36 N LEU A 3 -1.301 1.219 -12.071 1.00 0.00 N ATOM 37 CA LEU A 3 -1.972 2.485 -11.617 1.00 0.00 C ATOM 38 C LEU A 3 -3.444 2.241 -11.275 1.00 0.00 C ATOM 39 O LEU A 3 -4.307 3.059 -11.541 1.00 0.00 O ATOM 40 CB LEU A 3 -1.870 3.431 -12.803 1.00 0.00 C ATOM 41 CG LEU A 3 -0.752 4.449 -12.573 1.00 0.00 C ATOM 42 CD1 LEU A 3 -0.325 5.046 -13.914 1.00 0.00 C ATOM 43 CD2 LEU A 3 -1.258 5.565 -11.657 1.00 0.00 C ATOM 0 H LEU A 3 -0.424 1.007 -11.595 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.502 2.883 -10.717 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.674 2.864 -13.713 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.819 3.948 -12.947 1.00 0.00 H new ATOM 0 HG LEU A 3 0.100 3.954 -12.106 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.472 5.772 -13.752 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.035 4.252 -14.568 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.177 5.541 -14.380 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.461 6.290 -11.493 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.110 6.060 -12.123 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.564 5.140 -10.701 1.00 0.00 H new ATOM 55 N GLU A 4 -3.720 1.129 -10.686 1.00 0.00 N ATOM 56 CA GLU A 4 -5.111 0.790 -10.303 1.00 0.00 C ATOM 57 C GLU A 4 -5.136 0.118 -8.938 1.00 0.00 C ATOM 58 O GLU A 4 -4.540 -0.917 -8.714 1.00 0.00 O ATOM 59 CB GLU A 4 -5.607 -0.160 -11.385 1.00 0.00 C ATOM 60 CG GLU A 4 -6.023 0.653 -12.607 1.00 0.00 C ATOM 61 CD GLU A 4 -6.045 -0.246 -13.844 1.00 0.00 C ATOM 62 OE1 GLU A 4 -7.008 -0.978 -14.002 1.00 0.00 O ATOM 63 OE2 GLU A 4 -5.100 -0.187 -14.612 1.00 0.00 O ATOM 0 H GLU A 4 -3.027 0.420 -10.446 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.742 1.675 -10.227 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.823 -0.868 -11.653 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.450 -0.743 -11.016 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.009 1.090 -12.446 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.329 1.479 -12.759 1.00 0.00 H new ATOM 70 N LEU A 5 -5.863 0.708 -8.033 1.00 0.00 N ATOM 71 CA LEU A 5 -6.025 0.172 -6.652 1.00 0.00 C ATOM 72 C LEU A 5 -4.676 -0.233 -6.052 1.00 0.00 C ATOM 73 O LEU A 5 -4.571 -1.108 -5.216 1.00 0.00 O ATOM 74 CB LEU A 5 -6.909 -1.021 -6.879 1.00 0.00 C ATOM 75 CG LEU A 5 -7.874 -1.254 -5.705 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.688 -2.523 -5.963 1.00 0.00 C ATOM 77 CD2 LEU A 5 -7.105 -1.411 -4.390 1.00 0.00 C ATOM 0 H LEU A 5 -6.372 1.576 -8.201 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.438 0.892 -5.946 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.481 -0.879 -7.796 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.292 -1.908 -7.022 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.535 -0.391 -5.624 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.373 -2.691 -5.132 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.257 -2.409 -6.885 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.014 -3.375 -6.055 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.809 -1.575 -3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.430 -2.263 -4.463 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.528 -0.507 -4.196 1.00 0.00 H new ATOM 89 N ASP A 6 -3.656 0.415 -6.491 1.00 0.00 N ATOM 90 CA ASP A 6 -2.297 0.139 -5.996 1.00 0.00 C ATOM 91 C ASP A 6 -1.506 1.447 -6.045 1.00 0.00 C ATOM 92 O ASP A 6 -0.792 1.750 -6.984 1.00 0.00 O ATOM 93 CB ASP A 6 -1.716 -0.851 -6.968 1.00 0.00 C ATOM 94 CG ASP A 6 -1.170 -2.086 -6.238 1.00 0.00 C ATOM 95 OD1 ASP A 6 -1.645 -2.372 -5.150 1.00 0.00 O ATOM 96 OD2 ASP A 6 -0.299 -2.735 -6.791 1.00 0.00 O ATOM 0 H ASP A 6 -3.707 1.150 -7.196 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.277 -0.247 -4.977 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.481 -1.156 -7.683 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.916 -0.379 -7.539 1.00 0.00 H new ATOM 101 N LYS A 7 -1.664 2.207 -5.046 1.00 0.00 N ATOM 102 CA LYS A 7 -0.988 3.516 -4.936 1.00 0.00 C ATOM 103 C LYS A 7 0.502 3.351 -4.758 1.00 0.00 C ATOM 104 O LYS A 7 1.323 4.042 -5.327 1.00 0.00 O ATOM 105 CB LYS A 7 -1.482 4.047 -3.595 1.00 0.00 C ATOM 106 CG LYS A 7 -2.990 4.216 -3.558 1.00 0.00 C ATOM 107 CD LYS A 7 -3.349 5.543 -2.884 1.00 0.00 C ATOM 108 CE LYS A 7 -4.858 5.595 -2.625 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.417 6.371 -3.765 1.00 0.00 N ATOM 0 H LYS A 7 -2.261 1.978 -4.251 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.183 4.132 -5.814 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.176 3.364 -2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.007 5.006 -3.390 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.392 4.192 -4.571 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.444 3.387 -3.015 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.805 5.645 -1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.049 6.377 -3.518 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.286 4.593 -2.582 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.079 6.078 -1.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.449 6.450 -3.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.996 7.322 -3.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.197 5.884 -4.657 1.00 0.00 H new ATOM 123 N TRP A 8 0.804 2.469 -3.876 1.00 0.00 N ATOM 124 CA TRP A 8 2.187 2.189 -3.437 1.00 0.00 C ATOM 125 C TRP A 8 2.598 0.970 -4.174 1.00 0.00 C ATOM 126 O TRP A 8 2.784 -0.117 -3.659 1.00 0.00 O ATOM 127 CB TRP A 8 1.999 2.006 -1.957 1.00 0.00 C ATOM 128 CG TRP A 8 1.127 3.155 -1.452 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.133 3.077 -0.541 1.00 0.00 C ATOM 130 CD2 TRP A 8 1.100 4.530 -1.941 1.00 0.00 C ATOM 131 NE1 TRP A 8 -0.403 4.338 -0.343 1.00 0.00 N ATOM 132 CE2 TRP A 8 0.158 5.266 -1.190 1.00 0.00 C ATOM 133 CE3 TRP A 8 1.834 5.204 -2.923 1.00 0.00 C ATOM 134 CZ2 TRP A 8 -0.046 6.630 -1.404 1.00 0.00 C ATOM 135 CZ3 TRP A 8 1.626 6.574 -3.155 1.00 0.00 C ATOM 136 CH2 TRP A 8 0.695 7.288 -2.388 1.00 0.00 C ATOM 0 H TRP A 8 0.105 1.891 -3.409 1.00 0.00 H new ATOM 0 HA TRP A 8 2.960 2.934 -3.625 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.526 1.047 -1.748 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.962 2.004 -1.447 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.192 2.174 -0.046 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.124 4.553 0.345 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.566 4.667 -3.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.770 7.172 -0.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.186 7.079 -3.928 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.551 8.345 -2.558 1.00 0.00 H new ATOM 147 N ALA A 9 2.593 1.180 -5.426 1.00 0.00 N ATOM 148 CA ALA A 9 2.826 0.103 -6.393 1.00 0.00 C ATOM 149 C ALA A 9 3.446 0.625 -7.696 1.00 0.00 C ATOM 150 O ALA A 9 4.634 0.488 -7.921 1.00 0.00 O ATOM 151 CB ALA A 9 1.393 -0.382 -6.582 1.00 0.00 C ATOM 0 H ALA A 9 2.430 2.094 -5.848 1.00 0.00 H new ATOM 0 HA ALA A 9 3.531 -0.665 -6.075 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.379 -1.208 -7.293 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.994 -0.720 -5.626 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.780 0.435 -6.963 1.00 0.00 H new ATOM 157 N SER A 10 2.653 1.202 -8.553 1.00 0.00 N ATOM 158 CA SER A 10 3.179 1.719 -9.847 1.00 0.00 C ATOM 159 C SER A 10 3.719 3.144 -9.686 1.00 0.00 C ATOM 160 O SER A 10 3.252 4.075 -10.318 1.00 0.00 O ATOM 161 CB SER A 10 1.984 1.710 -10.799 1.00 0.00 C ATOM 162 OG SER A 10 0.782 1.962 -10.078 1.00 0.00 O ATOM 0 H SER A 10 1.652 1.339 -8.411 1.00 0.00 H new ATOM 0 HA SER A 10 4.004 1.111 -10.217 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.119 2.467 -11.572 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.919 0.746 -11.304 1.00 0.00 H new ATOM 0 HG SER A 10 0.823 2.854 -9.675 1.00 0.00 H new ATOM 168 N LEU A 11 4.711 3.313 -8.858 1.00 0.00 N ATOM 169 CA LEU A 11 5.310 4.664 -8.658 1.00 0.00 C ATOM 170 C LEU A 11 6.830 4.567 -8.611 1.00 0.00 C ATOM 171 O LEU A 11 7.535 5.451 -9.062 1.00 0.00 O ATOM 172 CB LEU A 11 4.780 5.184 -7.304 1.00 0.00 C ATOM 173 CG LEU A 11 3.892 6.411 -7.528 1.00 0.00 C ATOM 174 CD1 LEU A 11 3.285 6.854 -6.195 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.732 7.553 -8.106 1.00 0.00 C ATOM 0 H LEU A 11 5.137 2.568 -8.306 1.00 0.00 H new ATOM 0 HA LEU A 11 5.043 5.333 -9.476 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.213 4.401 -6.801 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.614 5.442 -6.652 1.00 0.00 H new ATOM 0 HG LEU A 11 3.094 6.156 -8.225 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.653 7.728 -6.355 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.685 6.043 -5.781 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.084 7.107 -5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.099 8.426 -8.265 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.531 7.806 -7.409 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.165 7.241 -9.056 1.00 0.00 H new ATOM 187 N TRP A 12 7.330 3.516 -8.034 1.00 0.00 N ATOM 188 CA TRP A 12 8.802 3.352 -7.894 1.00 0.00 C ATOM 189 C TRP A 12 9.309 2.181 -8.750 1.00 0.00 C ATOM 190 O TRP A 12 10.440 1.756 -8.611 1.00 0.00 O ATOM 191 CB TRP A 12 9.024 3.062 -6.394 1.00 0.00 C ATOM 192 CG TRP A 12 8.155 3.968 -5.524 1.00 0.00 C ATOM 193 CD1 TRP A 12 7.437 3.587 -4.428 1.00 0.00 C ATOM 194 CD2 TRP A 12 7.890 5.396 -5.687 1.00 0.00 C ATOM 195 NE1 TRP A 12 6.791 4.692 -3.907 1.00 0.00 N ATOM 196 CE2 TRP A 12 7.036 5.826 -4.646 1.00 0.00 C ATOM 197 CE3 TRP A 12 8.314 6.351 -6.622 1.00 0.00 C ATOM 198 CZ2 TRP A 12 6.621 7.154 -4.536 1.00 0.00 C ATOM 199 CZ3 TRP A 12 7.898 7.689 -6.521 1.00 0.00 C ATOM 200 CH2 TRP A 12 7.055 8.090 -5.477 1.00 0.00 C ATOM 0 H TRP A 12 6.775 2.752 -7.648 1.00 0.00 H new ATOM 0 HA TRP A 12 9.344 4.235 -8.231 1.00 0.00 H new ATOM 0 HB2 TRP A 12 8.791 2.018 -6.184 1.00 0.00 H new ATOM 0 HB3 TRP A 12 10.074 3.211 -6.143 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.382 2.584 -4.032 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.203 4.669 -3.074 1.00 0.00 H new ATOM 0 HE3 TRP A 12 8.968 6.055 -7.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.969 7.455 -3.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.230 8.412 -7.252 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.741 9.121 -5.400 1.00 0.00 H new ATOM 211 N ASN A 13 8.488 1.657 -9.631 1.00 0.00 N ATOM 212 CA ASN A 13 8.933 0.517 -10.488 1.00 0.00 C ATOM 213 C ASN A 13 9.137 0.990 -11.931 1.00 0.00 C ATOM 214 O ASN A 13 9.920 0.369 -12.631 1.00 0.00 O ATOM 215 CB ASN A 13 7.795 -0.503 -10.416 1.00 0.00 C ATOM 216 CG ASN A 13 7.634 -0.992 -8.975 1.00 0.00 C ATOM 217 OD1 ASN A 13 6.540 -1.024 -8.452 1.00 0.00 O ATOM 218 ND2 ASN A 13 8.688 -1.379 -8.309 1.00 0.00 N ATOM 219 OXT ASN A 13 8.510 1.966 -12.308 1.00 0.00 O ATOM 0 H ASN A 13 7.531 1.971 -9.791 1.00 0.00 H new ATOM 0 HA ASN A 13 9.880 0.095 -10.153 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.866 -0.051 -10.763 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.006 -1.345 -11.075 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.592 -1.708 -7.348 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.608 -1.352 -8.749 1.00 0.00 H new TER 226 ASN A 13