USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 136 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 Single : A 1 ALA N :NH3+ -173:sc= -1.08 (180deg=-1.21) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -4.19! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.0218) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.638 3.476 4.606 1.00 0.00 N ATOM 2 CA ALA A 1 -0.780 2.454 3.525 1.00 0.00 C ATOM 3 C ALA A 1 -2.001 2.746 2.643 1.00 0.00 C ATOM 4 O ALA A 1 -3.060 2.184 2.861 1.00 0.00 O ATOM 5 CB ALA A 1 -0.962 1.125 4.264 1.00 0.00 C ATOM 0 H1 ALA A 1 0.258 3.324 5.112 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.641 4.428 4.187 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.431 3.389 5.273 1.00 0.00 H new ATOM 0 HA ALA A 1 0.084 2.447 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.074 0.318 3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.089 0.933 4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.852 1.176 4.891 1.00 0.00 H new ATOM 13 N LEU A 2 -1.883 3.600 1.628 1.00 0.00 N ATOM 14 CA LEU A 2 -3.076 3.850 0.761 1.00 0.00 C ATOM 15 C LEU A 2 -2.764 4.346 -0.641 1.00 0.00 C ATOM 16 O LEU A 2 -3.673 4.624 -1.394 1.00 0.00 O ATOM 17 CB LEU A 2 -3.998 4.856 1.466 1.00 0.00 C ATOM 18 CG LEU A 2 -3.333 5.697 2.590 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.360 4.936 3.915 1.00 0.00 C ATOM 20 CD2 LEU A 2 -1.891 6.088 2.234 1.00 0.00 C ATOM 0 H LEU A 2 -1.037 4.112 1.379 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.555 2.881 0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.404 5.537 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.841 4.313 1.893 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.910 6.616 2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.890 5.540 4.691 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.393 4.727 4.194 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.816 3.997 3.807 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.462 6.675 3.046 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.296 5.187 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.890 6.680 1.319 1.00 0.00 H new ATOM 32 N TRP A 3 -1.526 4.408 -1.000 1.00 0.00 N ATOM 33 CA TRP A 3 -1.119 4.857 -2.371 1.00 0.00 C ATOM 34 C TRP A 3 0.390 5.141 -2.371 1.00 0.00 C ATOM 35 O TRP A 3 1.057 5.067 -3.384 1.00 0.00 O ATOM 36 CB TRP A 3 -1.922 6.124 -2.661 1.00 0.00 C ATOM 37 CG TRP A 3 -1.450 7.213 -1.754 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.264 7.857 -1.855 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.121 7.771 -0.596 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.147 8.737 -0.802 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.269 8.723 -0.001 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.371 7.534 -0.001 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.634 9.409 1.149 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -3.750 8.234 1.154 1.00 0.00 C ATOM 45 CH2 TRP A 3 -2.880 9.164 1.733 1.00 0.00 C ATOM 0 H TRP A 3 -0.746 4.161 -0.391 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.315 4.104 -3.135 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.797 6.420 -3.703 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.985 5.940 -2.508 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.470 7.706 -2.633 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.669 9.326 -0.635 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.044 6.809 -0.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.959 10.128 1.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.718 8.054 1.598 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.171 9.692 2.629 1.00 0.00 H new ATOM 56 N LYS A 4 0.915 5.425 -1.205 1.00 0.00 N ATOM 57 CA LYS A 4 2.384 5.656 -1.027 1.00 0.00 C ATOM 58 C LYS A 4 2.951 4.454 -0.244 1.00 0.00 C ATOM 59 O LYS A 4 4.089 4.449 0.184 1.00 0.00 O ATOM 60 CB LYS A 4 2.514 6.946 -0.190 1.00 0.00 C ATOM 61 CG LYS A 4 1.482 6.946 0.954 1.00 0.00 C ATOM 62 CD LYS A 4 2.150 7.220 2.296 1.00 0.00 C ATOM 63 CE LYS A 4 1.141 6.907 3.409 1.00 0.00 C ATOM 64 NZ LYS A 4 1.628 7.648 4.607 1.00 0.00 N ATOM 0 H LYS A 4 0.372 5.509 -0.346 1.00 0.00 H new ATOM 0 HA LYS A 4 2.920 5.755 -1.971 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.521 7.022 0.219 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.362 7.818 -0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.721 7.703 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.972 5.983 0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.043 6.605 2.409 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.470 8.260 2.355 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.137 7.228 3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.091 5.836 3.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.984 7.478 5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.582 7.317 4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.658 8.666 4.397 1.00 0.00 H new ATOM 78 N THR A 5 2.115 3.456 -0.020 1.00 0.00 N ATOM 79 CA THR A 5 2.503 2.248 0.778 1.00 0.00 C ATOM 80 C THR A 5 1.456 1.144 0.566 1.00 0.00 C ATOM 81 O THR A 5 1.783 -0.021 0.500 1.00 0.00 O ATOM 82 CB THR A 5 2.490 2.758 2.227 1.00 0.00 C ATOM 83 OG1 THR A 5 2.162 1.703 3.113 1.00 0.00 O ATOM 84 CG2 THR A 5 1.459 3.887 2.373 1.00 0.00 C ATOM 0 H THR A 5 1.157 3.434 -0.369 1.00 0.00 H new ATOM 0 HA THR A 5 3.467 1.822 0.501 1.00 0.00 H new ATOM 0 HB THR A 5 3.482 3.137 2.474 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.158 2.038 4.034 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.454 4.245 3.403 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.721 4.708 1.705 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.469 3.511 2.115 1.00 0.00 H new ATOM 92 N LEU A 6 0.204 1.518 0.439 1.00 0.00 N ATOM 93 CA LEU A 6 -0.892 0.525 0.195 1.00 0.00 C ATOM 94 C LEU A 6 -0.609 -0.271 -1.070 1.00 0.00 C ATOM 95 O LEU A 6 -1.081 -1.358 -1.229 1.00 0.00 O ATOM 96 CB LEU A 6 -2.125 1.393 0.007 1.00 0.00 C ATOM 97 CG LEU A 6 -3.169 0.744 -0.909 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.546 1.290 -0.543 1.00 0.00 C ATOM 99 CD2 LEU A 6 -2.876 1.109 -2.362 1.00 0.00 C ATOM 0 H LEU A 6 -0.110 2.487 0.495 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.000 -0.199 1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.575 1.594 0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.828 2.355 -0.411 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.138 -0.339 -0.788 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.300 0.837 -1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.767 1.052 0.497 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.556 2.372 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.620 0.646 -3.011 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.915 2.192 -2.480 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.884 0.750 -2.634 1.00 0.00 H new ATOM 111 N LEU A 7 0.174 0.278 -1.952 1.00 0.00 N ATOM 112 CA LEU A 7 0.541 -0.434 -3.219 1.00 0.00 C ATOM 113 C LEU A 7 1.499 -1.532 -2.811 1.00 0.00 C ATOM 114 O LEU A 7 1.448 -2.652 -3.284 1.00 0.00 O ATOM 115 CB LEU A 7 1.253 0.566 -4.170 1.00 0.00 C ATOM 116 CG LEU A 7 0.827 2.029 -3.933 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.680 2.109 -3.659 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.604 2.600 -2.737 1.00 0.00 C ATOM 0 H LEU A 7 0.586 1.206 -1.853 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.329 -0.838 -3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.331 0.481 -4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.037 0.293 -5.203 1.00 0.00 H new ATOM 0 HG LEU A 7 1.050 2.613 -4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.965 3.148 -3.494 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.227 1.714 -4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.920 1.521 -2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.304 3.634 -2.568 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.387 2.009 -1.847 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.673 2.562 -2.946 1.00 0.00 H new ATOM 130 N LYS A 8 2.342 -1.220 -1.872 1.00 0.00 N ATOM 131 CA LYS A 8 3.250 -2.238 -1.338 1.00 0.00 C ATOM 132 C LYS A 8 2.388 -3.160 -0.474 1.00 0.00 C ATOM 133 O LYS A 8 2.595 -4.354 -0.395 1.00 0.00 O ATOM 134 CB LYS A 8 4.289 -1.451 -0.524 1.00 0.00 C ATOM 135 CG LYS A 8 5.489 -1.122 -1.413 1.00 0.00 C ATOM 136 CD LYS A 8 5.020 -0.283 -2.607 1.00 0.00 C ATOM 137 CE LYS A 8 4.622 1.115 -2.129 1.00 0.00 C ATOM 138 NZ LYS A 8 5.855 1.945 -2.252 1.00 0.00 N ATOM 0 H LYS A 8 2.434 -0.294 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 8 3.764 -2.851 -2.078 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.846 -0.533 -0.139 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.611 -2.036 0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.240 -0.575 -0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.960 -2.041 -1.762 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.815 -0.212 -3.349 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.173 -0.767 -3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.813 1.522 -2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.266 1.091 -1.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.652 2.916 -1.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.607 1.540 -1.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.167 1.958 -3.244 1.00 0.00 H new ATOM 152 N LYS A 9 1.367 -2.582 0.110 1.00 0.00 N ATOM 153 CA LYS A 9 0.383 -3.342 0.913 1.00 0.00 C ATOM 154 C LYS A 9 -0.758 -3.762 0.019 1.00 0.00 C ATOM 155 O LYS A 9 -1.836 -4.081 0.481 1.00 0.00 O ATOM 156 CB LYS A 9 -0.144 -2.324 1.907 1.00 0.00 C ATOM 157 CG LYS A 9 0.569 -2.497 3.242 1.00 0.00 C ATOM 158 CD LYS A 9 2.044 -2.137 3.065 1.00 0.00 C ATOM 159 CE LYS A 9 2.340 -0.846 3.817 1.00 0.00 C ATOM 160 NZ LYS A 9 2.964 -1.270 5.104 1.00 0.00 N ATOM 0 H LYS A 9 1.177 -1.581 0.056 1.00 0.00 H new ATOM 0 HA LYS A 9 0.812 -4.228 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.014 -1.315 1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.219 -2.451 2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.113 -1.858 3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.471 -3.525 3.591 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.675 -2.943 3.440 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.277 -2.017 2.007 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.012 -0.205 3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.428 -0.276 3.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.194 -0.430 5.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.299 -1.872 5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.835 -1.804 4.908 1.00 0.00 H new ATOM 174 N VAL A 10 -0.547 -3.712 -1.257 1.00 0.00 N ATOM 175 CA VAL A 10 -1.632 -4.049 -2.170 1.00 0.00 C ATOM 176 C VAL A 10 -1.536 -5.527 -2.548 1.00 0.00 C ATOM 177 O VAL A 10 -2.537 -6.186 -2.758 1.00 0.00 O ATOM 178 CB VAL A 10 -1.416 -3.135 -3.350 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.459 -3.934 -4.645 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.522 -2.081 -3.328 1.00 0.00 C ATOM 0 H VAL A 10 0.335 -3.451 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.628 -3.913 -1.748 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.440 -2.654 -3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.302 -3.265 -5.491 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.675 -4.692 -4.631 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.431 -4.419 -4.741 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.394 -1.402 -4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.493 -2.571 -3.400 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.469 -1.517 -2.397 1.00 0.00 H new ATOM 190 N LEU A 11 -0.328 -6.060 -2.594 1.00 0.00 N ATOM 191 CA LEU A 11 -0.163 -7.513 -2.897 1.00 0.00 C ATOM 192 C LEU A 11 -1.058 -8.259 -1.909 1.00 0.00 C ATOM 193 O LEU A 11 -1.727 -9.220 -2.244 1.00 0.00 O ATOM 194 CB LEU A 11 1.322 -7.840 -2.647 1.00 0.00 C ATOM 195 CG LEU A 11 2.261 -7.035 -3.581 1.00 0.00 C ATOM 196 CD1 LEU A 11 1.497 -6.442 -4.774 1.00 0.00 C ATOM 197 CD2 LEU A 11 2.917 -5.896 -2.795 1.00 0.00 C ATOM 0 H LEU A 11 0.540 -5.549 -2.435 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.432 -7.788 -3.917 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.571 -7.622 -1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.488 -8.907 -2.798 1.00 0.00 H new ATOM 0 HG LEU A 11 3.019 -7.720 -3.962 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.187 -5.884 -5.407 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.044 -7.247 -5.352 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.717 -5.773 -4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.577 -5.332 -3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.146 -5.235 -2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.496 -6.310 -1.970 1.00 0.00 H new ATOM 209 N LYS A 12 -1.118 -7.748 -0.699 1.00 0.00 N ATOM 210 CA LYS A 12 -2.022 -8.332 0.339 1.00 0.00 C ATOM 211 C LYS A 12 -3.350 -7.548 0.317 1.00 0.00 C ATOM 212 O LYS A 12 -4.386 -8.050 0.707 1.00 0.00 O ATOM 213 CB LYS A 12 -1.289 -8.158 1.679 1.00 0.00 C ATOM 214 CG LYS A 12 -1.158 -6.670 2.027 1.00 0.00 C ATOM 215 CD LYS A 12 0.077 -6.452 2.905 1.00 0.00 C ATOM 216 CE LYS A 12 1.348 -6.626 2.064 1.00 0.00 C ATOM 217 NZ LYS A 12 2.427 -5.948 2.838 1.00 0.00 N ATOM 0 H LYS A 12 -0.573 -6.944 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.251 -9.384 0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.833 -8.676 2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.300 -8.613 1.622 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.076 -6.079 1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.052 -6.329 2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.053 -5.454 3.342 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.077 -7.162 3.732 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.577 -7.681 1.911 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.231 -6.178 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.336 -6.416 2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.485 -4.950 2.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.214 -6.005 3.854 1.00 0.00 H new ATOM 231 N ALA A 13 -3.300 -6.321 -0.181 1.00 0.00 N ATOM 232 CA ALA A 13 -4.497 -5.444 -0.311 1.00 0.00 C ATOM 233 C ALA A 13 -5.150 -5.164 1.052 1.00 0.00 C ATOM 234 O ALA A 13 -5.701 -6.047 1.679 1.00 0.00 O ATOM 235 CB ALA A 13 -5.427 -6.218 -1.232 1.00 0.00 C ATOM 0 H ALA A 13 -2.438 -5.888 -0.512 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.247 -4.460 -0.707 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.343 -5.647 -1.388 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.935 -6.383 -2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.671 -7.179 -0.779 1.00 0.00 H new HETATM 241 N NH2 A 14 -5.118 -3.950 1.536 1.00 0.00 N TER 244 NH2 A 14