USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=2 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.241 1.745 1.915 1.00 25.00 N ATOM 30 CA LEU A 3 5.500 1.665 3.350 1.00 25.00 C ATOM 31 C LEU A 3 6.117 0.323 3.692 1.00 25.00 C ATOM 32 O LEU A 3 7.003 0.251 4.522 1.00 25.00 O ATOM 33 CB LEU A 3 4.202 1.846 4.152 1.00 25.00 C ATOM 34 CG LEU A 3 4.317 1.800 5.697 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.288 2.859 6.233 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.935 2.019 6.305 1.00 25.00 C ATOM 0 HA LEU A 3 6.191 2.465 3.614 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.763 2.804 3.873 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.501 1.071 3.841 1.00 25.00 H new ATOM 0 HG LEU A 3 4.709 0.823 5.978 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.338 2.790 7.320 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.279 2.689 5.813 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.938 3.851 5.948 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.007 1.988 7.392 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.551 2.990 5.994 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.259 1.235 5.964 1.00 25.00 H new ATOM 48 N SER A 4 5.662 -0.736 3.040 1.00 25.00 N ATOM 49 CA SER A 4 6.108 -2.092 3.355 1.00 25.00 C ATOM 50 C SER A 4 7.610 -2.289 3.168 1.00 25.00 C ATOM 51 O SER A 4 8.238 -3.067 3.891 1.00 25.00 O ATOM 52 CB SER A 4 5.354 -3.086 2.479 1.00 25.00 C ATOM 53 OG SER A 4 3.961 -2.819 2.531 1.00 25.00 O ATOM 0 H SER A 4 4.979 -0.685 2.284 1.00 25.00 H new ATOM 0 HA SER A 4 5.895 -2.261 4.410 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.708 -3.018 1.450 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.551 -4.103 2.817 1.00 25.00 H new ATOM 0 HG SER A 4 3.484 -3.460 1.964 1.00 25.00 H new ATOM 59 N SER A 5 8.195 -1.561 2.227 1.00 25.00 N ATOM 60 CA SER A 5 9.627 -1.658 1.967 1.00 25.00 C ATOM 61 C SER A 5 10.435 -1.123 3.146 1.00 25.00 C ATOM 62 O SER A 5 11.480 -1.667 3.494 1.00 25.00 O ATOM 63 CB SER A 5 9.971 -0.876 0.703 1.00 25.00 C ATOM 64 OG SER A 5 9.158 -1.315 -0.373 1.00 25.00 O ATOM 0 H SER A 5 7.702 -0.897 1.631 1.00 25.00 H new ATOM 0 HA SER A 5 9.883 -2.708 1.829 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.820 0.190 0.872 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.023 -1.014 0.455 1.00 25.00 H new ATOM 0 HG SER A 5 9.383 -0.808 -1.181 1.00 25.00 H new ATOM 70 N LEU A 6 9.941 -0.068 3.776 1.00 25.00 N ATOM 71 CA LEU A 6 10.564 0.471 4.981 1.00 25.00 C ATOM 72 C LEU A 6 10.178 -0.389 6.184 1.00 25.00 C ATOM 73 O LEU A 6 10.985 -0.654 7.071 1.00 25.00 O ATOM 74 CB LEU A 6 10.093 1.914 5.202 1.00 25.00 C ATOM 75 CG LEU A 6 10.653 2.619 6.447 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.184 2.729 6.410 1.00 25.00 C ATOM 77 CD2 LEU A 6 10.039 4.008 6.563 1.00 25.00 C ATOM 0 H LEU A 6 9.107 0.435 3.473 1.00 25.00 H new ATOM 0 HA LEU A 6 11.648 0.461 4.865 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.361 2.502 4.324 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.005 1.915 5.266 1.00 25.00 H new ATOM 0 HG LEU A 6 10.390 2.017 7.317 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.534 3.234 7.310 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.619 1.731 6.361 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.487 3.300 5.532 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.436 4.509 7.446 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.285 4.590 5.675 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.956 3.921 6.651 1.00 25.00 H new ATOM 89 N TRP A 7 8.926 -0.812 6.204 1.00 25.00 N ATOM 90 CA TRP A 7 8.363 -1.552 7.322 1.00 25.00 C ATOM 91 C TRP A 7 9.119 -2.844 7.617 1.00 25.00 C ATOM 92 O TRP A 7 9.433 -3.140 8.760 1.00 25.00 O ATOM 93 CB TRP A 7 6.895 -1.856 7.037 1.00 25.00 C ATOM 94 CG TRP A 7 6.167 -2.312 8.228 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.404 -1.565 9.054 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.120 -3.645 8.757 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.886 -2.309 10.068 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.314 -3.604 9.929 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.681 -4.873 8.361 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.071 -4.750 10.712 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.437 -6.021 9.136 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.641 -5.949 10.305 1.00 25.00 C ATOM 0 H TRP A 7 8.267 -0.651 5.442 1.00 25.00 H new ATOM 0 HA TRP A 7 8.455 -0.926 8.210 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.413 -0.961 6.643 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.831 -2.620 6.263 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.227 -0.507 8.926 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.279 -1.961 10.810 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.292 -4.933 7.472 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.460 -4.697 11.601 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.861 -6.968 8.836 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.474 -6.842 10.890 1.00 25.00 H new ATOM 113 N LYS A 8 9.455 -3.611 6.592 1.00 25.00 N ATOM 114 CA LYS A 8 10.191 -4.858 6.822 1.00 25.00 C ATOM 115 C LYS A 8 11.613 -4.601 7.324 1.00 25.00 C ATOM 116 O LYS A 8 12.197 -5.447 7.988 1.00 25.00 O ATOM 117 CB LYS A 8 10.185 -5.745 5.583 1.00 25.00 C ATOM 118 CG LYS A 8 8.863 -6.508 5.412 1.00 25.00 C ATOM 119 CD LYS A 8 8.959 -7.471 4.229 1.00 25.00 C ATOM 120 CE LYS A 8 7.665 -8.260 4.024 1.00 25.00 C ATOM 121 NZ LYS A 8 7.581 -9.469 4.926 1.00 25.00 N ATOM 0 H LYS A 8 9.240 -3.406 5.616 1.00 25.00 H new ATOM 0 HA LYS A 8 9.669 -5.396 7.613 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.363 -5.131 4.700 1.00 25.00 H new ATOM 0 HB3 LYS A 8 11.007 -6.458 5.647 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.633 -7.061 6.323 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.046 -5.804 5.252 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.189 -6.910 3.323 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.784 -8.164 4.392 1.00 25.00 H new ATOM 0 HE2 LYS A 8 6.811 -7.609 4.213 1.00 25.00 H new ATOM 0 HE3 LYS A 8 7.598 -8.580 2.984 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.687 -9.971 4.751 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.380 -10.105 4.729 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 7.618 -9.164 5.920 1.00 25.00 H new ATOM 135 N LYS A 9 12.168 -3.428 7.048 1.00 25.00 N ATOM 136 CA LYS A 9 13.486 -3.079 7.597 1.00 25.00 C ATOM 137 C LYS A 9 13.380 -2.841 9.104 1.00 25.00 C ATOM 138 O LYS A 9 14.198 -3.344 9.867 1.00 25.00 O ATOM 139 CB LYS A 9 14.070 -1.845 6.903 1.00 25.00 C ATOM 140 CG LYS A 9 14.311 -2.057 5.419 1.00 25.00 C ATOM 141 CD LYS A 9 14.810 -0.788 4.749 1.00 25.00 C ATOM 142 CE LYS A 9 14.952 -1.003 3.245 1.00 25.00 C ATOM 143 NZ LYS A 9 15.466 0.227 2.550 1.00 25.00 N ATOM 0 H LYS A 9 11.743 -2.711 6.461 1.00 25.00 H new ATOM 0 HA LYS A 9 14.161 -3.915 7.414 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.391 -1.003 7.038 1.00 25.00 H new ATOM 0 HB3 LYS A 9 15.011 -1.576 7.383 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.040 -2.855 5.278 1.00 25.00 H new ATOM 0 HG3 LYS A 9 13.386 -2.382 4.942 1.00 25.00 H new ATOM 0 HD2 LYS A 9 14.116 0.030 4.942 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.771 -0.498 5.174 1.00 25.00 H new ATOM 0 HE2 LYS A 9 15.631 -1.835 3.060 1.00 25.00 H new ATOM 0 HE3 LYS A 9 13.985 -1.280 2.825 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 15.549 0.041 1.530 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 14.806 1.015 2.706 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 16.400 0.477 2.933 1.00 25.00 H new ATOM 157 N LEU A 10 12.357 -2.114 9.542 1.00 25.00 N ATOM 158 CA LEU A 10 12.162 -1.863 10.980 1.00 25.00 C ATOM 159 C LEU A 10 11.661 -3.123 11.693 1.00 25.00 C ATOM 160 O LEU A 10 11.862 -3.281 12.895 1.00 25.00 O ATOM 161 CB LEU A 10 11.266 -0.634 11.241 1.00 25.00 C ATOM 162 CG LEU A 10 9.832 -0.554 10.689 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.820 -1.344 11.517 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.400 0.909 10.633 1.00 25.00 C ATOM 0 H LEU A 10 11.654 -1.690 8.937 1.00 25.00 H new ATOM 0 HA LEU A 10 13.134 -1.617 11.408 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.196 -0.516 12.322 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.801 0.235 10.860 1.00 25.00 H new ATOM 0 HG LEU A 10 9.847 -1.002 9.695 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.830 -1.245 11.073 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.106 -2.396 11.535 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.801 -0.956 12.535 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.384 0.974 10.243 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.431 1.336 11.635 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.075 1.463 9.981 1.00 25.00 H new ATOM 176 N LYS A 11 11.086 -4.054 10.937 1.00 25.00 N ATOM 177 CA LYS A 11 10.683 -5.366 11.471 1.00 25.00 C ATOM 178 C LYS A 11 11.855 -6.079 12.137 1.00 25.00 C ATOM 179 O LYS A 11 11.666 -6.889 13.023 1.00 25.00 O ATOM 180 CB LYS A 11 10.126 -6.256 10.362 1.00 25.00 C ATOM 181 CG LYS A 11 9.341 -7.462 10.868 1.00 25.00 C ATOM 182 CD LYS A 11 9.139 -8.474 9.756 1.00 25.00 C ATOM 183 CE LYS A 11 8.243 -9.611 10.218 1.00 25.00 C ATOM 184 NZ LYS A 11 8.082 -10.615 9.117 1.00 25.00 N ATOM 0 H LYS A 11 10.885 -3.929 9.945 1.00 25.00 H new ATOM 0 HA LYS A 11 9.909 -5.184 12.216 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.479 -5.657 9.721 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.952 -6.607 9.743 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.874 -7.927 11.698 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.374 -7.138 11.252 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.695 -7.985 8.889 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.104 -8.871 9.439 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.673 -10.089 11.098 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.268 -9.221 10.511 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.468 -11.390 9.441 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.653 -10.156 8.288 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 9.014 -10.997 8.857 1.00 25.00 H new ATOM 198 N LYS A 12 13.072 -5.765 11.718 1.00 25.00 N ATOM 199 CA LYS A 12 14.271 -6.344 12.328 1.00 25.00 C ATOM 200 C LYS A 12 14.332 -6.088 13.837 1.00 25.00 C ATOM 201 O LYS A 12 14.846 -6.908 14.588 1.00 25.00 O ATOM 202 CB LYS A 12 15.514 -5.777 11.634 1.00 25.00 C ATOM 203 CG LYS A 12 16.816 -6.480 11.986 1.00 25.00 C ATOM 204 CD LYS A 12 17.979 -5.865 11.218 1.00 25.00 C ATOM 205 CE LYS A 12 19.279 -6.608 11.504 1.00 25.00 C ATOM 206 NZ LYS A 12 20.437 -5.988 10.768 1.00 25.00 N ATOM 0 H LYS A 12 13.261 -5.112 10.957 1.00 25.00 H new ATOM 0 HA LYS A 12 14.234 -7.425 12.194 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.368 -5.832 10.555 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.606 -4.721 11.890 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.999 -6.403 13.058 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.738 -7.542 11.751 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.768 -5.893 10.149 1.00 25.00 H new ATOM 0 HD3 LYS A 12 18.087 -4.816 11.494 1.00 25.00 H new ATOM 0 HE2 LYS A 12 19.479 -6.597 12.576 1.00 25.00 H new ATOM 0 HE3 LYS A 12 19.176 -7.652 11.210 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 21.307 -6.515 10.983 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 20.256 -6.021 9.744 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 20.549 -4.998 11.068 1.00 25.00 H new ATOM 220 N ILE A 13 13.824 -4.946 14.267 1.00 25.00 N ATOM 221 CA ILE A 13 13.758 -4.618 15.688 1.00 25.00 C ATOM 222 C ILE A 13 12.601 -5.391 16.338 1.00 25.00 C ATOM 223 O ILE A 13 12.699 -5.848 17.461 1.00 25.00 O ATOM 224 CB ILE A 13 13.530 -3.082 15.890 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.592 -2.261 15.114 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.544 -2.713 17.390 1.00 25.00 C ATOM 227 CD1 ILE A 13 16.074 -2.526 15.503 1.00 25.00 C ATOM 0 H ILE A 13 13.448 -4.224 13.652 1.00 25.00 H new ATOM 0 HA ILE A 13 14.703 -4.898 16.154 1.00 25.00 H new ATOM 0 HB ILE A 13 12.547 -2.833 15.490 1.00 25.00 H new ATOM 0 HG12 ILE A 13 14.474 -2.465 14.050 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.382 -1.201 15.261 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.384 -1.641 17.502 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.751 -3.255 17.905 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.508 -2.983 17.822 1.00 25.00 H new ATOM 0 HD11 ILE A 13 16.727 -1.898 14.897 1.00 25.00 H new ATOM 0 HD12 ILE A 13 16.221 -2.292 16.557 1.00 25.00 H new ATOM 0 HD13 ILE A 13 16.314 -3.575 15.328 1.00 25.00 H new ATOM 239 N ILE A 14 11.501 -5.515 15.607 1.00 25.00 N ATOM 240 CA ILE A 14 10.273 -6.156 16.118 1.00 25.00 C ATOM 241 C ILE A 14 10.494 -7.648 16.369 1.00 25.00 C ATOM 242 O ILE A 14 9.980 -8.222 17.321 1.00 25.00 O ATOM 243 CB ILE A 14 9.090 -5.967 15.094 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.835 -4.460 14.874 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.789 -6.668 15.588 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.721 -4.124 13.855 1.00 25.00 C ATOM 0 H ILE A 14 11.424 -5.180 14.647 1.00 25.00 H new ATOM 0 HA ILE A 14 10.017 -5.677 17.063 1.00 25.00 H new ATOM 0 HB ILE A 14 9.376 -6.432 14.150 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.578 -4.007 15.832 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.763 -3.995 14.541 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.994 -6.517 14.857 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.974 -7.736 15.708 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.487 -6.243 16.545 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.619 -3.042 13.771 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.981 -4.540 12.882 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.777 -4.552 14.193 1.00 25.00 H new ATOM 258 N ALA A 15 11.264 -8.268 15.491 1.00 25.00 N ATOM 259 CA ALA A 15 11.550 -9.698 15.567 1.00 25.00 C ATOM 260 C ALA A 15 12.599 -10.037 16.640 1.00 25.00 C ATOM 261 O ALA A 15 13.047 -11.184 16.732 1.00 25.00 O ATOM 262 CB ALA A 15 12.029 -10.190 14.192 1.00 25.00 C ATOM 0 H ALA A 15 11.711 -7.798 14.704 1.00 25.00 H new ATOM 0 HA ALA A 15 10.629 -10.205 15.855 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.244 -11.257 14.242 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.251 -10.011 13.450 1.00 25.00 H new ATOM 0 HB3 ALA A 15 12.932 -9.651 13.907 1.00 25.00 H new