USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 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 4 SER OG : rot 180:sc= 0.203 USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00427) USER MOD Single : A 12 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.429) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.608 2.368 2.575 1.00 25.00 N ATOM 30 CA LEU A 3 5.595 1.969 3.978 1.00 25.00 C ATOM 31 C LEU A 3 6.089 0.548 4.115 1.00 25.00 C ATOM 32 O LEU A 3 6.885 0.267 4.979 1.00 25.00 O ATOM 33 CB LEU A 3 4.188 2.078 4.585 1.00 25.00 C ATOM 34 CG LEU A 3 4.062 1.687 6.082 1.00 25.00 C ATOM 35 CD1 LEU A 3 4.943 2.576 6.968 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.602 1.815 6.513 1.00 25.00 C ATOM 0 HA LEU A 3 6.255 2.647 4.519 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.841 3.105 4.467 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.514 1.446 4.007 1.00 25.00 H new ATOM 0 HG LEU A 3 4.400 0.657 6.199 1.00 25.00 H new ATOM 0 HD11 LEU A 3 4.831 2.276 8.010 1.00 25.00 H new ATOM 0 HD12 LEU A 3 5.986 2.468 6.669 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.639 3.617 6.856 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.508 1.542 7.564 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.271 2.844 6.375 1.00 25.00 H new ATOM 0 HD23 LEU A 3 1.985 1.151 5.908 1.00 25.00 H new ATOM 48 N SER A 4 5.615 -0.347 3.262 1.00 25.00 N ATOM 49 CA SER A 4 5.946 -1.767 3.362 1.00 25.00 C ATOM 50 C SER A 4 7.438 -2.075 3.247 1.00 25.00 C ATOM 51 O SER A 4 7.941 -2.991 3.909 1.00 25.00 O ATOM 52 CB SER A 4 5.190 -2.502 2.264 1.00 25.00 C ATOM 53 OG SER A 4 4.306 -1.594 1.620 1.00 25.00 O ATOM 0 H SER A 4 4.995 -0.116 2.486 1.00 25.00 H new ATOM 0 HA SER A 4 5.654 -2.098 4.359 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.890 -2.922 1.542 1.00 25.00 H new ATOM 0 HB3 SER A 4 4.630 -3.336 2.687 1.00 25.00 H new ATOM 0 HG SER A 4 3.817 -2.061 0.910 1.00 25.00 H new ATOM 59 N SER A 5 8.153 -1.304 2.438 1.00 25.00 N ATOM 60 CA SER A 5 9.585 -1.515 2.272 1.00 25.00 C ATOM 61 C SER A 5 10.316 -1.147 3.552 1.00 25.00 C ATOM 62 O SER A 5 11.128 -1.925 4.073 1.00 25.00 O ATOM 63 CB SER A 5 10.114 -0.669 1.118 1.00 25.00 C ATOM 64 OG SER A 5 9.440 -0.995 -0.089 1.00 25.00 O ATOM 0 H SER A 5 7.769 -0.533 1.891 1.00 25.00 H new ATOM 0 HA SER A 5 9.758 -2.568 2.048 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.978 0.389 1.343 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.185 -0.834 0.999 1.00 25.00 H new ATOM 0 HG SER A 5 9.790 -0.442 -0.819 1.00 25.00 H new ATOM 70 N LEU A 6 9.988 0.018 4.090 1.00 25.00 N ATOM 71 CA LEU A 6 10.591 0.500 5.327 1.00 25.00 C ATOM 72 C LEU A 6 10.167 -0.404 6.477 1.00 25.00 C ATOM 73 O LEU A 6 10.958 -0.748 7.354 1.00 25.00 O ATOM 74 CB LEU A 6 10.167 1.959 5.565 1.00 25.00 C ATOM 75 CG LEU A 6 11.084 2.815 6.458 1.00 25.00 C ATOM 76 CD1 LEU A 6 10.836 4.292 6.135 1.00 25.00 C ATOM 77 CD2 LEU A 6 10.843 2.590 7.957 1.00 25.00 C ATOM 0 H LEU A 6 9.301 0.654 3.686 1.00 25.00 H new ATOM 0 HA LEU A 6 11.678 0.472 5.258 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.083 2.450 4.596 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.171 1.955 6.007 1.00 25.00 H new ATOM 0 HG LEU A 6 12.113 2.521 6.249 1.00 25.00 H new ATOM 0 HD11 LEU A 6 11.478 4.914 6.759 1.00 25.00 H new ATOM 0 HD12 LEU A 6 11.061 4.478 5.085 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.792 4.537 6.331 1.00 25.00 H new ATOM 0 HD21 LEU A 6 11.519 3.221 8.533 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.812 2.845 8.202 1.00 25.00 H new ATOM 0 HD23 LEU A 6 11.026 1.544 8.202 1.00 25.00 H new ATOM 89 N TRP A 7 8.919 -0.846 6.426 1.00 25.00 N ATOM 90 CA TRP A 7 8.354 -1.711 7.445 1.00 25.00 C ATOM 91 C TRP A 7 9.141 -2.996 7.603 1.00 25.00 C ATOM 92 O TRP A 7 9.427 -3.411 8.710 1.00 25.00 O ATOM 93 CB TRP A 7 6.892 -2.024 7.122 1.00 25.00 C ATOM 94 CG TRP A 7 6.168 -2.583 8.264 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.372 -1.919 9.123 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.163 -3.950 8.708 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.868 -2.740 10.085 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.350 -4.008 9.874 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.768 -5.132 8.242 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.147 -5.206 10.586 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.569 -6.326 8.950 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.769 -6.352 10.116 1.00 25.00 C ATOM 0 H TRP A 7 8.270 -0.613 5.674 1.00 25.00 H new ATOM 0 HA TRP A 7 8.409 -1.176 8.393 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.394 -1.112 6.792 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.851 -2.728 6.291 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.159 -0.862 9.057 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.238 -2.460 10.837 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.378 -5.120 7.351 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.527 -5.231 11.470 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 7.032 -7.237 8.601 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.640 -7.282 10.650 1.00 25.00 H new ATOM 113 N LYS A 8 9.528 -3.645 6.513 1.00 25.00 N ATOM 114 CA LYS A 8 10.280 -4.893 6.666 1.00 25.00 C ATOM 115 C LYS A 8 11.689 -4.635 7.183 1.00 25.00 C ATOM 116 O LYS A 8 12.251 -5.475 7.876 1.00 25.00 O ATOM 117 CB LYS A 8 10.318 -5.687 5.368 1.00 25.00 C ATOM 118 CG LYS A 8 8.992 -6.401 5.092 1.00 25.00 C ATOM 119 CD LYS A 8 9.116 -7.428 3.952 1.00 25.00 C ATOM 120 CE LYS A 8 9.877 -8.692 4.383 1.00 25.00 C ATOM 121 NZ LYS A 8 9.977 -9.685 3.252 1.00 25.00 N ATOM 0 H LYS A 8 9.347 -3.350 5.553 1.00 25.00 H new ATOM 0 HA LYS A 8 9.755 -5.494 7.409 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.548 -5.017 4.540 1.00 25.00 H new ATOM 0 HB3 LYS A 8 11.122 -6.422 5.416 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.656 -6.904 5.998 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.230 -5.665 4.835 1.00 25.00 H new ATOM 0 HD2 LYS A 8 8.120 -7.706 3.607 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.629 -6.969 3.107 1.00 25.00 H new ATOM 0 HE2 LYS A 8 10.877 -8.420 4.720 1.00 25.00 H new ATOM 0 HE3 LYS A 8 9.370 -9.153 5.231 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 10.496 -10.527 3.574 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 9.022 -9.962 2.948 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 10.482 -9.252 2.453 1.00 25.00 H new ATOM 135 N LYS A 9 12.245 -3.461 6.921 1.00 25.00 N ATOM 136 CA LYS A 9 13.550 -3.118 7.497 1.00 25.00 C ATOM 137 C LYS A 9 13.408 -2.894 9.002 1.00 25.00 C ATOM 138 O LYS A 9 14.267 -3.325 9.783 1.00 25.00 O ATOM 139 CB LYS A 9 14.142 -1.873 6.831 1.00 25.00 C ATOM 140 CG LYS A 9 14.568 -2.108 5.378 1.00 25.00 C ATOM 141 CD LYS A 9 15.241 -0.870 4.764 1.00 25.00 C ATOM 142 CE LYS A 9 14.221 0.246 4.546 1.00 25.00 C ATOM 143 NZ LYS A 9 14.730 1.457 3.836 1.00 25.00 N ATOM 0 H LYS A 9 11.830 -2.741 6.329 1.00 25.00 H new ATOM 0 HA LYS A 9 14.232 -3.949 7.317 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.407 -1.069 6.861 1.00 25.00 H new ATOM 0 HB3 LYS A 9 15.005 -1.538 7.406 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.256 -2.953 5.335 1.00 25.00 H new ATOM 0 HG3 LYS A 9 13.695 -2.377 4.784 1.00 25.00 H new ATOM 0 HD2 LYS A 9 16.037 -0.519 5.421 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.706 -1.136 3.814 1.00 25.00 H new ATOM 0 HE2 LYS A 9 13.382 -0.159 3.980 1.00 25.00 H new ATOM 0 HE3 LYS A 9 13.832 0.553 5.517 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 13.962 2.151 3.739 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 15.510 1.877 4.381 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 15.073 1.187 2.892 1.00 25.00 H new ATOM 157 N LEU A 10 12.325 -2.244 9.415 1.00 25.00 N ATOM 158 CA LEU A 10 12.070 -1.996 10.839 1.00 25.00 C ATOM 159 C LEU A 10 11.565 -3.261 11.558 1.00 25.00 C ATOM 160 O LEU A 10 11.734 -3.392 12.760 1.00 25.00 O ATOM 161 CB LEU A 10 11.149 -0.776 11.034 1.00 25.00 C ATOM 162 CG LEU A 10 9.616 -0.914 11.070 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.102 -1.135 12.489 1.00 25.00 C ATOM 164 CD2 LEU A 10 8.984 0.356 10.513 1.00 25.00 C ATOM 0 H LEU A 10 11.608 -1.878 8.789 1.00 25.00 H new ATOM 0 HA LEU A 10 13.018 -1.745 11.314 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.445 -0.304 11.971 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.384 -0.073 10.235 1.00 25.00 H new ATOM 0 HG LEU A 10 9.344 -1.780 10.467 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.016 -1.227 12.472 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.538 -2.048 12.896 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.384 -0.288 13.114 1.00 25.00 H new ATOM 0 HD21 LEU A 10 7.898 0.263 10.537 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.288 1.210 11.119 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.313 0.505 9.485 1.00 25.00 H new ATOM 176 N LYS A 11 11.036 -4.231 10.815 1.00 25.00 N ATOM 177 CA LYS A 11 10.641 -5.538 11.384 1.00 25.00 C ATOM 178 C LYS A 11 11.810 -6.200 12.098 1.00 25.00 C ATOM 179 O LYS A 11 11.630 -6.963 13.026 1.00 25.00 O ATOM 180 CB LYS A 11 10.120 -6.490 10.297 1.00 25.00 C ATOM 181 CG LYS A 11 9.491 -7.775 10.868 1.00 25.00 C ATOM 182 CD LYS A 11 9.259 -8.832 9.798 1.00 25.00 C ATOM 183 CE LYS A 11 8.861 -10.171 10.432 1.00 25.00 C ATOM 184 NZ LYS A 11 7.585 -10.090 11.226 1.00 25.00 N ATOM 0 H LYS A 11 10.867 -4.145 9.813 1.00 25.00 H new ATOM 0 HA LYS A 11 9.842 -5.341 12.099 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.379 -5.969 9.691 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.942 -6.759 9.634 1.00 25.00 H new ATOM 0 HG2 LYS A 11 10.142 -8.182 11.642 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.542 -7.531 11.345 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.476 -8.500 9.116 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.164 -8.960 9.205 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.747 -10.919 9.647 1.00 25.00 H new ATOM 0 HE3 LYS A 11 9.666 -10.512 11.083 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.349 -11.031 11.601 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.709 -9.423 12.015 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 6.814 -9.760 10.611 1.00 25.00 H new ATOM 198 N LYS A 12 13.019 -5.870 11.686 1.00 25.00 N ATOM 199 CA LYS A 12 14.219 -6.373 12.346 1.00 25.00 C ATOM 200 C LYS A 12 14.246 -5.988 13.833 1.00 25.00 C ATOM 201 O LYS A 12 14.712 -6.753 14.659 1.00 25.00 O ATOM 202 CB LYS A 12 15.432 -5.808 11.612 1.00 25.00 C ATOM 203 CG LYS A 12 16.762 -6.410 12.012 1.00 25.00 C ATOM 204 CD LYS A 12 17.883 -6.034 11.020 1.00 25.00 C ATOM 205 CE LYS A 12 18.218 -4.523 11.028 1.00 25.00 C ATOM 206 NZ LYS A 12 17.359 -3.705 10.077 1.00 25.00 N ATOM 0 H LYS A 12 13.201 -5.253 10.894 1.00 25.00 H new ATOM 0 HA LYS A 12 14.230 -7.462 12.307 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.291 -5.956 10.541 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.472 -4.732 11.782 1.00 25.00 H new ATOM 0 HG2 LYS A 12 17.031 -6.067 13.011 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.670 -7.495 12.062 1.00 25.00 H new ATOM 0 HD2 LYS A 12 18.781 -6.601 11.264 1.00 25.00 H new ATOM 0 HD3 LYS A 12 17.584 -6.329 10.014 1.00 25.00 H new ATOM 0 HE2 LYS A 12 18.094 -4.137 12.040 1.00 25.00 H new ATOM 0 HE3 LYS A 12 19.267 -4.390 10.763 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 17.931 -2.943 9.661 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 16.997 -4.320 9.320 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 16.560 -3.292 10.599 1.00 25.00 H new ATOM 220 N ILE A 13 13.728 -4.811 14.150 1.00 25.00 N ATOM 221 CA ILE A 13 13.632 -4.332 15.529 1.00 25.00 C ATOM 222 C ILE A 13 12.461 -5.042 16.227 1.00 25.00 C ATOM 223 O ILE A 13 12.528 -5.367 17.393 1.00 25.00 O ATOM 224 CB ILE A 13 13.398 -2.782 15.563 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.490 -2.054 14.740 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.391 -2.265 17.024 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.197 -0.563 14.491 1.00 25.00 C ATOM 0 H ILE A 13 13.360 -4.156 13.460 1.00 25.00 H new ATOM 0 HA ILE A 13 14.567 -4.552 16.045 1.00 25.00 H new ATOM 0 HB ILE A 13 12.426 -2.570 15.117 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.443 -2.144 15.261 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.602 -2.557 13.780 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.227 -1.187 17.028 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.592 -2.755 17.580 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.349 -2.488 17.494 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.008 -0.125 13.909 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.261 -0.463 13.942 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.115 -0.044 15.446 1.00 25.00 H new ATOM 239 N ILE A 14 11.394 -5.298 15.478 1.00 25.00 N ATOM 240 CA ILE A 14 10.193 -5.975 16.012 1.00 25.00 C ATOM 241 C ILE A 14 10.559 -7.395 16.456 1.00 25.00 C ATOM 242 O ILE A 14 10.008 -7.940 17.407 1.00 25.00 O ATOM 243 CB ILE A 14 9.050 -6.031 14.922 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.643 -4.594 14.542 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.809 -6.826 15.421 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.504 -4.491 13.492 1.00 25.00 C ATOM 0 H ILE A 14 11.326 -5.049 14.491 1.00 25.00 H new ATOM 0 HA ILE A 14 9.825 -5.408 16.867 1.00 25.00 H new ATOM 0 HB ILE A 14 9.437 -6.554 14.048 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.332 -4.069 15.446 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.520 -4.074 14.157 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.048 -6.840 14.641 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.103 -7.848 15.659 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.405 -6.348 16.313 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.289 -3.442 13.290 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.814 -4.982 12.569 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.608 -4.977 13.878 1.00 25.00 H new ATOM 258 N ALA A 15 11.515 -7.976 15.750 1.00 25.00 N ATOM 259 CA ALA A 15 11.991 -9.320 16.046 1.00 25.00 C ATOM 260 C ALA A 15 12.915 -9.384 17.278 1.00 25.00 C ATOM 261 O ALA A 15 13.342 -10.475 17.672 1.00 25.00 O ATOM 262 CB ALA A 15 12.722 -9.876 14.812 1.00 25.00 C ATOM 0 H ALA A 15 11.982 -7.533 14.959 1.00 25.00 H new ATOM 0 HA ALA A 15 11.118 -9.927 16.287 1.00 25.00 H new ATOM 0 HB1 ALA A 15 13.082 -10.883 15.025 1.00 25.00 H new ATOM 0 HB2 ALA A 15 12.035 -9.908 13.966 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.567 -9.232 14.569 1.00 25.00 H new