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 -55:sc= 1.15 USER MOD Set 1.2: A 10 THR OG1 : rot 76:sc= 0.609 USER MOD Single : A 1 SER N :NH3+ 160:sc= 1.88 (180deg=1.41) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.403 X(o=-0.4,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -143:sc= -1.24! (180deg=-2.71!) USER MOD Single : A 12 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00296) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.354 6.130 2.927 1.00 0.00 N ATOM 2 CA SER A 1 -5.701 5.101 1.912 1.00 0.00 C ATOM 3 C SER A 1 -4.629 4.021 1.832 1.00 0.00 C ATOM 4 O SER A 1 -3.605 4.095 2.509 1.00 0.00 O ATOM 5 CB SER A 1 -5.862 5.788 0.554 1.00 0.00 C ATOM 6 OG SER A 1 -6.736 5.057 -0.288 1.00 0.00 O ATOM 0 H1 SER A 1 -5.891 7.000 2.737 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.593 5.776 3.875 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.335 6.334 2.880 1.00 0.00 H new ATOM 0 HA SER A 1 -6.634 4.616 2.200 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.249 6.797 0.697 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.888 5.886 0.075 1.00 0.00 H new ATOM 0 HG SER A 1 -6.823 5.518 -1.148 1.00 0.00 H new ATOM 14 N TRP A 2 -4.880 3.015 1.003 1.00 0.00 N ATOM 15 CA TRP A 2 -3.946 1.909 0.834 1.00 0.00 C ATOM 16 C TRP A 2 -3.269 1.961 -0.529 1.00 0.00 C ATOM 17 O TRP A 2 -3.930 2.089 -1.560 1.00 0.00 O ATOM 18 CB TRP A 2 -4.681 0.582 0.996 1.00 0.00 C ATOM 19 CG TRP A 2 -4.990 0.273 2.424 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.220 0.145 3.001 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.035 0.074 3.460 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.081 -0.138 4.340 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.745 -0.185 4.645 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.644 0.085 3.492 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.101 -0.430 5.855 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.005 -0.154 4.686 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.731 -0.410 5.858 1.00 0.00 C ATOM 0 H TRP A 2 -5.725 2.943 0.436 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.175 1.996 1.599 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.609 0.612 0.425 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.074 -0.220 0.577 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.162 0.250 2.484 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.846 -0.288 4.998 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.076 0.278 2.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.660 -0.628 6.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.926 -0.144 4.722 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.200 -0.595 6.780 1.00 0.00 H new ATOM 38 N THR A 3 -1.947 1.846 -0.526 1.00 0.00 N ATOM 39 CA THR A 3 -1.173 1.860 -1.758 1.00 0.00 C ATOM 40 C THR A 3 -0.511 0.505 -1.966 1.00 0.00 C ATOM 41 O THR A 3 0.141 -0.019 -1.064 1.00 0.00 O ATOM 42 CB THR A 3 -0.114 2.962 -1.712 1.00 0.00 C ATOM 43 OG1 THR A 3 0.922 2.625 -0.807 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.667 4.308 -1.296 1.00 0.00 C ATOM 0 H THR A 3 -1.388 1.742 0.320 1.00 0.00 H new ATOM 0 HA THR A 3 -1.844 2.062 -2.593 1.00 0.00 H new ATOM 0 HB THR A 3 0.263 3.042 -2.732 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.537 2.430 0.073 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.137 5.044 -1.284 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.435 4.621 -2.004 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.102 4.230 -0.300 1.00 0.00 H new ATOM 52 N TRP A 4 -0.688 -0.067 -3.148 1.00 0.00 N ATOM 53 CA TRP A 4 -0.114 -1.364 -3.451 1.00 0.00 C ATOM 54 C TRP A 4 1.159 -1.195 -4.276 1.00 0.00 C ATOM 55 O TRP A 4 1.163 -0.497 -5.290 1.00 0.00 O ATOM 56 CB TRP A 4 -1.168 -2.186 -4.196 1.00 0.00 C ATOM 57 CG TRP A 4 -0.649 -3.396 -4.897 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.154 -3.451 -6.162 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.598 -4.726 -4.381 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.201 -4.743 -6.473 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.062 -5.545 -5.391 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.954 -5.304 -3.160 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.123 -6.913 -5.216 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.768 -6.660 -2.985 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.234 -7.453 -4.009 1.00 0.00 C ATOM 0 H TRP A 4 -1.224 0.348 -3.910 1.00 0.00 H new ATOM 0 HA TRP A 4 0.166 -1.887 -2.536 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.933 -2.498 -3.484 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.657 -1.543 -4.928 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.054 -2.605 -6.825 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.595 -5.054 -7.361 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.368 -4.700 -2.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.533 -7.527 -6.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.038 -7.117 -2.044 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.101 -8.512 -3.843 1.00 0.00 H new ATOM 76 N GLU A 5 2.246 -1.819 -3.824 1.00 0.00 N ATOM 77 CA GLU A 5 3.523 -1.709 -4.520 1.00 0.00 C ATOM 78 C GLU A 5 4.300 -3.023 -4.525 1.00 0.00 C ATOM 79 O GLU A 5 4.670 -3.545 -3.475 1.00 0.00 O ATOM 80 CB GLU A 5 4.374 -0.610 -3.882 1.00 0.00 C ATOM 81 CG GLU A 5 5.382 0.009 -4.836 1.00 0.00 C ATOM 82 CD GLU A 5 6.337 0.958 -4.139 1.00 0.00 C ATOM 83 OE1 GLU A 5 5.862 1.822 -3.372 1.00 0.00 O ATOM 84 OE2 GLU A 5 7.560 0.838 -4.360 1.00 0.00 O1- ATOM 0 H GLU A 5 2.267 -2.401 -2.986 1.00 0.00 H new ATOM 0 HA GLU A 5 3.302 -1.456 -5.557 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.717 0.173 -3.503 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.904 -1.024 -3.025 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.952 -0.783 -5.321 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.851 0.546 -5.622 1.00 0.00 H new ATOM 91 N ASN A 6 4.576 -3.528 -5.721 1.00 0.00 N ATOM 92 CA ASN A 6 5.347 -4.757 -5.892 1.00 0.00 C ATOM 93 C ASN A 6 4.904 -5.879 -4.952 1.00 0.00 C ATOM 94 O ASN A 6 5.731 -6.666 -4.491 1.00 0.00 O ATOM 95 CB ASN A 6 6.836 -4.469 -5.684 1.00 0.00 C ATOM 96 CG ASN A 6 7.527 -4.050 -6.966 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.601 -4.552 -7.299 1.00 0.00 O ATOM 98 ND2 ASN A 6 6.914 -3.124 -7.694 1.00 0.00 N ATOM 0 H ASN A 6 4.274 -3.101 -6.597 1.00 0.00 H new ATOM 0 HA ASN A 6 5.165 -5.104 -6.909 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.951 -3.682 -4.939 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.323 -5.359 -5.286 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.332 -2.802 -8.567 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.025 -2.735 -7.380 1.00 0.00 H new ATOM 105 N GLY A 7 3.605 -5.980 -4.691 1.00 0.00 N ATOM 106 CA GLY A 7 3.117 -7.048 -3.834 1.00 0.00 C ATOM 107 C GLY A 7 2.953 -6.664 -2.373 1.00 0.00 C ATOM 108 O GLY A 7 2.925 -7.541 -1.510 1.00 0.00 O ATOM 0 H GLY A 7 2.888 -5.351 -5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.155 -7.391 -4.216 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.805 -7.891 -3.899 1.00 0.00 H new ATOM 112 N LYS A 8 2.846 -5.372 -2.075 1.00 0.00 N ATOM 113 CA LYS A 8 2.688 -4.946 -0.686 1.00 0.00 C ATOM 114 C LYS A 8 1.778 -3.726 -0.549 1.00 0.00 C ATOM 115 O LYS A 8 1.949 -2.722 -1.240 1.00 0.00 O ATOM 116 CB LYS A 8 4.054 -4.651 -0.061 1.00 0.00 C ATOM 117 CG LYS A 8 4.833 -3.559 -0.776 1.00 0.00 C ATOM 118 CD LYS A 8 5.603 -2.689 0.205 1.00 0.00 C ATOM 119 CE LYS A 8 4.671 -1.979 1.174 1.00 0.00 C ATOM 120 NZ LYS A 8 4.811 -2.499 2.562 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.865 -4.616 -2.759 1.00 0.00 H new ATOM 0 HA LYS A 8 2.212 -5.769 -0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.912 -4.361 0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.647 -5.565 -0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.527 -4.011 -1.485 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.146 -2.939 -1.352 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.308 -3.305 0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.189 -1.952 -0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.883 -0.910 1.164 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.640 -2.103 0.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.878 -2.518 3.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.203 -3.462 2.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.450 -1.881 3.101 1.00 0.00 H new ATOM 134 N TRP A 9 0.817 -3.826 0.370 1.00 0.00 N ATOM 135 CA TRP A 9 -0.124 -2.741 0.637 1.00 0.00 C ATOM 136 C TRP A 9 0.428 -1.820 1.726 1.00 0.00 C ATOM 137 O TRP A 9 0.797 -2.280 2.806 1.00 0.00 O ATOM 138 CB TRP A 9 -1.472 -3.316 1.083 1.00 0.00 C ATOM 139 CG TRP A 9 -2.368 -3.706 -0.044 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.771 -4.964 -0.335 1.00 0.00 C ATOM 141 CD2 TRP A 9 -2.985 -2.847 -1.013 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.588 -4.961 -1.438 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.736 -3.670 -1.874 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.973 -1.467 -1.243 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.466 -3.161 -2.944 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.700 -0.963 -2.306 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.437 -1.808 -3.145 1.00 0.00 C ATOM 0 H TRP A 9 0.670 -4.655 0.946 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.264 -2.166 -0.278 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.293 -4.189 1.710 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.983 -2.578 1.702 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.490 -5.846 0.222 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.015 -5.784 -1.863 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.406 -0.808 -0.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.035 -3.811 -3.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.699 0.101 -2.492 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.994 -1.383 -3.967 1.00 0.00 H new ATOM 158 N THR A 10 0.487 -0.523 1.438 1.00 0.00 N ATOM 159 CA THR A 10 1.001 0.448 2.401 1.00 0.00 C ATOM 160 C THR A 10 0.022 1.603 2.597 1.00 0.00 C ATOM 161 O THR A 10 -0.601 2.069 1.644 1.00 0.00 O ATOM 162 CB THR A 10 2.359 0.986 1.940 1.00 0.00 C ATOM 163 OG1 THR A 10 2.598 0.655 0.584 1.00 0.00 O ATOM 164 CG2 THR A 10 3.519 0.455 2.754 1.00 0.00 C ATOM 0 H THR A 10 0.187 -0.121 0.550 1.00 0.00 H new ATOM 0 HA THR A 10 1.123 -0.061 3.357 1.00 0.00 H new ATOM 0 HB THR A 10 2.303 2.066 2.077 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.070 1.244 0.006 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.451 0.875 2.376 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.391 0.739 3.799 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.552 -0.632 2.675 1.00 0.00 H new ATOM 172 N TRP A 11 -0.106 2.063 3.838 1.00 0.00 N ATOM 173 CA TRP A 11 -1.007 3.166 4.154 1.00 0.00 C ATOM 174 C TRP A 11 -0.304 4.507 3.975 1.00 0.00 C ATOM 175 O TRP A 11 0.463 4.936 4.837 1.00 0.00 O ATOM 176 CB TRP A 11 -1.525 3.037 5.588 1.00 0.00 C ATOM 177 CG TRP A 11 -2.524 4.092 5.955 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.282 5.244 6.645 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.925 4.090 5.653 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.446 5.960 6.792 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.468 5.273 6.191 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.773 3.206 4.979 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.819 5.592 6.076 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.114 3.524 4.867 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.625 4.708 5.412 1.00 0.00 C ATOM 0 H TRP A 11 0.402 1.690 4.640 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.851 3.121 3.466 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.981 2.055 5.715 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.682 3.089 6.277 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.316 5.549 7.021 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.535 6.856 7.270 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.388 2.291 4.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.216 6.504 6.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.779 2.847 4.350 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.677 4.928 5.306 1.00 0.00 H new ATOM 196 N LYS A 12 -0.570 5.164 2.851 1.00 0.00 N ATOM 197 CA LYS A 12 0.040 6.456 2.561 1.00 0.00 C ATOM 198 C LYS A 12 -0.478 7.017 1.239 1.00 0.00 C ATOM 199 O LYS A 12 -1.457 7.762 1.211 1.00 0.00 O ATOM 200 CB LYS A 12 1.563 6.325 2.513 1.00 0.00 C ATOM 201 CG LYS A 12 2.295 7.485 3.168 1.00 0.00 C ATOM 202 CD LYS A 12 3.663 7.705 2.543 1.00 0.00 C ATOM 203 CE LYS A 12 3.606 8.730 1.423 1.00 0.00 C ATOM 204 NZ LYS A 12 3.542 10.123 1.947 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.203 4.824 2.127 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.232 7.147 3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.855 5.398 3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.880 6.247 1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.700 8.393 3.072 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.408 7.290 4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.364 8.039 3.308 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.042 6.760 2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.484 8.622 0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.734 8.537 0.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.171 10.755 1.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.915 10.153 2.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.495 10.435 2.222 1.00 0.00 H new HETATM 218 N NH2 A 13 0.102 6.572 0.130 1.00 0.00 N TER 219 NH2 A 13