USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 102 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 SER N :NH3+ 132:sc= 0.0796 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 51:sc= -0.524 USER MOD Single : A 6 ASN : amide:sc= -0.374 X(o=-0.37,f=-0.083) USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= -0.343 (180deg=-0.371) USER MOD Single : A 10 THR OG1 : rot 50:sc= 0.475 USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= -0.0339 (180deg=-0.233) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.743 3.101 3.342 1.00 0.00 N ATOM 2 CA SER A 1 6.539 2.614 4.065 1.00 0.00 C ATOM 3 C SER A 1 5.542 1.973 3.106 1.00 0.00 C ATOM 4 O SER A 1 5.827 1.801 1.921 1.00 0.00 O ATOM 5 CB SER A 1 5.893 3.799 4.786 1.00 0.00 C ATOM 6 OG SER A 1 6.344 3.887 6.127 1.00 0.00 O ATOM 0 H1 SER A 1 7.957 4.074 3.641 1.00 0.00 H new ATOM 0 H2 SER A 1 8.552 2.485 3.561 1.00 0.00 H new ATOM 0 H3 SER A 1 7.563 3.085 2.318 1.00 0.00 H new ATOM 0 HA SER A 1 6.837 1.852 4.785 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.129 4.723 4.258 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.808 3.691 4.770 1.00 0.00 H new ATOM 0 HG SER A 1 5.918 4.653 6.566 1.00 0.00 H new ATOM 14 N TRP A 2 4.371 1.621 3.627 1.00 0.00 N ATOM 15 CA TRP A 2 3.330 0.999 2.817 1.00 0.00 C ATOM 16 C TRP A 2 2.194 1.978 2.549 1.00 0.00 C ATOM 17 O TRP A 2 1.920 2.858 3.366 1.00 0.00 O ATOM 18 CB TRP A 2 2.805 -0.261 3.511 1.00 0.00 C ATOM 19 CG TRP A 2 3.547 -1.493 3.091 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.573 -2.100 3.755 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.335 -2.253 1.897 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.016 -3.190 3.044 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.271 -3.304 1.898 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.445 -2.148 0.825 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.341 -4.239 0.867 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.515 -3.070 -0.193 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.458 -4.105 -0.171 1.00 0.00 C ATOM 0 H TRP A 2 4.119 1.756 4.606 1.00 0.00 H new ATOM 0 HA TRP A 2 3.762 0.715 1.857 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.889 -0.140 4.591 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.746 -0.383 3.285 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.978 -1.772 4.701 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.775 -3.812 3.323 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.713 -1.355 0.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.065 -5.040 0.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.830 -2.994 -1.025 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.489 -4.811 -0.988 1.00 0.00 H new ATOM 38 N THR A 3 1.535 1.830 1.401 1.00 0.00 N ATOM 39 CA THR A 3 0.432 2.721 1.047 1.00 0.00 C ATOM 40 C THR A 3 -0.875 1.949 0.915 1.00 0.00 C ATOM 41 O THR A 3 -0.990 1.036 0.101 1.00 0.00 O ATOM 42 CB THR A 3 0.740 3.459 -0.261 1.00 0.00 C ATOM 43 OG1 THR A 3 2.003 3.072 -0.773 1.00 0.00 O ATOM 44 CG2 THR A 3 0.750 4.965 -0.109 1.00 0.00 C ATOM 0 H THR A 3 1.742 1.111 0.708 1.00 0.00 H new ATOM 0 HA THR A 3 0.320 3.451 1.849 1.00 0.00 H new ATOM 0 HB THR A 3 -0.063 3.182 -0.943 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.054 2.094 -0.812 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.974 5.426 -1.071 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.227 5.302 0.236 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.510 5.252 0.617 1.00 0.00 H new ATOM 52 N TRP A 4 -1.857 2.326 1.723 1.00 0.00 N ATOM 53 CA TRP A 4 -3.159 1.672 1.706 1.00 0.00 C ATOM 54 C TRP A 4 -4.117 2.423 0.785 1.00 0.00 C ATOM 55 O TRP A 4 -4.368 3.613 0.976 1.00 0.00 O ATOM 56 CB TRP A 4 -3.727 1.622 3.125 1.00 0.00 C ATOM 57 CG TRP A 4 -4.833 0.652 3.313 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.006 0.879 3.945 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.853 -0.698 2.891 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.782 -0.256 3.923 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.085 -1.245 3.276 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.942 -1.483 2.215 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.427 -2.564 3.000 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.270 -2.797 1.937 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.508 -3.327 2.328 1.00 0.00 C ATOM 0 H TRP A 4 -1.776 3.084 2.401 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.041 0.656 1.330 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.922 1.373 3.816 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.083 2.616 3.395 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.292 1.815 4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.717 -0.347 4.320 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.989 -1.078 1.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.380 -2.972 3.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.564 -3.423 1.412 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.742 -4.355 2.095 1.00 0.00 H new ATOM 76 N GLU A 5 -4.643 1.728 -0.220 1.00 0.00 N ATOM 77 CA GLU A 5 -5.563 2.347 -1.169 1.00 0.00 C ATOM 78 C GLU A 5 -6.710 1.410 -1.543 1.00 0.00 C ATOM 79 O GLU A 5 -6.500 0.369 -2.164 1.00 0.00 O ATOM 80 CB GLU A 5 -4.809 2.772 -2.430 1.00 0.00 C ATOM 81 CG GLU A 5 -4.252 4.185 -2.358 1.00 0.00 C ATOM 82 CD GLU A 5 -2.939 4.255 -1.602 1.00 0.00 C ATOM 83 OE1 GLU A 5 -2.719 5.256 -0.888 1.00 0.00 O ATOM 84 OE2 GLU A 5 -2.132 3.310 -1.724 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.450 0.742 -0.398 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.993 3.224 -0.685 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.989 2.076 -2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.479 2.698 -3.287 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.106 4.566 -3.369 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.981 4.835 -1.874 1.00 0.00 H new ATOM 91 N ASN A 6 -7.925 1.806 -1.176 1.00 0.00 N ATOM 92 CA ASN A 6 -9.124 1.030 -1.485 1.00 0.00 C ATOM 93 C ASN A 6 -8.958 -0.456 -1.160 1.00 0.00 C ATOM 94 O ASN A 6 -9.328 -1.317 -1.960 1.00 0.00 O ATOM 95 CB ASN A 6 -9.493 1.202 -2.960 1.00 0.00 C ATOM 96 CG ASN A 6 -10.971 1.476 -3.153 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.629 0.845 -3.979 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.499 2.423 -2.387 1.00 0.00 N ATOM 0 H ASN A 6 -8.107 2.667 -0.660 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.927 1.412 -0.855 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.915 2.023 -3.384 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.218 0.301 -3.509 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.489 2.653 -2.470 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.914 2.920 -1.715 1.00 0.00 H new ATOM 105 N GLY A 7 -8.423 -0.756 0.018 1.00 0.00 N ATOM 106 CA GLY A 7 -8.250 -2.140 0.414 1.00 0.00 C ATOM 107 C GLY A 7 -7.019 -2.792 -0.191 1.00 0.00 C ATOM 108 O GLY A 7 -6.914 -4.019 -0.209 1.00 0.00 O ATOM 0 H GLY A 7 -8.107 -0.069 0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.183 -2.193 1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.133 -2.707 0.121 1.00 0.00 H new ATOM 112 N LYS A 8 -6.085 -1.986 -0.689 1.00 0.00 N ATOM 113 CA LYS A 8 -4.869 -2.527 -1.291 1.00 0.00 C ATOM 114 C LYS A 8 -3.624 -1.791 -0.800 1.00 0.00 C ATOM 115 O LYS A 8 -3.627 -0.572 -0.647 1.00 0.00 O ATOM 116 CB LYS A 8 -4.952 -2.453 -2.817 1.00 0.00 C ATOM 117 CG LYS A 8 -3.720 -3.001 -3.524 1.00 0.00 C ATOM 118 CD LYS A 8 -3.859 -4.486 -3.822 1.00 0.00 C ATOM 119 CE LYS A 8 -3.352 -5.343 -2.671 1.00 0.00 C ATOM 120 NZ LYS A 8 -1.881 -5.209 -2.478 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.145 -0.968 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.786 -3.570 -0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.829 -3.007 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.099 -1.415 -3.114 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.561 -2.456 -4.455 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.840 -2.835 -2.903 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.905 -4.721 -4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.304 -4.729 -4.728 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.865 -5.057 -1.753 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.599 -6.388 -2.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.584 -5.783 -1.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.387 -5.539 -3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.643 -4.212 -2.304 1.00 0.00 H new ATOM 134 N TRP A 9 -2.561 -2.552 -0.560 1.00 0.00 N ATOM 135 CA TRP A 9 -1.299 -1.995 -0.088 1.00 0.00 C ATOM 136 C TRP A 9 -0.345 -1.731 -1.247 1.00 0.00 C ATOM 137 O TRP A 9 -0.295 -2.495 -2.211 1.00 0.00 O ATOM 138 CB TRP A 9 -0.654 -2.967 0.888 1.00 0.00 C ATOM 139 CG TRP A 9 -1.057 -2.752 2.293 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.609 -3.667 3.102 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.923 -1.559 3.048 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.836 -3.128 4.347 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.419 -1.821 4.335 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.430 -0.295 2.755 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.430 -0.852 5.334 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.441 0.665 3.739 1.00 0.00 C ATOM 147 CH2 TRP A 9 -0.936 0.385 5.016 1.00 0.00 C ATOM 0 H TRP A 9 -2.550 -3.564 -0.686 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.505 -1.046 0.407 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.912 -3.985 0.597 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.430 -2.879 0.812 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.842 -4.682 2.817 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.245 -3.617 5.144 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.045 -0.070 1.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.813 -1.067 6.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.061 1.652 3.522 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.929 1.161 5.768 1.00 0.00 H new ATOM 158 N THR A 10 0.418 -0.650 -1.140 1.00 0.00 N ATOM 159 CA THR A 10 1.382 -0.288 -2.170 1.00 0.00 C ATOM 160 C THR A 10 2.757 -0.051 -1.555 1.00 0.00 C ATOM 161 O THR A 10 2.908 0.767 -0.648 1.00 0.00 O ATOM 162 CB THR A 10 0.919 0.958 -2.926 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.437 1.250 -2.636 1.00 0.00 O ATOM 164 CG2 THR A 10 1.048 0.821 -4.427 1.00 0.00 C ATOM 0 H THR A 10 0.387 -0.008 -0.348 1.00 0.00 H new ATOM 0 HA THR A 10 1.454 -1.115 -2.876 1.00 0.00 H new ATOM 0 HB THR A 10 1.573 1.762 -2.589 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.570 1.257 -1.665 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.704 1.737 -4.907 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.092 0.645 -4.688 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.442 -0.018 -4.769 1.00 0.00 H new ATOM 172 N TRP A 11 3.754 -0.775 -2.048 1.00 0.00 N ATOM 173 CA TRP A 11 5.113 -0.643 -1.539 1.00 0.00 C ATOM 174 C TRP A 11 5.898 0.397 -2.331 1.00 0.00 C ATOM 175 O TRP A 11 5.623 0.635 -3.507 1.00 0.00 O ATOM 176 CB TRP A 11 5.832 -1.991 -1.590 1.00 0.00 C ATOM 177 CG TRP A 11 7.254 -1.924 -1.124 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.370 -2.253 -1.838 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.713 -1.495 0.162 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.494 -2.058 -1.073 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.117 -1.592 0.159 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.072 -1.038 1.316 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.890 -1.249 1.266 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.839 -0.697 2.413 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.235 -0.804 2.382 1.00 0.00 C ATOM 0 H TRP A 11 3.647 -1.458 -2.798 1.00 0.00 H new ATOM 0 HA TRP A 11 5.053 -0.310 -0.503 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.289 -2.708 -0.974 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.810 -2.368 -2.612 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.369 -2.614 -2.856 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.453 -2.232 -1.373 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.996 -0.953 1.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.967 -1.331 1.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.354 -0.342 3.310 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.806 -0.530 3.257 1.00 0.00 H new ATOM 196 N LYS A 12 6.878 1.012 -1.677 1.00 0.00 N ATOM 197 CA LYS A 12 7.707 2.025 -2.318 1.00 0.00 C ATOM 198 C LYS A 12 8.814 2.495 -1.380 1.00 0.00 C ATOM 199 O LYS A 12 9.998 2.288 -1.648 1.00 0.00 O ATOM 200 CB LYS A 12 6.848 3.215 -2.755 1.00 0.00 C ATOM 201 CG LYS A 12 6.691 3.331 -4.262 1.00 0.00 C ATOM 202 CD LYS A 12 5.568 4.285 -4.634 1.00 0.00 C ATOM 203 CE LYS A 12 6.105 5.656 -5.013 1.00 0.00 C ATOM 204 NZ LYS A 12 6.854 5.624 -6.299 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.117 0.826 -0.703 1.00 0.00 H new ATOM 0 HA LYS A 12 8.169 1.578 -3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.861 3.126 -2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.293 4.134 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.626 3.680 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.488 2.347 -4.684 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.000 3.872 -5.468 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.879 4.382 -3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.277 6.361 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.759 6.021 -4.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.880 6.579 -6.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.825 5.295 -6.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.381 4.976 -6.960 1.00 0.00 H new HETATM 218 N NH2 A 13 8.437 3.017 -0.218 1.00 0.00 N TER 219 NH2 A 13