USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 102 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 SER N :NH3+ -133:sc= 0.091 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -150:sc= -0.982 USER MOD Single : A 6 ASN : amide:sc= -0.361 X(o=-0.36,f=-0.083) USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.155) USER MOD Single : A 10 THR OG1 : rot -167:sc= 0.248 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.625 3.236 3.499 1.00 0.00 N ATOM 2 CA SER A 1 6.413 2.722 4.189 1.00 0.00 C ATOM 3 C SER A 1 5.445 2.082 3.199 1.00 0.00 C ATOM 4 O SER A 1 5.742 1.969 2.010 1.00 0.00 O ATOM 5 CB SER A 1 5.735 3.886 4.914 1.00 0.00 C ATOM 6 OG SER A 1 6.484 4.288 6.047 1.00 0.00 O ATOM 0 H1 SER A 1 8.474 2.934 4.018 1.00 0.00 H new ATOM 0 H2 SER A 1 7.659 2.860 2.530 1.00 0.00 H new ATOM 0 H3 SER A 1 7.591 4.275 3.466 1.00 0.00 H new ATOM 0 HA SER A 1 6.706 1.953 4.904 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.623 4.728 4.231 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.732 3.591 5.223 1.00 0.00 H new ATOM 0 HG SER A 1 6.030 5.034 6.491 1.00 0.00 H new ATOM 14 N TRP A 2 4.286 1.665 3.698 1.00 0.00 N ATOM 15 CA TRP A 2 3.274 1.036 2.857 1.00 0.00 C ATOM 16 C TRP A 2 2.128 2.001 2.577 1.00 0.00 C ATOM 17 O TRP A 2 1.835 2.879 3.389 1.00 0.00 O ATOM 18 CB TRP A 2 2.754 -0.240 3.524 1.00 0.00 C ATOM 19 CG TRP A 2 3.521 -1.455 3.102 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.553 -2.048 3.771 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.333 -2.211 1.901 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.021 -3.125 3.056 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.287 -3.245 1.904 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.450 -2.115 0.823 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.383 -4.172 0.867 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.545 -3.029 -0.200 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.507 -4.047 -0.177 1.00 0.00 C ATOM 0 H TRP A 2 4.024 1.751 4.680 1.00 0.00 H new ATOM 0 HA TRP A 2 3.731 0.770 1.904 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.816 -0.132 4.607 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.701 -0.374 3.276 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.944 -1.719 4.722 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.789 -3.735 3.337 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.704 -1.335 0.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.122 -4.960 0.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.865 -2.961 -1.037 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.558 -4.746 -0.998 1.00 0.00 H new ATOM 38 N THR A 3 1.481 1.842 1.422 1.00 0.00 N ATOM 39 CA THR A 3 0.371 2.720 1.056 1.00 0.00 C ATOM 40 C THR A 3 -0.928 1.935 0.927 1.00 0.00 C ATOM 41 O THR A 3 -1.033 1.016 0.119 1.00 0.00 O ATOM 42 CB THR A 3 0.676 3.440 -0.257 1.00 0.00 C ATOM 43 OG1 THR A 3 1.960 4.038 -0.215 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.325 4.525 -0.591 1.00 0.00 C ATOM 0 H THR A 3 1.703 1.124 0.733 1.00 0.00 H new ATOM 0 HA THR A 3 0.250 3.458 1.849 1.00 0.00 H new ATOM 0 HB THR A 3 0.624 2.670 -1.027 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.967 4.838 -0.781 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.050 4.996 -1.535 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.319 4.088 -0.680 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.328 5.274 0.201 1.00 0.00 H new ATOM 52 N TRP A 4 -1.915 2.310 1.729 1.00 0.00 N ATOM 53 CA TRP A 4 -3.213 1.646 1.715 1.00 0.00 C ATOM 54 C TRP A 4 -4.187 2.402 0.815 1.00 0.00 C ATOM 55 O TRP A 4 -4.444 3.588 1.026 1.00 0.00 O ATOM 56 CB TRP A 4 -3.765 1.571 3.140 1.00 0.00 C ATOM 57 CG TRP A 4 -4.855 0.581 3.333 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.015 0.779 3.999 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.868 -0.760 2.881 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.776 -0.367 3.972 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.083 -1.332 3.286 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.965 -1.519 2.165 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.415 -2.650 2.990 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.284 -2.831 1.867 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.504 -3.385 2.278 1.00 0.00 C ATOM 0 H TRP A 4 -1.842 3.074 2.401 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.091 0.637 1.322 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.948 1.328 3.819 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.133 2.557 3.424 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.302 1.702 4.481 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.699 -0.480 4.391 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.025 -1.096 1.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.354 -3.077 3.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.584 -3.437 1.310 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.730 -4.411 2.029 1.00 0.00 H new ATOM 76 N GLU A 5 -4.718 1.718 -0.194 1.00 0.00 N ATOM 77 CA GLU A 5 -5.652 2.344 -1.124 1.00 0.00 C ATOM 78 C GLU A 5 -6.797 1.404 -1.497 1.00 0.00 C ATOM 79 O GLU A 5 -6.591 0.386 -2.158 1.00 0.00 O ATOM 80 CB GLU A 5 -4.917 2.791 -2.388 1.00 0.00 C ATOM 81 CG GLU A 5 -4.087 1.691 -3.030 1.00 0.00 C ATOM 82 CD GLU A 5 -3.317 2.175 -4.244 1.00 0.00 C ATOM 83 OE1 GLU A 5 -2.085 2.346 -4.135 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.947 2.382 -5.302 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.519 0.737 -0.388 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.081 3.212 -0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.646 3.155 -3.113 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.266 3.630 -2.142 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.387 1.293 -2.295 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.742 0.871 -3.323 1.00 0.00 H new ATOM 91 N ASN A 6 -8.007 1.771 -1.085 1.00 0.00 N ATOM 92 CA ASN A 6 -9.204 0.987 -1.386 1.00 0.00 C ATOM 93 C ASN A 6 -9.008 -0.505 -1.114 1.00 0.00 C ATOM 94 O ASN A 6 -9.386 -1.346 -1.931 1.00 0.00 O ATOM 95 CB ASN A 6 -9.616 1.201 -2.844 1.00 0.00 C ATOM 96 CG ASN A 6 -11.102 1.459 -2.987 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.774 0.845 -3.816 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.623 2.373 -2.177 1.00 0.00 N ATOM 0 H ASN A 6 -8.186 2.613 -0.538 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.995 1.337 -0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.061 2.044 -3.257 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.343 0.323 -3.429 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.618 2.591 -2.227 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.028 2.857 -1.505 1.00 0.00 H new ATOM 105 N GLY A 7 -8.436 -0.834 0.039 1.00 0.00 N ATOM 106 CA GLY A 7 -8.231 -2.227 0.386 1.00 0.00 C ATOM 107 C GLY A 7 -7.000 -2.835 -0.263 1.00 0.00 C ATOM 108 O GLY A 7 -6.885 -4.057 -0.352 1.00 0.00 O ATOM 0 H GLY A 7 -8.112 -0.164 0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.143 -2.315 1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.109 -2.801 0.090 1.00 0.00 H new ATOM 112 N LYS A 8 -6.076 -1.992 -0.721 1.00 0.00 N ATOM 113 CA LYS A 8 -4.860 -2.485 -1.361 1.00 0.00 C ATOM 114 C LYS A 8 -3.619 -1.766 -0.838 1.00 0.00 C ATOM 115 O LYS A 8 -3.633 -0.557 -0.619 1.00 0.00 O ATOM 116 CB LYS A 8 -4.957 -2.314 -2.878 1.00 0.00 C ATOM 117 CG LYS A 8 -3.769 -2.891 -3.632 1.00 0.00 C ATOM 118 CD LYS A 8 -4.010 -4.339 -4.028 1.00 0.00 C ATOM 119 CE LYS A 8 -2.761 -5.184 -3.839 1.00 0.00 C ATOM 120 NZ LYS A 8 -2.732 -5.840 -2.503 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.145 -0.976 -0.662 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.764 -3.543 -1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.869 -2.794 -3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.044 -1.253 -3.111 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.579 -2.295 -4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.876 -2.827 -3.010 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.823 -4.750 -3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.327 -4.384 -5.070 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.716 -5.945 -4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.877 -4.557 -3.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.754 -6.101 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.099 -5.183 -1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.323 -6.695 -2.523 1.00 0.00 H new ATOM 134 N TRP A 9 -2.546 -2.526 -0.644 1.00 0.00 N ATOM 135 CA TRP A 9 -1.289 -1.979 -0.149 1.00 0.00 C ATOM 136 C TRP A 9 -0.322 -1.698 -1.295 1.00 0.00 C ATOM 137 O TRP A 9 -0.249 -2.459 -2.259 1.00 0.00 O ATOM 138 CB TRP A 9 -0.656 -2.965 0.820 1.00 0.00 C ATOM 139 CG TRP A 9 -1.086 -2.776 2.221 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.654 -3.704 3.001 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.967 -1.596 3.000 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.906 -3.188 4.252 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.488 -1.881 4.272 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.468 -0.328 2.740 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.520 -0.931 5.288 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.497 0.614 3.741 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.019 0.312 5.002 1.00 0.00 C ATOM 0 H TRP A 9 -2.523 -3.530 -0.824 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.499 -1.038 0.359 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.903 -3.979 0.507 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.428 -2.870 0.766 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.882 -4.714 2.693 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.331 -3.691 5.031 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.064 -0.085 1.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.923 -1.164 6.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.110 1.604 3.550 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.028 1.074 5.767 1.00 0.00 H new ATOM 158 N THR A 10 0.425 -0.608 -1.176 1.00 0.00 N ATOM 159 CA THR A 10 1.396 -0.232 -2.193 1.00 0.00 C ATOM 160 C THR A 10 2.760 0.020 -1.561 1.00 0.00 C ATOM 161 O THR A 10 2.891 0.839 -0.651 1.00 0.00 O ATOM 162 CB THR A 10 0.927 1.011 -2.954 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.375 1.392 -2.544 1.00 0.00 O ATOM 164 CG2 THR A 10 0.895 0.810 -4.452 1.00 0.00 C ATOM 0 H THR A 10 0.376 0.032 -0.383 1.00 0.00 H new ATOM 0 HA THR A 10 1.486 -1.057 -2.900 1.00 0.00 H new ATOM 0 HB THR A 10 1.655 1.788 -2.719 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.737 2.049 -3.174 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.555 1.726 -4.935 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.895 0.563 -4.807 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.212 -0.004 -4.695 1.00 0.00 H new ATOM 172 N TRP A 11 3.772 -0.691 -2.043 1.00 0.00 N ATOM 173 CA TRP A 11 5.123 -0.545 -1.517 1.00 0.00 C ATOM 174 C TRP A 11 5.905 0.506 -2.297 1.00 0.00 C ATOM 175 O TRP A 11 5.643 0.743 -3.476 1.00 0.00 O ATOM 176 CB TRP A 11 5.858 -1.886 -1.565 1.00 0.00 C ATOM 177 CG TRP A 11 7.268 -1.807 -1.065 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.402 -2.132 -1.752 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.694 -1.372 0.230 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.507 -1.927 -0.962 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.098 -1.461 0.260 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.023 -0.916 1.368 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.843 -1.110 1.384 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.762 -0.568 2.482 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.159 -0.666 2.483 1.00 0.00 C ATOM 0 H TRP A 11 3.683 -1.373 -2.796 1.00 0.00 H new ATOM 0 HA TRP A 11 5.047 -0.216 -0.481 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.309 -2.615 -0.969 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.864 -2.253 -2.591 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.427 -2.497 -2.768 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.474 -2.094 -1.240 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.946 -0.837 1.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.920 -1.186 1.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.254 -0.214 3.367 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.708 -0.385 3.370 1.00 0.00 H new ATOM 196 N LYS A 12 6.870 1.130 -1.629 1.00 0.00 N ATOM 197 CA LYS A 12 7.697 2.155 -2.257 1.00 0.00 C ATOM 198 C LYS A 12 8.721 2.707 -1.271 1.00 0.00 C ATOM 199 O LYS A 12 8.531 3.780 -0.698 1.00 0.00 O ATOM 200 CB LYS A 12 6.824 3.293 -2.792 1.00 0.00 C ATOM 201 CG LYS A 12 5.727 3.724 -1.831 1.00 0.00 C ATOM 202 CD LYS A 12 4.352 3.631 -2.472 1.00 0.00 C ATOM 203 CE LYS A 12 4.112 4.776 -3.443 1.00 0.00 C ATOM 204 NZ LYS A 12 3.355 4.335 -4.647 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.099 0.944 -0.653 1.00 0.00 H new ATOM 0 HA LYS A 12 8.229 1.694 -3.089 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.458 4.151 -3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.369 2.980 -3.732 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.757 3.097 -0.940 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.909 4.748 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.258 2.681 -2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.586 3.643 -1.696 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.561 5.570 -2.939 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.069 5.198 -3.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.212 5.145 -5.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.892 3.595 -5.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.431 3.956 -4.357 1.00 0.00 H new