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 -8.694 -2.996 4.629 1.00 0.00 N ATOM 2 CA GLU A 1 -9.153 -1.653 4.210 1.00 0.00 C ATOM 3 C GLU A 1 -7.889 -0.768 4.000 1.00 0.00 C ATOM 4 O GLU A 1 -7.308 -0.326 4.994 1.00 0.00 O ATOM 5 CB GLU A 1 -10.170 -1.104 5.251 1.00 0.00 C ATOM 6 CG GLU A 1 -10.994 0.135 4.828 1.00 0.00 C ATOM 7 CD GLU A 1 -10.233 1.465 4.805 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.893 1.987 5.890 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.968 1.995 3.702 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.517 -3.613 4.778 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.086 -3.402 3.889 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.155 -2.918 5.515 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.694 -1.669 3.264 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.865 -1.905 5.504 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.625 -0.856 6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.402 -0.046 3.834 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.841 0.234 5.507 1.00 0.00 H new ATOM 17 N LEU A 2 -7.353 -0.422 2.808 1.00 0.00 N ATOM 18 CA LEU A 2 -7.851 -0.781 1.448 1.00 0.00 C ATOM 19 C LEU A 2 -9.060 0.131 1.057 1.00 0.00 C ATOM 20 O LEU A 2 -10.185 -0.157 1.464 1.00 0.00 O ATOM 21 CB LEU A 2 -7.975 -2.306 1.134 1.00 0.00 C ATOM 22 CG LEU A 2 -7.695 -2.747 -0.332 1.00 0.00 C ATOM 23 CD1 LEU A 2 -7.433 -4.265 -0.407 1.00 0.00 C ATOM 24 CD2 LEU A 2 -8.825 -2.371 -1.312 1.00 0.00 C ATOM 0 H LEU A 2 -6.510 0.150 2.760 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.055 -0.547 0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.288 -2.844 1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.983 -2.626 1.398 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.805 -2.199 -0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.240 -4.550 -1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.567 -4.516 0.206 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.306 -4.804 -0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.564 -2.708 -2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.753 -2.850 -0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.958 -1.289 -1.316 1.00 0.00 H new ATOM 36 N LEU A 3 -8.967 1.272 0.341 1.00 0.00 N ATOM 37 CA LEU A 3 -7.845 1.633 -0.567 1.00 0.00 C ATOM 38 C LEU A 3 -6.528 2.104 0.134 1.00 0.00 C ATOM 39 O LEU A 3 -6.493 3.059 0.914 1.00 0.00 O ATOM 40 CB LEU A 3 -8.300 2.628 -1.680 1.00 0.00 C ATOM 41 CG LEU A 3 -8.994 3.975 -1.297 1.00 0.00 C ATOM 42 CD1 LEU A 3 -8.781 5.038 -2.396 1.00 0.00 C ATOM 43 CD2 LEU A 3 -10.512 3.828 -1.050 1.00 0.00 C ATOM 0 H LEU A 3 -9.689 1.992 0.376 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.568 0.689 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.419 2.876 -2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.983 2.088 -2.336 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.525 4.289 -0.364 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.274 5.966 -2.105 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.714 5.219 -2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.205 4.681 -3.335 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.934 4.798 -0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.993 3.455 -1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.681 3.127 -0.233 1.00 0.00 H new ATOM 55 N GLU A 4 -5.455 1.372 -0.207 1.00 0.00 N ATOM 56 CA GLU A 4 -4.045 1.613 0.217 1.00 0.00 C ATOM 57 C GLU A 4 -3.058 0.899 -0.777 1.00 0.00 C ATOM 58 O GLU A 4 -2.055 1.496 -1.175 1.00 0.00 O ATOM 59 CB GLU A 4 -3.748 1.303 1.716 1.00 0.00 C ATOM 60 CG GLU A 4 -3.757 -0.177 2.165 1.00 0.00 C ATOM 61 CD GLU A 4 -3.457 -0.351 3.655 1.00 0.00 C ATOM 62 OE1 GLU A 4 -2.267 -0.461 4.023 1.00 0.00 O ATOM 63 OE2 GLU A 4 -4.409 -0.380 4.467 1.00 0.00 O ATOM 0 H GLU A 4 -5.539 0.556 -0.813 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.878 2.688 0.158 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.770 1.719 1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.480 1.840 2.320 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.731 -0.613 1.943 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.020 -0.732 1.584 1.00 0.00 H new ATOM 70 N LEU A 5 -3.361 -0.356 -1.195 1.00 0.00 N ATOM 71 CA LEU A 5 -2.765 -1.019 -2.390 1.00 0.00 C ATOM 72 C LEU A 5 -3.225 -0.350 -3.731 1.00 0.00 C ATOM 73 O LEU A 5 -4.182 0.432 -3.765 1.00 0.00 O ATOM 74 CB LEU A 5 -3.169 -2.523 -2.260 1.00 0.00 C ATOM 75 CG LEU A 5 -2.646 -3.540 -3.314 1.00 0.00 C ATOM 76 CD1 LEU A 5 -1.106 -3.604 -3.396 1.00 0.00 C ATOM 77 CD2 LEU A 5 -3.223 -4.943 -3.044 1.00 0.00 C ATOM 0 H LEU A 5 -4.035 -0.946 -0.707 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.680 -0.915 -2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.841 -2.868 -1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.258 -2.573 -2.267 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.993 -3.179 -4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.812 -4.333 -4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.715 -2.623 -3.667 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.702 -3.901 -2.428 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.846 -5.641 -3.791 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.921 -5.276 -2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.311 -4.906 -3.098 1.00 0.00 H new ATOM 89 N ASP A 6 -2.481 -0.643 -4.824 1.00 0.00 N ATOM 90 CA ASP A 6 -2.548 0.075 -6.134 1.00 0.00 C ATOM 91 C ASP A 6 -1.522 1.250 -6.107 1.00 0.00 C ATOM 92 O ASP A 6 -0.464 1.167 -6.734 1.00 0.00 O ATOM 93 CB ASP A 6 -3.972 0.419 -6.683 1.00 0.00 C ATOM 94 CG ASP A 6 -4.053 0.667 -8.193 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.675 1.769 -8.647 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.504 -0.238 -8.931 1.00 0.00 O ATOM 0 H ASP A 6 -1.799 -1.402 -4.827 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.251 -0.630 -6.910 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.647 -0.398 -6.430 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.337 1.306 -6.166 1.00 0.00 H new ATOM 101 N LYS A 7 -1.851 2.293 -5.320 1.00 0.00 N ATOM 102 CA LYS A 7 -0.976 3.437 -4.939 1.00 0.00 C ATOM 103 C LYS A 7 0.554 3.168 -4.748 1.00 0.00 C ATOM 104 O LYS A 7 1.325 3.471 -5.660 1.00 0.00 O ATOM 105 CB LYS A 7 -1.613 4.066 -3.664 1.00 0.00 C ATOM 106 CG LYS A 7 -2.992 4.735 -3.826 1.00 0.00 C ATOM 107 CD LYS A 7 -3.356 5.556 -2.577 1.00 0.00 C ATOM 108 CE LYS A 7 -4.657 6.348 -2.753 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.883 7.233 -1.599 1.00 0.00 N ATOM 0 H LYS A 7 -2.781 2.372 -4.908 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.953 4.109 -5.797 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.703 3.284 -2.910 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.920 4.810 -3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.985 5.383 -4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.752 3.973 -3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.455 4.887 -1.722 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.543 6.245 -2.350 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.609 6.939 -3.668 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.496 5.661 -2.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.768 7.762 -1.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.950 6.663 -0.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.091 7.901 -1.513 1.00 0.00 H new ATOM 123 N TRP A 8 0.987 2.624 -3.592 1.00 0.00 N ATOM 124 CA TRP A 8 2.426 2.333 -3.296 1.00 0.00 C ATOM 125 C TRP A 8 2.776 0.806 -3.423 1.00 0.00 C ATOM 126 O TRP A 8 3.646 0.278 -2.729 1.00 0.00 O ATOM 127 CB TRP A 8 2.696 3.095 -1.960 1.00 0.00 C ATOM 128 CG TRP A 8 4.035 3.087 -1.199 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.297 2.542 -1.537 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.225 3.695 0.036 1.00 0.00 C ATOM 131 NE1 TRP A 8 6.249 2.751 -0.517 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.564 3.478 0.443 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.346 4.468 0.845 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.033 4.020 1.667 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.832 4.999 2.040 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.151 4.776 2.447 1.00 0.00 C ATOM 0 H TRP A 8 0.358 2.370 -2.830 1.00 0.00 H new ATOM 0 HA TRP A 8 3.144 2.700 -4.029 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.471 4.142 -2.161 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.947 2.738 -1.254 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.506 2.028 -2.464 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.220 2.438 -0.492 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.324 4.640 0.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.050 3.853 1.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.178 5.593 2.662 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.495 5.195 3.381 1.00 0.00 H new ATOM 147 N ALA A 9 2.178 0.132 -4.425 1.00 0.00 N ATOM 148 CA ALA A 9 2.896 -0.816 -5.319 1.00 0.00 C ATOM 149 C ALA A 9 3.415 -0.183 -6.658 1.00 0.00 C ATOM 150 O ALA A 9 4.316 -0.764 -7.270 1.00 0.00 O ATOM 151 CB ALA A 9 1.934 -1.979 -5.627 1.00 0.00 C ATOM 0 H ALA A 9 1.186 0.225 -4.642 1.00 0.00 H new ATOM 0 HA ALA A 9 3.794 -1.146 -4.796 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.428 -2.696 -6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.650 -2.472 -4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.042 -1.592 -6.119 1.00 0.00 H new ATOM 157 N SER A 10 2.869 0.972 -7.120 1.00 0.00 N ATOM 158 CA SER A 10 3.230 1.615 -8.414 1.00 0.00 C ATOM 159 C SER A 10 4.723 2.033 -8.590 1.00 0.00 C ATOM 160 O SER A 10 5.300 1.714 -9.633 1.00 0.00 O ATOM 161 CB SER A 10 2.281 2.820 -8.642 1.00 0.00 C ATOM 162 OG SER A 10 2.417 3.353 -9.954 1.00 0.00 O ATOM 0 H SER A 10 2.159 1.489 -6.601 1.00 0.00 H new ATOM 0 HA SER A 10 3.102 0.847 -9.177 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.249 2.507 -8.481 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.496 3.597 -7.909 1.00 0.00 H new ATOM 0 HG SER A 10 1.804 4.110 -10.065 1.00 0.00 H new ATOM 168 N LEU A 11 5.329 2.752 -7.616 1.00 0.00 N ATOM 169 CA LEU A 11 6.642 3.430 -7.813 1.00 0.00 C ATOM 170 C LEU A 11 7.844 2.446 -7.998 1.00 0.00 C ATOM 171 O LEU A 11 8.454 2.440 -9.071 1.00 0.00 O ATOM 172 CB LEU A 11 6.980 4.530 -6.748 1.00 0.00 C ATOM 173 CG LEU A 11 5.910 5.478 -6.129 1.00 0.00 C ATOM 174 CD1 LEU A 11 4.932 6.116 -7.135 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.157 4.829 -4.949 1.00 0.00 C ATOM 0 H LEU A 11 4.934 2.880 -6.685 1.00 0.00 H new ATOM 0 HA LEU A 11 6.501 3.952 -8.759 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.455 4.015 -5.913 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.737 5.172 -7.198 1.00 0.00 H new ATOM 0 HG LEU A 11 6.499 6.310 -5.743 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.229 6.757 -6.603 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.490 6.711 -7.858 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.384 5.332 -7.657 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.423 5.532 -4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.648 3.929 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.867 4.567 -4.164 1.00 0.00 H new ATOM 187 N TRP A 12 8.188 1.645 -6.966 1.00 0.00 N ATOM 188 CA TRP A 12 9.466 0.885 -6.917 1.00 0.00 C ATOM 189 C TRP A 12 9.209 -0.609 -7.265 1.00 0.00 C ATOM 190 O TRP A 12 8.548 -1.330 -6.509 1.00 0.00 O ATOM 191 CB TRP A 12 10.086 1.080 -5.502 1.00 0.00 C ATOM 192 CG TRP A 12 11.547 0.633 -5.335 1.00 0.00 C ATOM 193 CD1 TRP A 12 11.994 -0.697 -5.172 1.00 0.00 C ATOM 194 CD2 TRP A 12 12.679 1.422 -5.186 1.00 0.00 C ATOM 195 NE1 TRP A 12 13.379 -0.762 -4.934 1.00 0.00 N ATOM 196 CE2 TRP A 12 13.782 0.564 -4.934 1.00 0.00 C ATOM 197 CE3 TRP A 12 12.854 2.830 -5.188 1.00 0.00 C ATOM 198 CZ2 TRP A 12 15.061 1.112 -4.670 1.00 0.00 C ATOM 199 CZ3 TRP A 12 14.125 3.346 -4.933 1.00 0.00 C ATOM 200 CH2 TRP A 12 15.212 2.499 -4.674 1.00 0.00 C ATOM 0 H TRP A 12 7.596 1.504 -6.147 1.00 0.00 H new ATOM 0 HA TRP A 12 10.177 1.253 -7.657 1.00 0.00 H new ATOM 0 HB2 TRP A 12 10.019 2.136 -5.241 1.00 0.00 H new ATOM 0 HB3 TRP A 12 9.476 0.534 -4.782 1.00 0.00 H new ATOM 0 HD1 TRP A 12 11.349 -1.562 -5.224 1.00 0.00 H new ATOM 0 HE1 TRP A 12 13.954 -1.593 -4.794 1.00 0.00 H new ATOM 0 HE3 TRP A 12 12.021 3.489 -5.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 15.904 0.468 -4.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 14.274 4.416 -4.935 1.00 0.00 H new ATOM 0 HH2 TRP A 12 16.183 2.928 -4.474 1.00 0.00 H new ATOM 211 N ASN A 13 9.768 -1.062 -8.402 1.00 0.00 N ATOM 212 CA ASN A 13 9.753 -2.493 -8.804 1.00 0.00 C ATOM 213 C ASN A 13 10.931 -2.748 -9.772 1.00 0.00 C ATOM 214 O ASN A 13 10.954 -2.185 -10.891 1.00 0.00 O ATOM 215 CB ASN A 13 8.384 -3.016 -9.336 1.00 0.00 C ATOM 216 CG ASN A 13 7.758 -2.304 -10.556 1.00 0.00 C ATOM 217 OD1 ASN A 13 8.032 -2.647 -11.705 1.00 0.00 O ATOM 218 ND2 ASN A 13 6.844 -1.372 -10.332 1.00 0.00 N ATOM 219 OXT ASN A 13 11.843 -3.526 -9.411 1.00 0.00 O ATOM 0 H ASN A 13 10.243 -0.455 -9.070 1.00 0.00 H new ATOM 0 HA ASN A 13 9.890 -3.091 -7.903 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.505 -4.069 -9.590 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.667 -2.966 -8.517 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.361 -0.933 -11.116 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.623 -1.094 -9.376 1.00 0.00 H new TER 226 ASN A 13