USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 8 LYS NZ :NH3+ -175:sc= -0.0282 (180deg=-0.0594) USER MOD Set 1.2: A 10 THR OG1 : rot -160:sc=-0.00331 USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.0352 (180deg=-0.0352) USER MOD Single : A 1 SER OG : rot -46:sc= 0.487 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 1.06 K(o=1.1,f=-0.12) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0136) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.506 8.785 2.641 1.00 0.00 N ATOM 2 CA SER A 1 -3.293 8.448 1.217 1.00 0.00 C ATOM 3 C SER A 1 -2.638 7.069 0.984 1.00 0.00 C ATOM 4 O SER A 1 -2.120 6.806 -0.113 1.00 0.00 O ATOM 5 CB SER A 1 -2.456 9.544 0.562 1.00 0.00 C ATOM 6 OG SER A 1 -2.579 9.450 -0.837 1.00 0.00 O ATOM 0 H1 SER A 1 -3.948 9.723 2.713 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.128 8.074 3.077 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.591 8.794 3.136 1.00 0.00 H new ATOM 0 HA SER A 1 -4.281 8.385 0.760 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.789 10.524 0.903 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.411 9.443 0.854 1.00 0.00 H new ATOM 0 HG SER A 1 -2.484 8.514 -1.112 1.00 0.00 H new ATOM 14 N TRP A 2 -2.677 6.169 1.977 1.00 0.00 N ATOM 15 CA TRP A 2 -2.207 4.792 1.862 1.00 0.00 C ATOM 16 C TRP A 2 -3.406 3.837 1.768 1.00 0.00 C ATOM 17 O TRP A 2 -4.326 3.957 2.573 1.00 0.00 O ATOM 18 CB TRP A 2 -1.314 4.458 3.081 1.00 0.00 C ATOM 19 CG TRP A 2 0.098 4.979 3.054 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.585 6.015 3.778 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.246 4.439 2.329 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.941 6.152 3.544 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.402 5.204 2.657 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.431 3.352 1.454 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.667 4.936 2.111 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.699 3.051 0.914 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.812 3.854 1.225 1.00 0.00 C ATOM 0 H TRP A 2 -3.046 6.389 2.902 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.615 4.673 0.955 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.802 4.846 3.975 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.274 3.374 3.185 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.002 6.640 4.438 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.527 6.867 3.975 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.584 2.735 1.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.516 5.552 2.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.816 2.200 0.259 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.775 3.640 0.784 1.00 0.00 H new ATOM 38 N THR A 3 -3.380 2.880 0.825 1.00 0.00 N ATOM 39 CA THR A 3 -4.385 1.802 0.671 1.00 0.00 C ATOM 40 C THR A 3 -3.746 0.425 0.847 1.00 0.00 C ATOM 41 O THR A 3 -2.548 0.258 0.612 1.00 0.00 O ATOM 42 CB THR A 3 -5.118 1.891 -0.682 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.265 1.076 -0.619 1.00 0.00 O ATOM 44 CG2 THR A 3 -4.323 1.450 -1.918 1.00 0.00 C ATOM 0 H THR A 3 -2.639 2.829 0.126 1.00 0.00 H new ATOM 0 HA THR A 3 -5.127 1.940 1.458 1.00 0.00 H new ATOM 0 HB THR A 3 -5.324 2.953 -0.816 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.746 1.121 -1.472 1.00 0.00 H new ATOM 0 HG21 THR A 3 -4.944 1.558 -2.807 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.433 2.071 -2.019 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.027 0.407 -1.807 1.00 0.00 H new ATOM 52 N TRP A 4 -4.535 -0.566 1.272 1.00 0.00 N ATOM 53 CA TRP A 4 -4.114 -1.966 1.291 1.00 0.00 C ATOM 54 C TRP A 4 -4.380 -2.639 -0.061 1.00 0.00 C ATOM 55 O TRP A 4 -5.485 -2.568 -0.600 1.00 0.00 O ATOM 56 CB TRP A 4 -4.817 -2.689 2.449 1.00 0.00 C ATOM 57 CG TRP A 4 -4.488 -4.141 2.624 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.249 -5.168 2.182 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.353 -4.753 3.314 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.679 -6.367 2.563 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.516 -6.168 3.275 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.205 -4.263 3.975 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.619 -7.046 3.895 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.283 -5.137 4.580 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.493 -6.525 4.551 1.00 0.00 C ATOM 0 H TRP A 4 -5.485 -0.418 1.613 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.038 -2.022 1.455 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.573 -2.169 3.375 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.894 -2.597 2.306 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.164 -5.066 1.617 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.069 -7.284 2.345 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.032 -3.198 4.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.791 -8.112 3.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.408 -4.737 5.070 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.790 -7.189 5.032 1.00 0.00 H new ATOM 76 N GLU A 5 -3.351 -3.287 -0.615 1.00 0.00 N ATOM 77 CA GLU A 5 -3.350 -3.897 -1.936 1.00 0.00 C ATOM 78 C GLU A 5 -2.566 -5.220 -1.889 1.00 0.00 C ATOM 79 O GLU A 5 -1.395 -5.216 -1.527 1.00 0.00 O ATOM 80 CB GLU A 5 -2.687 -2.902 -2.900 1.00 0.00 C ATOM 81 CG GLU A 5 -2.724 -3.351 -4.363 1.00 0.00 C ATOM 82 CD GLU A 5 -1.940 -2.375 -5.240 1.00 0.00 C ATOM 83 OE1 GLU A 5 -2.457 -1.256 -5.452 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.832 -2.760 -5.674 1.00 0.00 O ATOM 0 H GLU A 5 -2.461 -3.402 -0.130 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.363 -4.120 -2.271 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.185 -1.936 -2.812 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.650 -2.754 -2.600 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.301 -4.352 -4.454 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.757 -3.409 -4.706 1.00 0.00 H new ATOM 91 N ASN A 6 -3.182 -6.357 -2.249 1.00 0.00 N ATOM 92 CA ASN A 6 -2.503 -7.654 -2.423 1.00 0.00 C ATOM 93 C ASN A 6 -1.565 -8.084 -1.258 1.00 0.00 C ATOM 94 O ASN A 6 -0.531 -8.712 -1.497 1.00 0.00 O ATOM 95 CB ASN A 6 -1.794 -7.638 -3.800 1.00 0.00 C ATOM 96 CG ASN A 6 -1.678 -9.013 -4.449 1.00 0.00 C ATOM 97 OD1 ASN A 6 -2.294 -9.292 -5.463 1.00 0.00 O ATOM 98 ND2 ASN A 6 -0.898 -9.906 -3.882 1.00 0.00 N ATOM 0 H ASN A 6 -4.185 -6.403 -2.431 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.265 -8.433 -2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.339 -6.975 -4.471 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.795 -7.218 -3.679 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.807 -10.836 -4.291 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.384 -9.669 -3.033 1.00 0.00 H new ATOM 105 N GLY A 7 -1.893 -7.761 0.003 1.00 0.00 N ATOM 106 CA GLY A 7 -1.013 -8.053 1.144 1.00 0.00 C ATOM 107 C GLY A 7 -0.063 -6.908 1.549 1.00 0.00 C ATOM 108 O GLY A 7 0.784 -7.116 2.419 1.00 0.00 O ATOM 0 H GLY A 7 -2.764 -7.296 0.258 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.632 -8.311 2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.415 -8.933 0.906 1.00 0.00 H new ATOM 112 N LYS A 8 -0.146 -5.727 0.911 1.00 0.00 N ATOM 113 CA LYS A 8 0.852 -4.660 1.035 1.00 0.00 C ATOM 114 C LYS A 8 0.215 -3.256 1.082 1.00 0.00 C ATOM 115 O LYS A 8 -0.722 -2.974 0.331 1.00 0.00 O ATOM 116 CB LYS A 8 1.784 -4.814 -0.185 1.00 0.00 C ATOM 117 CG LYS A 8 3.223 -4.342 0.062 1.00 0.00 C ATOM 118 CD LYS A 8 4.093 -4.530 -1.198 1.00 0.00 C ATOM 119 CE LYS A 8 4.254 -3.265 -2.053 1.00 0.00 C ATOM 120 NZ LYS A 8 2.980 -2.575 -2.325 1.00 0.00 N ATOM 0 H LYS A 8 -0.918 -5.488 0.289 1.00 0.00 H new ATOM 0 HA LYS A 8 1.397 -4.752 1.975 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.803 -5.862 -0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.367 -4.252 -1.020 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.220 -3.291 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.655 -4.901 0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.081 -4.876 -0.894 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.655 -5.316 -1.813 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.930 -2.577 -1.546 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.723 -3.533 -3.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.147 -1.780 -2.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.310 -3.242 -2.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.583 -2.216 -1.434 1.00 0.00 H new ATOM 134 N TRP A 9 0.720 -2.334 1.916 1.00 0.00 N ATOM 135 CA TRP A 9 0.299 -0.923 1.837 1.00 0.00 C ATOM 136 C TRP A 9 0.934 -0.231 0.625 1.00 0.00 C ATOM 137 O TRP A 9 2.130 -0.371 0.380 1.00 0.00 O ATOM 138 CB TRP A 9 0.604 -0.120 3.110 1.00 0.00 C ATOM 139 CG TRP A 9 -0.174 -0.521 4.327 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.324 -1.214 5.374 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.550 -0.178 4.688 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.646 -1.340 6.348 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.804 -0.681 5.997 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.585 0.569 4.082 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -3.015 -0.462 6.672 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.804 0.798 4.748 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.021 0.284 6.037 1.00 0.00 C ATOM 0 H TRP A 9 1.409 -2.533 2.642 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.785 -0.944 1.726 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.667 -0.214 3.332 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.413 0.934 2.909 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.327 -1.609 5.439 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.521 -1.856 7.219 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.438 0.971 3.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.171 -0.861 7.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.579 1.374 4.264 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.960 0.462 6.539 1.00 0.00 H new ATOM 158 N THR A 10 0.134 0.576 -0.080 1.00 0.00 N ATOM 159 CA THR A 10 0.450 1.175 -1.387 1.00 0.00 C ATOM 160 C THR A 10 -0.061 2.632 -1.437 1.00 0.00 C ATOM 161 O THR A 10 -1.200 2.900 -1.044 1.00 0.00 O ATOM 162 CB THR A 10 -0.173 0.275 -2.475 1.00 0.00 C ATOM 163 OG1 THR A 10 0.249 -1.064 -2.302 1.00 0.00 O ATOM 164 CG2 THR A 10 0.265 0.647 -3.886 1.00 0.00 C ATOM 0 H THR A 10 -0.791 0.843 0.256 1.00 0.00 H new ATOM 0 HA THR A 10 1.525 1.228 -1.558 1.00 0.00 H new ATOM 0 HB THR A 10 -1.250 0.405 -2.367 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.125 -1.557 -3.140 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.209 -0.024 -4.603 1.00 0.00 H new ATOM 0 HG22 THR A 10 -0.031 1.674 -4.100 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.348 0.557 -3.966 1.00 0.00 H new ATOM 172 N TRP A 11 0.800 3.607 -1.784 1.00 0.00 N ATOM 173 CA TRP A 11 0.410 5.026 -1.914 1.00 0.00 C ATOM 174 C TRP A 11 -0.460 5.224 -3.159 1.00 0.00 C ATOM 175 O TRP A 11 -0.038 4.887 -4.265 1.00 0.00 O ATOM 176 CB TRP A 11 1.631 5.963 -1.973 1.00 0.00 C ATOM 177 CG TRP A 11 1.311 7.436 -1.934 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.164 8.261 -2.998 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.133 8.287 -0.762 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.928 9.554 -2.557 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.937 9.634 -1.179 1.00 0.00 C ATOM 182 CE3 TRP A 11 1.135 8.047 0.622 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.798 10.692 -0.261 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.992 9.085 1.557 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.843 10.416 1.120 1.00 0.00 C ATOM 0 H TRP A 11 1.786 3.435 -1.982 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.161 5.286 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.290 5.728 -1.137 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.187 5.752 -2.886 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.222 7.958 -4.033 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.767 10.349 -3.175 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.250 7.034 0.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.658 11.704 -0.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.996 8.862 2.614 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.764 11.219 1.838 1.00 0.00 H new ATOM 196 N LYS A 12 -1.657 5.799 -2.982 1.00 0.00 N ATOM 197 CA LYS A 12 -2.672 5.920 -4.045 1.00 0.00 C ATOM 198 C LYS A 12 -2.908 7.351 -4.553 1.00 0.00 C ATOM 199 O LYS A 12 -3.689 7.557 -5.472 1.00 0.00 O ATOM 200 CB LYS A 12 -3.960 5.184 -3.624 1.00 0.00 C ATOM 201 CG LYS A 12 -4.591 5.582 -2.275 1.00 0.00 C ATOM 202 CD LYS A 12 -5.160 7.009 -2.187 1.00 0.00 C ATOM 203 CE LYS A 12 -6.256 7.300 -3.221 1.00 0.00 C ATOM 204 NZ LYS A 12 -7.410 6.395 -3.081 1.00 0.00 N ATOM 0 H LYS A 12 -1.954 6.197 -2.091 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.271 5.424 -4.929 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.706 5.336 -4.404 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.744 4.116 -3.594 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.393 4.879 -2.051 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.837 5.465 -1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.564 7.169 -1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.348 7.724 -2.320 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.591 8.332 -3.112 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.841 7.204 -4.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.145 6.662 -3.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.108 5.416 -3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.793 6.467 -2.117 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.239 8.353 -3.996 1.00 0.00 N TER 221 NH2 A 13