USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 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 Set 1.1: A 3 THR OG1 : rot -2:sc= -0.886! USER MOD Set 1.2: A 10 THR OG1 : rot 123:sc= 1.14 USER MOD Single : A 1 SER N :NH3+ -135:sc= 0.0525 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.375 X(o=-0.38,f=-0.084) USER MOD Single : A 8 LYS NZ :NH3+ -125:sc= -0.124 (180deg=-2.09!) USER MOD Single : A 12 LYS NZ :NH3+ -112:sc= -0.235 (180deg=-1.18) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.708 3.101 3.701 1.00 0.00 N ATOM 2 CA SER A 1 6.416 2.728 4.334 1.00 0.00 C ATOM 3 C SER A 1 5.460 2.115 3.316 1.00 0.00 C ATOM 4 O SER A 1 5.754 2.072 2.121 1.00 0.00 O ATOM 5 CB SER A 1 5.796 3.982 4.952 1.00 0.00 C ATOM 6 OG SER A 1 5.015 3.658 6.089 1.00 0.00 O ATOM 0 H1 SER A 1 8.494 2.790 4.307 1.00 0.00 H new ATOM 0 H2 SER A 1 7.784 2.642 2.771 1.00 0.00 H new ATOM 0 H3 SER A 1 7.751 4.133 3.582 1.00 0.00 H new ATOM 0 HA SER A 1 6.598 1.980 5.105 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.584 4.679 5.235 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.175 4.487 4.212 1.00 0.00 H new ATOM 0 HG SER A 1 4.631 4.477 6.466 1.00 0.00 H new ATOM 14 N TRP A 2 4.315 1.642 3.796 1.00 0.00 N ATOM 15 CA TRP A 2 3.316 1.032 2.927 1.00 0.00 C ATOM 16 C TRP A 2 2.187 2.010 2.632 1.00 0.00 C ATOM 17 O TRP A 2 1.935 2.928 3.412 1.00 0.00 O ATOM 18 CB TRP A 2 2.768 -0.245 3.570 1.00 0.00 C ATOM 19 CG TRP A 2 3.543 -1.459 3.161 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.592 -2.027 3.826 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.348 -2.238 1.977 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.063 -3.110 3.124 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.315 -3.260 1.984 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.449 -2.172 0.910 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.408 -4.203 0.963 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.541 -3.101 -0.098 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.516 -4.107 -0.071 1.00 0.00 C ATOM 0 H TRP A 2 4.056 1.669 4.782 1.00 0.00 H new ATOM 0 HA TRP A 2 3.792 0.771 1.982 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.797 -0.145 4.655 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.722 -0.372 3.290 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.992 -1.676 4.766 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.842 -3.706 3.405 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.693 -1.402 0.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.156 -4.981 0.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.849 -3.055 -0.926 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.565 -4.820 -0.881 1.00 0.00 H new ATOM 38 N THR A 3 1.507 1.819 1.502 1.00 0.00 N ATOM 39 CA THR A 3 0.409 2.710 1.132 1.00 0.00 C ATOM 40 C THR A 3 -0.891 1.935 0.968 1.00 0.00 C ATOM 41 O THR A 3 -0.987 1.024 0.146 1.00 0.00 O ATOM 42 CB THR A 3 0.737 3.466 -0.159 1.00 0.00 C ATOM 43 OG1 THR A 3 0.391 2.696 -1.295 1.00 0.00 O ATOM 44 CG2 THR A 3 2.199 3.840 -0.285 1.00 0.00 C ATOM 0 H THR A 3 1.693 1.068 0.837 1.00 0.00 H new ATOM 0 HA THR A 3 0.280 3.432 1.938 1.00 0.00 H new ATOM 0 HB THR A 3 0.149 4.383 -0.109 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.042 1.827 -1.007 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.359 4.373 -1.223 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.484 4.481 0.549 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.808 2.936 -0.273 1.00 0.00 H new ATOM 52 N TRP A 4 -1.887 2.307 1.761 1.00 0.00 N ATOM 53 CA TRP A 4 -3.189 1.655 1.724 1.00 0.00 C ATOM 54 C TRP A 4 -4.137 2.412 0.798 1.00 0.00 C ATOM 55 O TRP A 4 -4.387 3.601 0.992 1.00 0.00 O ATOM 56 CB TRP A 4 -3.769 1.601 3.139 1.00 0.00 C ATOM 57 CG TRP A 4 -4.878 0.630 3.318 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.050 0.853 3.953 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.899 -0.715 2.883 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.826 -0.282 3.922 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.131 -1.265 3.265 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.990 -1.495 2.198 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.474 -2.582 2.978 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.319 -2.806 1.909 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.556 -3.339 2.298 1.00 0.00 C ATOM 0 H TRP A 4 -1.817 3.063 2.443 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.070 0.641 1.341 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.969 1.351 3.836 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.127 2.595 3.408 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.335 1.786 4.417 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.760 -0.377 4.320 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.037 -1.088 1.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.427 -2.992 3.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.614 -3.428 1.377 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.790 -4.366 2.057 1.00 0.00 H new ATOM 76 N GLU A 5 -4.656 1.723 -0.215 1.00 0.00 N ATOM 77 CA GLU A 5 -5.565 2.349 -1.168 1.00 0.00 C ATOM 78 C GLU A 5 -6.713 1.419 -1.555 1.00 0.00 C ATOM 79 O GLU A 5 -6.504 0.385 -2.190 1.00 0.00 O ATOM 80 CB GLU A 5 -4.800 2.776 -2.423 1.00 0.00 C ATOM 81 CG GLU A 5 -3.915 1.681 -2.997 1.00 0.00 C ATOM 82 CD GLU A 5 -3.762 1.785 -4.502 1.00 0.00 C ATOM 83 OE1 GLU A 5 -2.682 2.212 -4.961 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.723 1.438 -5.221 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.464 0.738 -0.396 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.994 3.226 -0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.514 3.091 -3.184 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.184 3.643 -2.185 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.931 1.732 -2.531 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.337 0.708 -2.745 1.00 0.00 H new ATOM 91 N ASN A 6 -7.928 1.811 -1.184 1.00 0.00 N ATOM 92 CA ASN A 6 -9.128 1.040 -1.502 1.00 0.00 C ATOM 93 C ASN A 6 -8.966 -0.448 -1.185 1.00 0.00 C ATOM 94 O ASN A 6 -9.331 -1.303 -1.992 1.00 0.00 O ATOM 95 CB ASN A 6 -9.490 1.222 -2.978 1.00 0.00 C ATOM 96 CG ASN A 6 -10.966 1.500 -3.175 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.621 0.876 -4.010 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.497 2.442 -2.406 1.00 0.00 N ATOM 0 H ASN A 6 -8.109 2.666 -0.658 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.933 1.420 -0.873 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.908 2.045 -3.394 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.214 0.324 -3.531 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.486 2.674 -2.494 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.916 2.934 -1.727 1.00 0.00 H new ATOM 105 N GLY A 7 -8.436 -0.756 -0.006 1.00 0.00 N ATOM 106 CA GLY A 7 -8.265 -2.142 0.382 1.00 0.00 C ATOM 107 C GLY A 7 -7.038 -2.791 -0.232 1.00 0.00 C ATOM 108 O GLY A 7 -6.943 -4.018 -0.276 1.00 0.00 O ATOM 0 H GLY A 7 -8.123 -0.073 0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.194 -2.202 1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.151 -2.706 0.089 1.00 0.00 H new ATOM 112 N LYS A 8 -6.097 -1.981 -0.710 1.00 0.00 N ATOM 113 CA LYS A 8 -4.884 -2.516 -1.321 1.00 0.00 C ATOM 114 C LYS A 8 -3.634 -1.800 -0.814 1.00 0.00 C ATOM 115 O LYS A 8 -3.626 -0.583 -0.643 1.00 0.00 O ATOM 116 CB LYS A 8 -4.965 -2.401 -2.844 1.00 0.00 C ATOM 117 CG LYS A 8 -3.766 -2.995 -3.565 1.00 0.00 C ATOM 118 CD LYS A 8 -4.011 -4.443 -3.956 1.00 0.00 C ATOM 119 CE LYS A 8 -3.286 -5.403 -3.025 1.00 0.00 C ATOM 120 NZ LYS A 8 -4.185 -5.932 -1.962 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.149 -0.963 -0.687 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.809 -3.566 -1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.870 -2.900 -3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.057 -1.350 -3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.550 -2.408 -4.458 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.887 -2.934 -2.923 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.081 -4.651 -3.933 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.676 -4.606 -4.980 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.881 -6.233 -3.604 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.440 -4.893 -2.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.767 -5.743 -1.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.112 -5.465 -2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.304 -6.958 -2.087 1.00 0.00 H new ATOM 134 N TRP A 9 -2.577 -2.573 -0.584 1.00 0.00 N ATOM 135 CA TRP A 9 -1.310 -2.033 -0.104 1.00 0.00 C ATOM 136 C TRP A 9 -0.337 -1.821 -1.259 1.00 0.00 C ATOM 137 O TRP A 9 -0.235 -2.657 -2.156 1.00 0.00 O ATOM 138 CB TRP A 9 -0.693 -3.001 0.897 1.00 0.00 C ATOM 139 CG TRP A 9 -1.124 -2.776 2.292 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.704 -3.681 3.092 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.990 -1.582 3.046 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.952 -3.134 4.331 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.518 -1.832 4.323 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.475 -0.327 2.759 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.538 -0.860 5.318 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.494 0.637 3.738 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.021 0.370 5.005 1.00 0.00 C ATOM 0 H TRP A 9 -2.574 -3.583 -0.724 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.503 -1.072 0.372 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.950 -4.020 0.608 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.393 -2.919 0.845 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.943 -4.695 2.806 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.384 -3.614 5.120 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.066 -0.111 1.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.944 -1.066 6.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.095 1.618 3.525 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.021 1.149 5.753 1.00 0.00 H new ATOM 158 N THR A 10 0.389 -0.711 -1.222 1.00 0.00 N ATOM 159 CA THR A 10 1.367 -0.410 -2.259 1.00 0.00 C ATOM 160 C THR A 10 2.717 -0.085 -1.633 1.00 0.00 C ATOM 161 O THR A 10 2.825 0.807 -0.793 1.00 0.00 O ATOM 162 CB THR A 10 0.892 0.752 -3.133 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.477 1.031 -2.902 1.00 0.00 O ATOM 164 CG2 THR A 10 1.063 0.488 -4.613 1.00 0.00 C ATOM 0 H THR A 10 0.319 -0.006 -0.488 1.00 0.00 H new ATOM 0 HA THR A 10 1.477 -1.290 -2.892 1.00 0.00 H new ATOM 0 HB THR A 10 1.517 1.600 -2.853 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.579 1.967 -2.630 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.708 1.349 -5.180 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.117 0.318 -4.833 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.487 -0.394 -4.894 1.00 0.00 H new ATOM 172 N TRP A 11 3.743 -0.824 -2.040 1.00 0.00 N ATOM 173 CA TRP A 11 5.084 -0.623 -1.510 1.00 0.00 C ATOM 174 C TRP A 11 5.848 0.421 -2.317 1.00 0.00 C ATOM 175 O TRP A 11 5.616 0.588 -3.514 1.00 0.00 O ATOM 176 CB TRP A 11 5.851 -1.946 -1.506 1.00 0.00 C ATOM 177 CG TRP A 11 7.255 -1.818 -1.001 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.402 -2.129 -1.673 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.659 -1.341 0.285 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.495 -1.877 -0.880 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.065 -1.391 0.327 1.00 0.00 C ATOM 182 CE3 TRP A 11 6.968 -0.875 1.406 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.791 -0.993 1.447 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.688 -0.481 2.515 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.087 -0.541 2.530 1.00 0.00 C ATOM 0 H TRP A 11 3.671 -1.567 -2.735 1.00 0.00 H new ATOM 0 HA TRP A 11 4.990 -0.257 -0.487 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.315 -2.666 -0.888 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.872 -2.348 -2.519 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.444 -2.516 -2.680 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.468 -2.027 -1.146 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.889 -0.824 1.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.870 -1.039 1.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.163 -0.120 3.387 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.621 -0.224 3.414 1.00 0.00 H new ATOM 196 N LYS A 12 6.762 1.119 -1.650 1.00 0.00 N ATOM 197 CA LYS A 12 7.566 2.148 -2.302 1.00 0.00 C ATOM 198 C LYS A 12 8.494 2.828 -1.300 1.00 0.00 C ATOM 199 O LYS A 12 8.042 3.531 -0.397 1.00 0.00 O ATOM 200 CB LYS A 12 6.665 3.190 -2.968 1.00 0.00 C ATOM 201 CG LYS A 12 5.515 3.654 -2.090 1.00 0.00 C ATOM 202 CD LYS A 12 4.346 4.157 -2.922 1.00 0.00 C ATOM 203 CE LYS A 12 3.603 3.011 -3.591 1.00 0.00 C ATOM 204 NZ LYS A 12 3.965 2.879 -5.030 1.00 0.00 N1+ ATOM 0 H LYS A 12 6.965 0.991 -0.659 1.00 0.00 H new ATOM 0 HA LYS A 12 8.174 1.665 -3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.268 4.054 -3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.261 2.772 -3.890 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.184 2.831 -1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.859 4.448 -1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.659 4.715 -2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.710 4.849 -3.682 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.830 2.079 -3.073 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.529 3.173 -3.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.145 3.130 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.757 3.517 -5.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.246 1.898 -5.229 1.00 0.00 H new