USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 LYS NZ :NH3+ 159:sc= -0.111 (180deg=-0.27) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -127:sc= -0.0347 (180deg=-0.508) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.221 0.396 -0.980 1.00 0.00 N ATOM 23 CA LEU A 2 7.289 1.533 -1.228 1.00 0.00 C ATOM 24 C LEU A 2 5.976 1.017 -1.822 1.00 0.00 C ATOM 25 O LEU A 2 4.901 1.392 -1.398 1.00 0.00 O ATOM 26 CB LEU A 2 8.016 2.430 -2.230 1.00 0.00 C ATOM 27 CG LEU A 2 9.212 3.095 -1.546 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.149 3.678 -2.603 1.00 0.00 C ATOM 29 CD2 LEU A 2 8.715 4.217 -0.630 1.00 0.00 C ATOM 0 HA LEU A 2 7.036 2.068 -0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.353 1.841 -3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.335 3.189 -2.615 1.00 0.00 H new ATOM 0 HG LEU A 2 9.750 2.353 -0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.000 4.151 -2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.503 2.880 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.613 4.419 -3.195 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.566 4.692 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.176 4.957 -1.221 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.049 3.801 0.126 1.00 0.00 H new ATOM 41 N GLY A 3 6.056 0.155 -2.798 1.00 0.00 N ATOM 42 CA GLY A 3 4.813 -0.388 -3.417 1.00 0.00 C ATOM 43 C GLY A 3 3.988 -1.109 -2.350 1.00 0.00 C ATOM 44 O GLY A 3 2.775 -1.152 -2.414 1.00 0.00 O ATOM 0 H GLY A 3 6.928 -0.197 -3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.230 0.420 -3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.066 -1.076 -4.224 1.00 0.00 H new ATOM 48 N LYS A 4 4.636 -1.675 -1.369 1.00 0.00 N ATOM 49 CA LYS A 4 3.887 -2.392 -0.298 1.00 0.00 C ATOM 50 C LYS A 4 2.975 -1.416 0.448 1.00 0.00 C ATOM 51 O LYS A 4 1.893 -1.764 0.877 1.00 0.00 O ATOM 52 CB LYS A 4 4.962 -2.944 0.638 1.00 0.00 C ATOM 53 CG LYS A 4 5.701 -4.090 -0.055 1.00 0.00 C ATOM 54 CD LYS A 4 5.203 -5.427 0.497 1.00 0.00 C ATOM 55 CE LYS A 4 5.844 -5.688 1.862 1.00 0.00 C ATOM 56 NZ LYS A 4 4.705 -5.726 2.820 1.00 0.00 N ATOM 0 H LYS A 4 5.650 -1.672 -1.263 1.00 0.00 H new ATOM 0 HA LYS A 4 3.251 -3.183 -0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.664 -2.155 0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.507 -3.297 1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.536 -4.045 -1.131 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.775 -3.995 0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.117 -5.412 0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.452 -6.233 -0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.395 -6.628 1.866 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.553 -4.902 2.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.991 -6.236 3.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.429 -4.755 3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.898 -6.213 2.381 1.00 0.00 H new ATOM 70 N ILE A 5 3.403 -0.195 0.598 1.00 0.00 N ATOM 71 CA ILE A 5 2.562 0.808 1.310 1.00 0.00 C ATOM 72 C ILE A 5 1.378 1.208 0.431 1.00 0.00 C ATOM 73 O ILE A 5 0.233 1.103 0.822 1.00 0.00 O ATOM 74 CB ILE A 5 3.487 2.003 1.548 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.437 1.688 2.706 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.652 3.236 1.896 1.00 0.00 C ATOM 77 CD1 ILE A 5 5.573 2.713 2.728 1.00 0.00 C ATOM 0 H ILE A 5 4.300 0.153 0.258 1.00 0.00 H new ATOM 0 HA ILE A 5 2.152 0.423 2.244 1.00 0.00 H new ATOM 0 HB ILE A 5 4.065 2.200 0.645 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.895 1.710 3.651 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.842 0.682 2.594 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.312 4.087 2.065 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.974 3.461 1.072 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.073 3.041 2.799 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.250 2.489 3.553 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.121 2.669 1.787 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.159 3.712 2.860 1.00 0.00 H new ATOM 89 N TRP A 6 1.650 1.663 -0.757 1.00 0.00 N ATOM 90 CA TRP A 6 0.552 2.071 -1.677 1.00 0.00 C ATOM 91 C TRP A 6 -0.380 0.887 -1.947 1.00 0.00 C ATOM 92 O TRP A 6 -1.553 1.054 -2.214 1.00 0.00 O ATOM 93 CB TRP A 6 1.270 2.494 -2.953 1.00 0.00 C ATOM 94 CG TRP A 6 2.379 3.427 -2.601 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.680 3.231 -2.905 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.312 4.681 -1.867 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.417 4.285 -2.405 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.619 5.209 -1.760 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.254 5.405 -1.293 1.00 0.00 C ATOM 100 CZ2 TRP A 6 3.868 6.415 -1.104 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.499 6.620 -0.632 1.00 0.00 C ATOM 102 CH2 TRP A 6 2.805 7.124 -0.539 1.00 0.00 C ATOM 0 H TRP A 6 2.591 1.771 -1.134 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.069 2.868 -1.267 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.664 1.619 -3.471 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.572 2.980 -3.634 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.078 2.388 -3.450 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.429 4.371 -2.500 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.245 5.025 -1.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.875 6.798 -1.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.678 7.169 -0.194 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.988 8.059 -0.031 1.00 0.00 H new ATOM 113 N LYS A 7 0.136 -0.309 -1.879 1.00 0.00 N ATOM 114 CA LYS A 7 -0.719 -1.505 -2.131 1.00 0.00 C ATOM 115 C LYS A 7 -1.412 -1.940 -0.837 1.00 0.00 C ATOM 116 O LYS A 7 -2.414 -2.626 -0.859 1.00 0.00 O ATOM 117 CB LYS A 7 0.248 -2.587 -2.613 1.00 0.00 C ATOM 118 CG LYS A 7 -0.513 -3.900 -2.811 1.00 0.00 C ATOM 119 CD LYS A 7 0.398 -5.077 -2.461 1.00 0.00 C ATOM 120 CE LYS A 7 -0.455 -6.317 -2.184 1.00 0.00 C ATOM 121 NZ LYS A 7 0.295 -7.445 -2.805 1.00 0.00 N ATOM 0 H LYS A 7 1.112 -0.511 -1.660 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.505 -1.307 -2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.716 -2.281 -3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.049 -2.724 -1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.402 -3.915 -2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.852 -3.984 -3.844 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.088 -5.273 -3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.003 -4.835 -1.587 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.589 -6.473 -1.114 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.450 -6.217 -2.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.227 -8.332 -2.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.401 -7.272 -3.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.235 -7.520 -2.367 1.00 0.00 H new ATOM 135 N GLY A 8 -0.885 -1.547 0.290 1.00 0.00 N ATOM 136 CA GLY A 8 -1.514 -1.938 1.583 1.00 0.00 C ATOM 137 C GLY A 8 -2.646 -0.965 1.915 1.00 0.00 C ATOM 138 O GLY A 8 -3.656 -1.340 2.475 1.00 0.00 O ATOM 0 H GLY A 8 -0.046 -0.972 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.902 -2.955 1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.769 -1.931 2.379 1.00 0.00 H new ATOM 142 N ILE A 9 -2.484 0.282 1.573 1.00 0.00 N ATOM 143 CA ILE A 9 -3.552 1.281 1.868 1.00 0.00 C ATOM 144 C ILE A 9 -4.722 1.104 0.899 1.00 0.00 C ATOM 145 O ILE A 9 -5.859 1.386 1.224 1.00 0.00 O ATOM 146 CB ILE A 9 -2.887 2.642 1.665 1.00 0.00 C ATOM 147 CG1 ILE A 9 -1.814 2.851 2.735 1.00 0.00 C ATOM 148 CG2 ILE A 9 -3.940 3.745 1.777 1.00 0.00 C ATOM 149 CD1 ILE A 9 -0.520 3.333 2.077 1.00 0.00 C ATOM 0 H ILE A 9 -1.659 0.654 1.102 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.955 1.171 2.875 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.427 2.677 0.678 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.155 3.582 3.468 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.636 1.920 3.272 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.467 4.716 1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.705 3.597 1.014 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.401 3.709 2.764 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.243 3.481 2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.176 2.587 1.361 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.704 4.275 1.560 1.00 0.00 H new ATOM 161 N LYS A 10 -4.454 0.642 -0.290 1.00 0.00 N ATOM 162 CA LYS A 10 -5.549 0.449 -1.282 1.00 0.00 C ATOM 163 C LYS A 10 -6.215 -0.915 -1.078 1.00 0.00 C ATOM 164 O LYS A 10 -7.368 -1.109 -1.407 1.00 0.00 O ATOM 165 CB LYS A 10 -4.862 0.509 -2.647 1.00 0.00 C ATOM 166 CG LYS A 10 -3.994 -0.735 -2.838 1.00 0.00 C ATOM 167 CD LYS A 10 -3.382 -0.723 -4.240 1.00 0.00 C ATOM 168 CE LYS A 10 -4.480 -0.957 -5.280 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.784 -2.412 -5.196 1.00 0.00 N ATOM 0 H LYS A 10 -3.522 0.389 -0.619 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.331 1.202 -1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.608 0.569 -3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.249 1.407 -2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.205 -0.759 -2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.594 -1.634 -2.700 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.889 0.232 -4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.619 -1.497 -4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.363 -0.356 -5.064 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.143 -0.681 -6.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.716 -2.836 -6.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.102 -2.873 -4.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.747 -2.545 -4.826 1.00 0.00 H new ATOM 183 N SER A 11 -5.497 -1.861 -0.538 1.00 0.00 N ATOM 184 CA SER A 11 -6.089 -3.212 -0.315 1.00 0.00 C ATOM 185 C SER A 11 -7.154 -3.148 0.781 1.00 0.00 C ATOM 186 O SER A 11 -8.169 -3.814 0.717 1.00 0.00 O ATOM 187 CB SER A 11 -4.919 -4.089 0.126 1.00 0.00 C ATOM 188 OG SER A 11 -5.387 -5.069 1.044 1.00 0.00 O ATOM 0 H SER A 11 -4.527 -1.758 -0.241 1.00 0.00 H new ATOM 0 HA SER A 11 -6.576 -3.602 -1.209 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.465 -4.572 -0.739 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.146 -3.477 0.592 1.00 0.00 H new ATOM 0 HG SER A 11 -4.639 -5.635 1.328 1.00 0.00 H new ATOM 194 N LEU A 12 -6.929 -2.352 1.788 1.00 0.00 N ATOM 195 CA LEU A 12 -7.925 -2.244 2.891 1.00 0.00 C ATOM 196 C LEU A 12 -9.007 -1.222 2.530 1.00 0.00 C ATOM 197 O LEU A 12 -10.175 -1.422 2.798 1.00 0.00 O ATOM 198 CB LEU A 12 -7.122 -1.772 4.105 1.00 0.00 C ATOM 199 CG LEU A 12 -8.010 -1.799 5.351 1.00 0.00 C ATOM 200 CD1 LEU A 12 -9.019 -0.652 5.282 1.00 0.00 C ATOM 201 CD2 LEU A 12 -8.758 -3.132 5.417 1.00 0.00 C ATOM 0 H LEU A 12 -6.098 -1.771 1.896 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.434 -3.189 3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.254 -2.414 4.251 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.747 -0.763 3.935 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.390 -1.686 6.241 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.652 -0.670 6.169 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.487 0.298 5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.638 -0.765 4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.390 -3.151 6.305 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.378 -3.246 4.528 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.040 -3.950 5.466 1.00 0.00 H new ATOM 213 N PHE A 13 -8.628 -0.131 1.924 1.00 0.00 N ATOM 214 CA PHE A 13 -9.638 0.899 1.546 1.00 0.00 C ATOM 215 C PHE A 13 -10.589 0.342 0.483 1.00 0.00 C ATOM 216 O PHE A 13 -10.485 0.672 -0.681 1.00 0.00 O ATOM 217 CB PHE A 13 -8.826 2.065 0.982 1.00 0.00 C ATOM 218 CG PHE A 13 -9.764 3.153 0.514 1.00 0.00 C ATOM 219 CD1 PHE A 13 -10.599 3.801 1.432 1.00 0.00 C ATOM 220 CD2 PHE A 13 -9.799 3.512 -0.839 1.00 0.00 C ATOM 221 CE1 PHE A 13 -11.469 4.808 0.999 1.00 0.00 C ATOM 222 CE2 PHE A 13 -10.668 4.521 -1.273 1.00 0.00 C ATOM 223 CZ PHE A 13 -11.504 5.168 -0.353 1.00 0.00 C ATOM 0 H PHE A 13 -7.665 0.092 1.674 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.252 1.204 2.393 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.152 2.455 1.745 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.206 1.723 0.153 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.572 3.523 2.475 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.156 3.011 -1.548 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -12.113 5.307 1.708 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.694 4.800 -2.316 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.176 5.945 -0.687 1.00 0.00 H new