USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=3 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+ 159:sc= 0.809 (180deg=0.482) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 4.731 1.608 2.192 1.00 25.00 N ATOM 30 CA LEU A 3 5.411 1.598 3.487 1.00 25.00 C ATOM 31 C LEU A 3 6.084 0.256 3.773 1.00 25.00 C ATOM 32 O LEU A 3 7.047 0.201 4.522 1.00 25.00 O ATOM 33 CB LEU A 3 4.389 1.909 4.599 1.00 25.00 C ATOM 34 CG LEU A 3 4.876 1.956 6.067 1.00 25.00 C ATOM 35 CD1 LEU A 3 6.000 2.980 6.268 1.00 25.00 C ATOM 36 CD2 LEU A 3 3.700 2.307 6.973 1.00 25.00 C ATOM 0 HA LEU A 3 6.192 2.358 3.461 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.936 2.874 4.371 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.597 1.162 4.538 1.00 25.00 H new ATOM 0 HG LEU A 3 5.275 0.974 6.320 1.00 25.00 H new ATOM 0 HD11 LEU A 3 6.311 2.979 7.313 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.849 2.717 5.637 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.640 3.973 5.997 1.00 25.00 H new ATOM 0 HD21 LEU A 3 4.037 2.342 8.009 1.00 25.00 H new ATOM 0 HD22 LEU A 3 3.300 3.280 6.689 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.922 1.550 6.869 1.00 25.00 H new ATOM 48 N SER A 4 5.572 -0.820 3.190 1.00 25.00 N ATOM 49 CA SER A 4 6.049 -2.174 3.492 1.00 25.00 C ATOM 50 C SER A 4 7.555 -2.395 3.312 1.00 25.00 C ATOM 51 O SER A 4 8.146 -3.195 4.036 1.00 25.00 O ATOM 52 CB SER A 4 5.298 -3.184 2.626 1.00 25.00 C ATOM 53 OG SER A 4 5.483 -2.893 1.252 1.00 25.00 O ATOM 0 H SER A 4 4.821 -0.786 2.500 1.00 25.00 H new ATOM 0 HA SER A 4 5.851 -2.315 4.555 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.653 -4.192 2.841 1.00 25.00 H new ATOM 0 HB3 SER A 4 4.236 -3.161 2.869 1.00 25.00 H new ATOM 0 HG SER A 4 4.997 -3.550 0.710 1.00 25.00 H new ATOM 59 N SER A 5 8.191 -1.682 2.394 1.00 25.00 N ATOM 60 CA SER A 5 9.633 -1.838 2.185 1.00 25.00 C ATOM 61 C SER A 5 10.419 -1.315 3.392 1.00 25.00 C ATOM 62 O SER A 5 11.353 -1.958 3.878 1.00 25.00 O ATOM 63 CB SER A 5 10.050 -1.088 0.921 1.00 25.00 C ATOM 64 OG SER A 5 9.641 0.268 0.994 1.00 25.00 O ATOM 0 H SER A 5 7.743 -0.996 1.786 1.00 25.00 H new ATOM 0 HA SER A 5 9.857 -2.898 2.069 1.00 25.00 H new ATOM 0 HB2 SER A 5 11.132 -1.142 0.798 1.00 25.00 H new ATOM 0 HB3 SER A 5 9.606 -1.562 0.046 1.00 25.00 H new ATOM 0 HG SER A 5 9.916 0.737 0.179 1.00 25.00 H new ATOM 70 N LEU A 6 10.018 -0.158 3.897 1.00 25.00 N ATOM 71 CA LEU A 6 10.647 0.433 5.070 1.00 25.00 C ATOM 72 C LEU A 6 10.203 -0.333 6.310 1.00 25.00 C ATOM 73 O LEU A 6 10.966 -0.529 7.255 1.00 25.00 O ATOM 74 CB LEU A 6 10.237 1.904 5.178 1.00 25.00 C ATOM 75 CG LEU A 6 10.971 2.670 6.284 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.539 3.975 5.737 1.00 25.00 C ATOM 77 CD2 LEU A 6 10.038 2.957 7.457 1.00 25.00 C ATOM 0 H LEU A 6 9.253 0.395 3.509 1.00 25.00 H new ATOM 0 HA LEU A 6 11.732 0.376 4.984 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.424 2.395 4.223 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.164 1.960 5.360 1.00 25.00 H new ATOM 0 HG LEU A 6 11.792 2.048 6.641 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.058 4.508 6.534 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.239 3.757 4.931 1.00 25.00 H new ATOM 0 HD13 LEU A 6 10.727 4.594 5.355 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.581 3.501 8.229 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.196 3.558 7.114 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.669 2.017 7.867 1.00 25.00 H new ATOM 89 N TRP A 7 8.965 -0.792 6.282 1.00 25.00 N ATOM 90 CA TRP A 7 8.395 -1.545 7.385 1.00 25.00 C ATOM 91 C TRP A 7 9.164 -2.833 7.633 1.00 25.00 C ATOM 92 O TRP A 7 9.514 -3.135 8.759 1.00 25.00 O ATOM 93 CB TRP A 7 6.931 -1.847 7.102 1.00 25.00 C ATOM 94 CG TRP A 7 6.224 -2.340 8.288 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.483 -1.622 9.154 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.183 -3.691 8.768 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.982 -2.400 10.152 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.401 -3.690 9.957 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.731 -4.905 8.317 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.172 -4.863 10.705 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.496 -6.080 9.055 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.728 -6.048 10.243 1.00 25.00 C ATOM 0 H TRP A 7 8.328 -0.654 5.497 1.00 25.00 H new ATOM 0 HA TRP A 7 8.469 -0.937 8.287 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.440 -0.944 6.738 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.863 -2.589 6.307 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.308 -0.560 9.067 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.392 -2.076 10.919 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.325 -4.935 7.415 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.582 -4.840 11.609 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.907 -7.018 8.710 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.572 -6.960 10.799 1.00 25.00 H new ATOM 113 N LYS A 8 9.484 -3.580 6.587 1.00 25.00 N ATOM 114 CA LYS A 8 10.245 -4.818 6.769 1.00 25.00 C ATOM 115 C LYS A 8 11.668 -4.541 7.250 1.00 25.00 C ATOM 116 O LYS A 8 12.257 -5.362 7.938 1.00 25.00 O ATOM 117 CB LYS A 8 10.236 -5.669 5.507 1.00 25.00 C ATOM 118 CG LYS A 8 8.921 -6.431 5.333 1.00 25.00 C ATOM 119 CD LYS A 8 8.998 -7.355 4.123 1.00 25.00 C ATOM 120 CE LYS A 8 7.745 -8.212 3.983 1.00 25.00 C ATOM 121 NZ LYS A 8 7.721 -9.334 4.981 1.00 25.00 N ATOM 0 H LYS A 8 9.238 -3.362 5.621 1.00 25.00 H new ATOM 0 HA LYS A 8 9.747 -5.391 7.551 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.401 -5.031 4.639 1.00 25.00 H new ATOM 0 HB3 LYS A 8 11.063 -6.378 5.543 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.709 -7.013 6.230 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.099 -5.726 5.209 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.134 -6.760 3.220 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.871 -8.001 4.214 1.00 25.00 H new ATOM 0 HE2 LYS A 8 6.861 -7.588 4.117 1.00 25.00 H new ATOM 0 HE3 LYS A 8 7.696 -8.622 2.974 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.854 -9.893 4.854 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.551 -9.944 4.837 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 7.742 -8.942 5.944 1.00 25.00 H new ATOM 135 N LYS A 9 12.206 -3.367 6.950 1.00 25.00 N ATOM 136 CA LYS A 9 13.513 -2.988 7.501 1.00 25.00 C ATOM 137 C LYS A 9 13.400 -2.824 9.025 1.00 25.00 C ATOM 138 O LYS A 9 14.222 -3.346 9.776 1.00 25.00 O ATOM 139 CB LYS A 9 14.015 -1.690 6.858 1.00 25.00 C ATOM 140 CG LYS A 9 15.462 -1.342 7.213 1.00 25.00 C ATOM 141 CD LYS A 9 15.841 0.077 6.765 1.00 25.00 C ATOM 142 CE LYS A 9 15.837 0.228 5.239 1.00 25.00 C ATOM 143 NZ LYS A 9 16.328 1.588 4.822 1.00 25.00 N ATOM 0 H LYS A 9 11.775 -2.670 6.343 1.00 25.00 H new ATOM 0 HA LYS A 9 14.233 -3.775 7.278 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.927 -1.775 5.775 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.368 -0.869 7.167 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.602 -1.431 8.290 1.00 25.00 H new ATOM 0 HG3 LYS A 9 16.133 -2.061 6.744 1.00 25.00 H new ATOM 0 HD2 LYS A 9 15.142 0.791 7.200 1.00 25.00 H new ATOM 0 HD3 LYS A 9 16.830 0.325 7.149 1.00 25.00 H new ATOM 0 HE2 LYS A 9 16.468 -0.541 4.794 1.00 25.00 H new ATOM 0 HE3 LYS A 9 14.828 0.071 4.859 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 16.314 1.659 3.785 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 15.710 2.320 5.228 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.300 1.726 5.165 1.00 25.00 H new ATOM 157 N LEU A 10 12.369 -2.122 9.484 1.00 25.00 N ATOM 158 CA LEU A 10 12.172 -1.904 10.925 1.00 25.00 C ATOM 159 C LEU A 10 11.681 -3.176 11.627 1.00 25.00 C ATOM 160 O LEU A 10 11.868 -3.337 12.826 1.00 25.00 O ATOM 161 CB LEU A 10 11.262 -0.689 11.189 1.00 25.00 C ATOM 162 CG LEU A 10 9.731 -0.847 11.261 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.255 -0.999 12.703 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.068 0.382 10.639 1.00 25.00 C ATOM 0 H LEU A 10 11.659 -1.695 8.890 1.00 25.00 H new ATOM 0 HA LEU A 10 13.142 -1.668 11.363 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.583 -0.249 12.133 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.471 0.043 10.409 1.00 25.00 H new ATOM 0 HG LEU A 10 9.454 -1.748 10.713 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.171 -1.108 12.719 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.715 -1.882 13.147 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.539 -0.116 13.275 1.00 25.00 H new ATOM 0 HD21 LEU A 10 7.984 0.275 10.688 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.369 1.275 11.187 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.377 0.474 9.598 1.00 25.00 H new ATOM 176 N LYS A 11 11.114 -4.105 10.864 1.00 25.00 N ATOM 177 CA LYS A 11 10.689 -5.417 11.378 1.00 25.00 C ATOM 178 C LYS A 11 11.824 -6.147 12.082 1.00 25.00 C ATOM 179 O LYS A 11 11.589 -6.947 12.972 1.00 25.00 O ATOM 180 CB LYS A 11 10.183 -6.282 10.229 1.00 25.00 C ATOM 181 CG LYS A 11 9.451 -7.542 10.641 1.00 25.00 C ATOM 182 CD LYS A 11 9.236 -8.410 9.417 1.00 25.00 C ATOM 183 CE LYS A 11 8.245 -9.532 9.681 1.00 25.00 C ATOM 184 NZ LYS A 11 8.784 -10.549 10.625 1.00 25.00 N ATOM 0 H LYS A 11 10.933 -3.976 9.869 1.00 25.00 H new ATOM 0 HA LYS A 11 9.894 -5.241 12.103 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.517 -5.681 9.609 1.00 25.00 H new ATOM 0 HB3 LYS A 11 11.032 -6.562 9.606 1.00 25.00 H new ATOM 0 HG2 LYS A 11 10.027 -8.084 11.391 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.493 -7.289 11.096 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.874 -7.793 8.594 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.189 -8.835 9.102 1.00 25.00 H new ATOM 0 HE2 LYS A 11 7.325 -9.113 10.088 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.986 -10.015 8.739 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 8.074 -11.294 10.775 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 9.648 -10.969 10.227 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 9.007 -10.095 11.534 1.00 25.00 H new ATOM 198 N LYS A 12 13.062 -5.852 11.715 1.00 25.00 N ATOM 199 CA LYS A 12 14.211 -6.444 12.398 1.00 25.00 C ATOM 200 C LYS A 12 14.192 -6.126 13.891 1.00 25.00 C ATOM 201 O LYS A 12 14.623 -6.930 14.703 1.00 25.00 O ATOM 202 CB LYS A 12 15.514 -5.930 11.774 1.00 25.00 C ATOM 203 CG LYS A 12 16.766 -6.685 12.243 1.00 25.00 C ATOM 204 CD LYS A 12 17.870 -5.744 12.765 1.00 25.00 C ATOM 205 CE LYS A 12 17.528 -5.079 14.119 1.00 25.00 C ATOM 206 NZ LYS A 12 17.359 -6.070 15.244 1.00 25.00 N ATOM 0 H LYS A 12 13.300 -5.213 10.956 1.00 25.00 H new ATOM 0 HA LYS A 12 14.152 -7.526 12.280 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.441 -6.005 10.689 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.628 -4.873 12.013 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.489 -7.385 13.031 1.00 25.00 H new ATOM 0 HG3 LYS A 12 17.160 -7.276 11.416 1.00 25.00 H new ATOM 0 HD2 LYS A 12 18.797 -6.308 12.871 1.00 25.00 H new ATOM 0 HD3 LYS A 12 18.053 -4.966 12.024 1.00 25.00 H new ATOM 0 HE2 LYS A 12 18.318 -4.375 14.380 1.00 25.00 H new ATOM 0 HE3 LYS A 12 16.609 -4.502 14.011 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 17.486 -5.586 16.155 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 16.406 -6.484 15.202 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 18.068 -6.825 15.151 1.00 25.00 H new ATOM 220 N ILE A 13 13.726 -4.940 14.242 1.00 25.00 N ATOM 221 CA ILE A 13 13.650 -4.513 15.637 1.00 25.00 C ATOM 222 C ILE A 13 12.483 -5.245 16.305 1.00 25.00 C ATOM 223 O ILE A 13 12.567 -5.644 17.447 1.00 25.00 O ATOM 224 CB ILE A 13 13.434 -2.966 15.739 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.554 -2.220 14.973 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.403 -2.513 17.219 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.292 -0.719 14.769 1.00 25.00 C ATOM 0 H ILE A 13 13.390 -4.245 13.575 1.00 25.00 H new ATOM 0 HA ILE A 13 14.588 -4.754 16.138 1.00 25.00 H new ATOM 0 HB ILE A 13 12.473 -2.722 15.286 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.492 -2.342 15.515 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.686 -2.689 13.998 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.252 -1.435 17.266 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.587 -3.017 17.737 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.349 -2.768 17.698 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.125 -0.275 14.224 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.373 -0.584 14.199 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.192 -0.232 15.739 1.00 25.00 H new ATOM 239 N ILE A 14 11.407 -5.438 15.554 1.00 25.00 N ATOM 240 CA ILE A 14 10.206 -6.124 16.062 1.00 25.00 C ATOM 241 C ILE A 14 10.557 -7.577 16.395 1.00 25.00 C ATOM 242 O ILE A 14 10.064 -8.154 17.355 1.00 25.00 O ATOM 243 CB ILE A 14 9.046 -6.078 14.992 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.696 -4.609 14.670 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.783 -6.838 15.485 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.587 -4.420 13.601 1.00 25.00 C ATOM 0 H ILE A 14 11.332 -5.131 14.584 1.00 25.00 H new ATOM 0 HA ILE A 14 9.860 -5.616 16.962 1.00 25.00 H new ATOM 0 HB ILE A 14 9.396 -6.576 14.088 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.381 -4.116 15.590 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.599 -4.102 14.329 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.006 -6.785 14.723 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.036 -7.881 15.673 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.420 -6.381 16.406 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.411 -3.356 13.443 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.903 -4.879 12.664 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.667 -4.893 13.944 1.00 25.00 H new ATOM 258 N ALA A 15 11.432 -8.152 15.586 1.00 25.00 N ATOM 259 CA ALA A 15 11.864 -9.534 15.756 1.00 25.00 C ATOM 260 C ALA A 15 12.987 -9.693 16.799 1.00 25.00 C ATOM 261 O ALA A 15 13.472 -10.808 17.018 1.00 25.00 O ATOM 262 CB ALA A 15 12.329 -10.086 14.400 1.00 25.00 C ATOM 0 H ALA A 15 11.864 -7.677 14.793 1.00 25.00 H new ATOM 0 HA ALA A 15 11.010 -10.098 16.131 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.654 -11.120 14.520 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.504 -10.045 13.688 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.159 -9.486 14.028 1.00 25.00 H new