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 Single : A 1 SER N :NH3+ -114:sc= 0.0696 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 78:sc= 1.2 USER MOD Single : A 6 ASN : amide:sc= -0.398 X(o=-0.4,f=-0.051) USER MOD Single : A 8 LYS NZ :NH3+ -134:sc= -0.361! (180deg=-3.24!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.178) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.760 2.931 3.779 1.00 0.00 N ATOM 2 CA SER A 1 6.446 2.588 4.385 1.00 0.00 C ATOM 3 C SER A 1 5.517 1.946 3.360 1.00 0.00 C ATOM 4 O SER A 1 5.893 1.749 2.204 1.00 0.00 O ATOM 5 CB SER A 1 5.817 3.868 4.939 1.00 0.00 C ATOM 6 OG SER A 1 6.239 4.109 6.270 1.00 0.00 O ATOM 0 H1 SER A 1 8.504 2.347 4.210 1.00 0.00 H new ATOM 0 H2 SER A 1 7.728 2.751 2.755 1.00 0.00 H new ATOM 0 H3 SER A 1 7.968 3.936 3.947 1.00 0.00 H new ATOM 0 HA SER A 1 6.599 1.866 5.187 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.091 4.714 4.309 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.731 3.786 4.908 1.00 0.00 H new ATOM 0 HG SER A 1 5.825 4.933 6.600 1.00 0.00 H new ATOM 14 N TRP A 2 4.302 1.621 3.790 1.00 0.00 N ATOM 15 CA TRP A 2 3.320 1.001 2.909 1.00 0.00 C ATOM 16 C TRP A 2 2.201 1.978 2.571 1.00 0.00 C ATOM 17 O TRP A 2 1.926 2.904 3.336 1.00 0.00 O ATOM 18 CB TRP A 2 2.753 -0.264 3.558 1.00 0.00 C ATOM 19 CG TRP A 2 3.513 -1.492 3.163 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.552 -2.067 3.835 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.310 -2.281 1.985 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.010 -3.164 3.145 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.263 -3.315 2.005 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.414 -2.213 0.915 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.347 -4.269 0.993 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.497 -3.155 -0.083 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.458 -4.172 -0.044 1.00 0.00 C ATOM 0 H TRP A 2 3.974 1.777 4.743 1.00 0.00 H new ATOM 0 HA TRP A 2 3.817 0.724 1.979 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.778 -0.156 4.642 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.707 -0.379 3.273 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.955 -1.712 4.772 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.780 -3.767 3.434 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.668 -1.433 0.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.086 -5.056 1.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.807 -3.109 -0.913 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.499 -4.893 -0.847 1.00 0.00 H new ATOM 38 N THR A 3 1.557 1.778 1.422 1.00 0.00 N ATOM 39 CA THR A 3 0.474 2.665 1.005 1.00 0.00 C ATOM 40 C THR A 3 -0.842 1.906 0.891 1.00 0.00 C ATOM 41 O THR A 3 -0.960 0.957 0.119 1.00 0.00 O ATOM 42 CB THR A 3 0.814 3.327 -0.332 1.00 0.00 C ATOM 43 OG1 THR A 3 2.203 3.240 -0.598 1.00 0.00 O ATOM 44 CG2 THR A 3 0.427 4.789 -0.391 1.00 0.00 C ATOM 0 H THR A 3 1.763 1.020 0.771 1.00 0.00 H new ATOM 0 HA THR A 3 0.359 3.437 1.766 1.00 0.00 H new ATOM 0 HB THR A 3 0.235 2.783 -1.078 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.419 2.338 -0.915 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.696 5.197 -1.365 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.648 4.887 -0.240 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.954 5.337 0.390 1.00 0.00 H new ATOM 52 N TRP A 4 -1.830 2.335 1.665 1.00 0.00 N ATOM 53 CA TRP A 4 -3.143 1.701 1.660 1.00 0.00 C ATOM 54 C TRP A 4 -4.086 2.444 0.718 1.00 0.00 C ATOM 55 O TRP A 4 -4.317 3.643 0.877 1.00 0.00 O ATOM 56 CB TRP A 4 -3.713 1.698 3.080 1.00 0.00 C ATOM 57 CG TRP A 4 -4.835 0.750 3.297 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.995 1.009 3.942 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.886 -0.606 2.896 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.791 -0.113 3.949 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.122 -1.124 3.308 1.00 0.00 C ATOM 62 CE3 TRP A 4 -4.000 -1.419 2.219 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.492 -2.441 3.058 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.356 -2.730 1.967 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.598 -3.231 2.385 1.00 0.00 C ATOM 0 H TRP A 4 -1.747 3.123 2.307 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.043 0.674 1.309 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.911 1.457 3.778 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.054 2.705 3.322 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.258 1.958 4.386 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.721 -0.181 4.361 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.044 -1.037 1.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.448 -2.826 3.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.669 -3.377 1.442 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.854 -4.258 2.172 1.00 0.00 H new ATOM 76 N GLU A 5 -4.622 1.733 -0.271 1.00 0.00 N ATOM 77 CA GLU A 5 -5.528 2.344 -1.238 1.00 0.00 C ATOM 78 C GLU A 5 -6.692 1.420 -1.591 1.00 0.00 C ATOM 79 O GLU A 5 -6.502 0.366 -2.197 1.00 0.00 O ATOM 80 CB GLU A 5 -4.764 2.722 -2.508 1.00 0.00 C ATOM 81 CG GLU A 5 -5.308 3.962 -3.199 1.00 0.00 C ATOM 82 CD GLU A 5 -6.277 3.628 -4.316 1.00 0.00 C ATOM 83 OE1 GLU A 5 -6.816 2.502 -4.319 1.00 0.00 O ATOM 84 OE2 GLU A 5 -6.498 4.495 -5.189 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.446 0.740 -0.423 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.942 3.241 -0.777 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.716 2.887 -2.256 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.797 1.884 -3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.809 4.593 -2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.478 4.542 -3.604 1.00 0.00 H new ATOM 91 N ASN A 6 -7.899 1.841 -1.225 1.00 0.00 N ATOM 92 CA ASN A 6 -9.113 1.080 -1.516 1.00 0.00 C ATOM 93 C ASN A 6 -8.969 -0.404 -1.168 1.00 0.00 C ATOM 94 O ASN A 6 -9.357 -1.271 -1.951 1.00 0.00 O ATOM 95 CB ASN A 6 -9.487 1.239 -2.992 1.00 0.00 C ATOM 96 CG ASN A 6 -10.907 1.738 -3.175 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.182 2.556 -4.053 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.819 1.247 -2.344 1.00 0.00 N ATOM 0 H ASN A 6 -8.064 2.713 -0.722 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.907 1.483 -0.888 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.796 1.935 -3.467 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.373 0.281 -3.499 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.791 1.546 -2.419 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.547 0.571 -1.631 1.00 0.00 H new ATOM 105 N GLY A 7 -8.431 -0.693 0.012 1.00 0.00 N ATOM 106 CA GLY A 7 -8.278 -2.074 0.429 1.00 0.00 C ATOM 107 C GLY A 7 -7.061 -2.754 -0.173 1.00 0.00 C ATOM 108 O GLY A 7 -6.981 -3.983 -0.186 1.00 0.00 O ATOM 0 H GLY A 7 -8.100 -0.000 0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.206 -2.112 1.516 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.172 -2.631 0.149 1.00 0.00 H new ATOM 112 N LYS A 8 -6.112 -1.969 -0.676 1.00 0.00 N ATOM 113 CA LYS A 8 -4.909 -2.533 -1.278 1.00 0.00 C ATOM 114 C LYS A 8 -3.653 -1.816 -0.789 1.00 0.00 C ATOM 115 O LYS A 8 -3.635 -0.596 -0.643 1.00 0.00 O ATOM 116 CB LYS A 8 -5.004 -2.447 -2.802 1.00 0.00 C ATOM 117 CG LYS A 8 -3.906 -3.201 -3.540 1.00 0.00 C ATOM 118 CD LYS A 8 -3.696 -4.612 -2.997 1.00 0.00 C ATOM 119 CE LYS A 8 -5.004 -5.379 -2.850 1.00 0.00 C ATOM 120 NZ LYS A 8 -5.252 -5.794 -1.439 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.152 -0.950 -0.679 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.836 -3.578 -0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.972 -2.837 -3.117 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.971 -1.399 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.158 -3.257 -4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.973 -2.643 -3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.030 -5.160 -3.664 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.200 -4.555 -2.028 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.830 -4.757 -3.196 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.981 -6.262 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.553 -6.789 -1.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.378 -5.684 -0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.999 -5.198 -1.028 1.00 0.00 H new ATOM 134 N TRP A 9 -2.604 -2.592 -0.538 1.00 0.00 N ATOM 135 CA TRP A 9 -1.334 -2.055 -0.065 1.00 0.00 C ATOM 136 C TRP A 9 -0.361 -1.852 -1.219 1.00 0.00 C ATOM 137 O TRP A 9 -0.273 -2.680 -2.125 1.00 0.00 O ATOM 138 CB TRP A 9 -0.728 -3.016 0.947 1.00 0.00 C ATOM 139 CG TRP A 9 -1.163 -2.766 2.336 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.766 -3.649 3.145 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.013 -1.564 3.073 1.00 0.00 C ATOM 142 NE1 TRP A 9 -2.011 -3.080 4.374 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.552 -1.787 4.350 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.473 -0.323 2.771 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.561 -0.799 5.331 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.480 0.655 3.735 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.020 0.417 5.003 1.00 0.00 C ATOM 0 H TRP A 9 -2.610 -3.605 -0.656 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.519 -1.087 0.401 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.994 -4.036 0.670 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.359 -2.945 0.897 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.023 -4.662 2.871 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.457 -3.541 5.167 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.054 -0.129 1.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.977 -0.983 6.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.061 1.625 3.510 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.011 1.208 5.739 1.00 0.00 H new ATOM 158 N THR A 10 0.379 -0.752 -1.172 1.00 0.00 N ATOM 159 CA THR A 10 1.358 -0.446 -2.205 1.00 0.00 C ATOM 160 C THR A 10 2.711 -0.142 -1.576 1.00 0.00 C ATOM 161 O THR A 10 2.827 0.740 -0.725 1.00 0.00 O ATOM 162 CB THR A 10 0.891 0.736 -3.057 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.481 1.011 -2.829 1.00 0.00 O ATOM 164 CG2 THR A 10 1.071 0.502 -4.540 1.00 0.00 C ATOM 0 H THR A 10 0.319 -0.056 -0.428 1.00 0.00 H new ATOM 0 HA THR A 10 1.460 -1.317 -2.852 1.00 0.00 H new ATOM 0 HB THR A 10 1.515 1.577 -2.755 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.759 1.771 -3.382 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.722 1.375 -5.091 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.126 0.334 -4.756 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.495 -0.372 -4.843 1.00 0.00 H new ATOM 172 N TRP A 11 3.731 -0.884 -1.991 1.00 0.00 N ATOM 173 CA TRP A 11 5.073 -0.697 -1.457 1.00 0.00 C ATOM 174 C TRP A 11 5.845 0.346 -2.257 1.00 0.00 C ATOM 175 O TRP A 11 5.590 0.547 -3.445 1.00 0.00 O ATOM 176 CB TRP A 11 5.832 -2.025 -1.457 1.00 0.00 C ATOM 177 CG TRP A 11 7.237 -1.903 -0.952 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.382 -2.218 -1.625 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.645 -1.428 0.334 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.478 -1.971 -0.834 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.051 -1.485 0.375 1.00 0.00 C ATOM 182 CE3 TRP A 11 6.957 -0.961 1.456 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.779 -1.091 1.494 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.680 -0.570 2.566 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.079 -0.637 2.578 1.00 0.00 C ATOM 0 H TRP A 11 3.654 -1.619 -2.694 1.00 0.00 H new ATOM 0 HA TRP A 11 4.980 -0.338 -0.432 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.293 -2.744 -0.841 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.851 -2.425 -2.471 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.421 -2.605 -2.633 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.450 -2.124 -1.102 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.878 -0.907 1.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.858 -1.142 1.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.158 -0.207 3.439 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.616 -0.324 3.461 1.00 0.00 H new ATOM 196 N LYS A 12 6.792 1.004 -1.596 1.00 0.00 N ATOM 197 CA LYS A 12 7.606 2.026 -2.244 1.00 0.00 C ATOM 198 C LYS A 12 8.675 2.552 -1.291 1.00 0.00 C ATOM 199 O LYS A 12 8.994 1.917 -0.286 1.00 0.00 O ATOM 200 CB LYS A 12 6.723 3.178 -2.731 1.00 0.00 C ATOM 201 CG LYS A 12 6.530 3.200 -4.239 1.00 0.00 C ATOM 202 CD LYS A 12 5.189 3.807 -4.619 1.00 0.00 C ATOM 203 CE LYS A 12 5.252 4.492 -5.974 1.00 0.00 C ATOM 204 NZ LYS A 12 5.848 3.611 -7.015 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.014 0.848 -0.613 1.00 0.00 H new ATOM 0 HA LYS A 12 8.102 1.573 -3.102 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.748 3.106 -2.249 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.166 4.123 -2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.334 3.772 -4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.595 2.185 -4.630 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.428 3.027 -4.639 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.886 4.528 -3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.248 4.786 -6.279 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.840 5.406 -5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.661 4.011 -7.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.875 3.543 -6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.425 2.663 -6.951 1.00 0.00 H new