USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 135 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 1 ILE N :NH3+ -170:sc= -0.768 (180deg=-1.23!) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 5 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.188) USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.305) USER MOD Single : A 9 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0811) USER MOD Single : A 13 SER OG : rot 73:sc= 0.899 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.951 8.613 1.877 1.00 0.00 N ATOM 2 CA ILE A 1 4.599 7.254 2.360 1.00 0.00 C ATOM 3 C ILE A 1 5.890 6.524 2.704 1.00 0.00 C ATOM 4 O ILE A 1 6.943 7.147 2.862 1.00 0.00 O ATOM 5 CB ILE A 1 3.819 6.481 1.272 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.378 7.441 0.159 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.577 5.822 1.886 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.340 6.751 -0.727 1.00 0.00 C ATOM 0 H1 ILE A 1 4.088 9.187 1.797 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.605 9.062 2.550 1.00 0.00 H new ATOM 0 H3 ILE A 1 5.408 8.543 0.945 1.00 0.00 H new ATOM 0 HA ILE A 1 3.962 7.324 3.242 1.00 0.00 H new ATOM 0 HB ILE A 1 4.472 5.714 0.855 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.957 8.348 0.592 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.239 7.743 -0.438 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.033 5.279 1.113 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.883 5.128 2.669 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.931 6.589 2.313 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.026 7.432 -1.518 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.777 5.857 -1.171 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.476 6.472 -0.125 1.00 0.00 H new ATOM 22 N ASN A 2 5.799 5.203 2.819 1.00 0.00 N ATOM 23 CA ASN A 2 6.958 4.379 3.143 1.00 0.00 C ATOM 24 C ASN A 2 6.731 2.958 2.646 1.00 0.00 C ATOM 25 O ASN A 2 5.745 2.319 3.018 1.00 0.00 O ATOM 26 CB ASN A 2 7.193 4.365 4.658 1.00 0.00 C ATOM 27 CG ASN A 2 8.656 4.073 4.953 1.00 0.00 C ATOM 28 OD1 ASN A 2 9.143 2.978 4.663 1.00 0.00 O ATOM 29 ND2 ASN A 2 9.397 4.990 5.499 1.00 0.00 N ATOM 0 H ASN A 2 4.933 4.679 2.692 1.00 0.00 H new ATOM 0 HA ASN A 2 7.837 4.799 2.654 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.912 5.327 5.087 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.561 3.610 5.126 1.00 0.00 H new ATOM 0 HD21 ASN A 2 10.382 4.804 5.688 1.00 0.00 H new ATOM 0 HD22 ASN A 2 8.994 5.896 5.739 1.00 0.00 H new ATOM 36 N TRP A 3 7.632 2.468 1.798 1.00 0.00 N ATOM 37 CA TRP A 3 7.493 1.120 1.260 1.00 0.00 C ATOM 38 C TRP A 3 7.963 0.098 2.277 1.00 0.00 C ATOM 39 O TRP A 3 9.159 -0.033 2.543 1.00 0.00 O ATOM 40 CB TRP A 3 8.283 0.975 -0.042 1.00 0.00 C ATOM 41 CG TRP A 3 7.743 1.923 -1.070 1.00 0.00 C ATOM 42 CD1 TRP A 3 8.502 2.709 -1.865 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.351 2.204 -1.421 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.668 3.443 -2.691 1.00 0.00 N ATOM 45 CE2 TRP A 3 6.338 3.174 -2.451 1.00 0.00 C ATOM 46 CE3 TRP A 3 5.110 1.719 -0.951 1.00 0.00 C ATOM 47 CZ2 TRP A 3 5.142 3.642 -2.999 1.00 0.00 C ATOM 48 CZ3 TRP A 3 3.907 2.193 -1.501 1.00 0.00 C ATOM 49 CH2 TRP A 3 3.923 3.156 -2.518 1.00 0.00 C ATOM 0 H TRP A 3 8.454 2.976 1.473 1.00 0.00 H new ATOM 0 HA TRP A 3 6.439 0.942 1.044 1.00 0.00 H new ATOM 0 HB2 TRP A 3 9.338 1.180 0.137 1.00 0.00 H new ATOM 0 HB3 TRP A 3 8.215 -0.050 -0.407 1.00 0.00 H new ATOM 0 HD1 TRP A 3 9.581 2.757 -1.857 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.999 4.104 -3.394 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.086 0.979 -0.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.159 4.376 -3.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.964 1.812 -1.137 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.994 3.523 -2.930 1.00 0.00 H new ATOM 60 N LEU A 4 6.993 -0.606 2.844 1.00 0.00 N ATOM 61 CA LEU A 4 7.250 -1.617 3.861 1.00 0.00 C ATOM 62 C LEU A 4 8.458 -2.487 3.528 1.00 0.00 C ATOM 63 O LEU A 4 9.278 -2.756 4.400 1.00 0.00 O ATOM 64 CB LEU A 4 6.016 -2.513 4.028 1.00 0.00 C ATOM 65 CG LEU A 4 4.746 -1.655 3.984 1.00 0.00 C ATOM 66 CD1 LEU A 4 4.197 -1.618 2.554 1.00 0.00 C ATOM 67 CD2 LEU A 4 3.685 -2.249 4.917 1.00 0.00 C ATOM 0 H LEU A 4 6.006 -0.493 2.612 1.00 0.00 H new ATOM 0 HA LEU A 4 7.467 -1.088 4.789 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.988 -3.262 3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.071 -3.051 4.974 1.00 0.00 H new ATOM 0 HG LEU A 4 4.990 -0.643 4.308 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.294 -1.007 2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.946 -1.189 1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.960 -2.631 2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.785 -1.635 4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.446 -3.263 4.597 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.069 -2.272 5.937 1.00 0.00 H new ATOM 79 N LYS A 5 8.563 -2.939 2.281 1.00 0.00 N ATOM 80 CA LYS A 5 9.688 -3.792 1.896 1.00 0.00 C ATOM 81 C LYS A 5 10.688 -3.033 1.038 1.00 0.00 C ATOM 82 O LYS A 5 11.894 -3.083 1.288 1.00 0.00 O ATOM 83 CB LYS A 5 9.187 -5.014 1.117 1.00 0.00 C ATOM 84 CG LYS A 5 8.420 -5.949 2.057 1.00 0.00 C ATOM 85 CD LYS A 5 6.925 -5.609 2.000 1.00 0.00 C ATOM 86 CE LYS A 5 6.202 -6.218 3.208 1.00 0.00 C ATOM 87 NZ LYS A 5 6.427 -7.687 3.231 1.00 0.00 N1+ ATOM 0 H LYS A 5 7.900 -2.736 1.533 1.00 0.00 H new ATOM 0 HA LYS A 5 10.184 -4.115 2.812 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.541 -4.696 0.299 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.029 -5.543 0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.580 -6.987 1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.790 -5.843 3.077 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.790 -4.527 1.992 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.492 -5.991 1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.570 -5.768 4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.135 -6.004 3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.726 -8.136 3.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.329 -8.068 2.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.384 -7.886 3.586 1.00 0.00 H new ATOM 101 N LEU A 6 10.192 -2.330 0.029 1.00 0.00 N ATOM 102 CA LEU A 6 11.069 -1.570 -0.855 1.00 0.00 C ATOM 103 C LEU A 6 11.893 -0.580 -0.050 1.00 0.00 C ATOM 104 O LEU A 6 13.084 -0.396 -0.298 1.00 0.00 O ATOM 105 CB LEU A 6 10.248 -0.823 -1.912 1.00 0.00 C ATOM 106 CG LEU A 6 10.560 -1.379 -3.310 1.00 0.00 C ATOM 107 CD1 LEU A 6 12.035 -1.138 -3.654 1.00 0.00 C ATOM 108 CD2 LEU A 6 10.255 -2.883 -3.347 1.00 0.00 C ATOM 0 H LEU A 6 9.199 -2.269 -0.197 1.00 0.00 H new ATOM 0 HA LEU A 6 11.739 -2.267 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.184 -0.928 -1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 6 10.477 0.242 -1.876 1.00 0.00 H new ATOM 0 HG LEU A 6 9.938 -0.867 -4.045 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.247 -1.535 -4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 6 12.242 -0.068 -3.640 1.00 0.00 H new ATOM 0 HD13 LEU A 6 12.666 -1.639 -2.920 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.477 -3.275 -4.340 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.869 -3.397 -2.608 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.202 -3.046 -3.120 1.00 0.00 H new ATOM 120 N GLY A 7 11.251 0.050 0.919 1.00 0.00 N ATOM 121 CA GLY A 7 11.922 1.027 1.762 1.00 0.00 C ATOM 122 C GLY A 7 13.229 0.481 2.331 1.00 0.00 C ATOM 123 O GLY A 7 14.114 1.249 2.710 1.00 0.00 O ATOM 0 H GLY A 7 10.267 -0.097 1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.126 1.928 1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.262 1.316 2.580 1.00 0.00 H new ATOM 127 N LYS A 8 13.353 -0.838 2.400 1.00 0.00 N ATOM 128 CA LYS A 8 14.565 -1.443 2.942 1.00 0.00 C ATOM 129 C LYS A 8 15.600 -1.656 1.850 1.00 0.00 C ATOM 130 O LYS A 8 16.795 -1.444 2.061 1.00 0.00 O ATOM 131 CB LYS A 8 14.228 -2.784 3.596 1.00 0.00 C ATOM 132 CG LYS A 8 13.543 -2.554 4.954 1.00 0.00 C ATOM 133 CD LYS A 8 12.038 -2.321 4.758 1.00 0.00 C ATOM 134 CE LYS A 8 11.452 -1.637 6.003 1.00 0.00 C ATOM 135 NZ LYS A 8 11.811 -2.412 7.224 1.00 0.00 N1+ ATOM 0 H LYS A 8 12.642 -1.502 2.093 1.00 0.00 H new ATOM 0 HA LYS A 8 14.981 -0.765 3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.573 -3.361 2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.137 -3.369 3.733 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.703 -3.417 5.601 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.989 -1.694 5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.868 -1.702 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.533 -3.271 4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.833 -0.619 6.083 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.368 -1.565 5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.182 -2.139 8.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.705 -3.429 7.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.797 -2.210 7.486 1.00 0.00 H new ATOM 149 N LYS A 9 15.139 -2.061 0.678 1.00 0.00 N ATOM 150 CA LYS A 9 16.044 -2.291 -0.440 1.00 0.00 C ATOM 151 C LYS A 9 16.909 -1.065 -0.654 1.00 0.00 C ATOM 152 O LYS A 9 18.093 -1.164 -0.966 1.00 0.00 O ATOM 153 CB LYS A 9 15.260 -2.584 -1.719 1.00 0.00 C ATOM 154 CG LYS A 9 14.742 -4.034 -1.688 1.00 0.00 C ATOM 155 CD LYS A 9 13.348 -4.078 -1.058 1.00 0.00 C ATOM 156 CE LYS A 9 13.182 -5.364 -0.242 1.00 0.00 C ATOM 157 NZ LYS A 9 13.261 -6.540 -1.152 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.155 -2.236 0.475 1.00 0.00 H new ATOM 0 HA LYS A 9 16.670 -3.152 -0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.424 -1.891 -1.812 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.897 -2.434 -2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.706 -4.438 -2.700 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.427 -4.662 -1.119 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.202 -3.209 -0.416 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.586 -4.031 -1.836 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.959 -5.427 0.520 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.224 -5.357 0.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.950 -7.393 -0.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.646 -6.383 -1.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.243 -6.666 -1.472 1.00 0.00 H new ATOM 171 N ILE A 10 16.294 0.090 -0.477 1.00 0.00 N ATOM 172 CA ILE A 10 16.991 1.354 -0.648 1.00 0.00 C ATOM 173 C ILE A 10 17.998 1.535 0.480 1.00 0.00 C ATOM 174 O ILE A 10 19.115 2.005 0.258 1.00 0.00 O ATOM 175 CB ILE A 10 15.963 2.494 -0.659 1.00 0.00 C ATOM 176 CG1 ILE A 10 15.303 2.570 -2.044 1.00 0.00 C ATOM 177 CG2 ILE A 10 16.637 3.833 -0.352 1.00 0.00 C ATOM 178 CD1 ILE A 10 14.775 1.191 -2.454 1.00 0.00 C ATOM 0 H ILE A 10 15.312 0.180 -0.215 1.00 0.00 H new ATOM 0 HA ILE A 10 17.533 1.363 -1.594 1.00 0.00 H new ATOM 0 HB ILE A 10 15.213 2.293 0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.485 3.290 -2.026 1.00 0.00 H new ATOM 0 HG13 ILE A 10 16.024 2.925 -2.780 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.891 4.627 -0.365 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.103 3.789 0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 10 17.398 4.038 -1.105 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.309 1.257 -3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.601 0.481 -2.491 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.038 0.852 -1.726 1.00 0.00 H new ATOM 190 N ILE A 11 17.615 1.113 1.683 1.00 0.00 N ATOM 191 CA ILE A 11 18.508 1.194 2.822 1.00 0.00 C ATOM 192 C ILE A 11 19.659 0.236 2.572 1.00 0.00 C ATOM 193 O ILE A 11 20.785 0.454 3.021 1.00 0.00 O ATOM 194 CB ILE A 11 17.767 0.820 4.120 1.00 0.00 C ATOM 195 CG1 ILE A 11 16.598 1.797 4.355 1.00 0.00 C ATOM 196 CG2 ILE A 11 18.734 0.886 5.307 1.00 0.00 C ATOM 197 CD1 ILE A 11 17.073 3.013 5.158 1.00 0.00 C ATOM 0 H ILE A 11 16.698 0.715 1.887 1.00 0.00 H new ATOM 0 HA ILE A 11 18.879 2.212 2.940 1.00 0.00 H new ATOM 0 HB ILE A 11 17.377 -0.194 4.027 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.189 2.122 3.398 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.794 1.291 4.890 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.205 0.621 6.222 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.555 0.187 5.147 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.131 1.897 5.397 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.237 3.694 5.316 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.460 2.684 6.122 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.861 3.527 4.608 1.00 0.00 H new ATOM 209 N ALA A 12 19.357 -0.817 1.817 1.00 0.00 N ATOM 210 CA ALA A 12 20.355 -1.810 1.462 1.00 0.00 C ATOM 211 C ALA A 12 21.161 -1.292 0.286 1.00 0.00 C ATOM 212 O ALA A 12 22.367 -1.531 0.186 1.00 0.00 O ATOM 213 CB ALA A 12 19.679 -3.132 1.082 1.00 0.00 C ATOM 0 H ALA A 12 18.427 -1.001 1.441 1.00 0.00 H new ATOM 0 HA ALA A 12 21.009 -1.988 2.315 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.440 -3.867 0.818 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.097 -3.499 1.927 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.019 -2.971 0.230 1.00 0.00 H new ATOM 219 N SER A 13 20.490 -0.554 -0.593 1.00 0.00 N ATOM 220 CA SER A 13 21.159 0.019 -1.751 1.00 0.00 C ATOM 221 C SER A 13 22.041 1.176 -1.306 1.00 0.00 C ATOM 222 O SER A 13 21.861 2.315 -1.742 1.00 0.00 O ATOM 223 CB SER A 13 20.124 0.503 -2.768 1.00 0.00 C ATOM 224 OG SER A 13 19.182 -0.538 -3.004 1.00 0.00 O ATOM 0 H SER A 13 19.495 -0.342 -0.526 1.00 0.00 H new ATOM 0 HA SER A 13 21.780 -0.743 -2.223 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.616 1.392 -2.394 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.615 0.784 -3.700 1.00 0.00 H new ATOM 0 HG SER A 13 18.595 -0.630 -2.225 1.00 0.00 H new ATOM 230 N LEU A 14 22.990 0.873 -0.425 1.00 0.00 N ATOM 231 CA LEU A 14 23.905 1.884 0.095 1.00 0.00 C ATOM 232 C LEU A 14 23.131 2.977 0.828 1.00 0.00 C ATOM 233 O LEU A 14 23.697 4.008 1.191 1.00 0.00 O ATOM 234 CB LEU A 14 24.718 2.500 -1.048 1.00 0.00 C ATOM 235 CG LEU A 14 26.132 1.894 -1.068 1.00 0.00 C ATOM 236 CD1 LEU A 14 26.876 2.380 -2.314 1.00 0.00 C ATOM 237 CD2 LEU A 14 26.905 2.341 0.187 1.00 0.00 C ATOM 0 H LEU A 14 23.145 -0.065 -0.056 1.00 0.00 H new ATOM 0 HA LEU A 14 24.586 1.404 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.220 2.317 -2.000 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.778 3.581 -0.923 1.00 0.00 H new ATOM 0 HG LEU A 14 26.057 0.807 -1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 14 27.878 1.952 -2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 14 26.334 2.068 -3.206 1.00 0.00 H new ATOM 0 HD13 LEU A 14 26.947 3.468 -2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 14 27.906 1.910 0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 14 26.978 3.428 0.201 1.00 0.00 H new ATOM 0 HD23 LEU A 14 26.379 2.001 1.079 1.00 0.00 H new TER 248 LEU A 14