USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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+ 178:sc= 1.32 (180deg=1.31) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -17:sc= 0.22 USER MOD Single : A 7 ASN : amide:sc= 1.01 K(o=1,f=-0.076) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 5:sc= 0.906 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.007 10.025 0.964 1.00 0.00 N ATOM 2 CA SER A 1 -3.841 8.928 1.480 1.00 0.00 C ATOM 3 C SER A 1 -3.254 7.552 1.149 1.00 0.00 C ATOM 4 O SER A 1 -2.881 7.278 0.008 1.00 0.00 O ATOM 5 CB SER A 1 -5.257 9.079 0.935 1.00 0.00 C ATOM 6 OG SER A 1 -6.091 8.091 1.497 1.00 0.00 O ATOM 0 H1 SER A 1 -3.459 10.936 1.181 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.069 9.988 1.412 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.903 9.927 -0.066 1.00 0.00 H new ATOM 0 HA SER A 1 -3.866 8.991 2.568 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.643 10.071 1.170 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.250 8.988 -0.151 1.00 0.00 H new ATOM 0 HG SER A 1 -7.000 8.192 1.146 1.00 0.00 H new ATOM 14 N TRP A 2 -3.136 6.674 2.154 1.00 0.00 N ATOM 15 CA TRP A 2 -2.698 5.286 1.970 1.00 0.00 C ATOM 16 C TRP A 2 -3.869 4.326 1.717 1.00 0.00 C ATOM 17 O TRP A 2 -4.933 4.466 2.313 1.00 0.00 O ATOM 18 CB TRP A 2 -1.928 4.795 3.212 1.00 0.00 C ATOM 19 CG TRP A 2 -0.517 5.273 3.377 1.00 0.00 C ATOM 20 CD1 TRP A 2 -0.091 6.151 4.313 1.00 0.00 C ATOM 21 CD2 TRP A 2 0.675 4.883 2.625 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.269 6.340 4.185 1.00 0.00 N ATOM 23 CE2 TRP A 2 1.789 5.604 3.144 1.00 0.00 C ATOM 24 CE3 TRP A 2 0.936 3.998 1.556 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.081 5.486 2.611 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.230 3.855 1.022 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.300 4.610 1.536 1.00 0.00 C ATOM 0 H TRP A 2 -3.344 6.910 3.124 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.053 5.283 1.091 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.491 5.091 4.097 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.915 3.705 3.193 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.720 6.631 5.048 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.822 6.950 4.787 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.125 3.419 1.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.897 6.062 3.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.403 3.161 0.212 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.286 4.516 1.105 1.00 0.00 H new ATOM 38 N THR A 3 -3.613 3.274 0.926 1.00 0.00 N ATOM 39 CA THR A 3 -4.545 2.171 0.623 1.00 0.00 C ATOM 40 C THR A 3 -3.817 0.824 0.573 1.00 0.00 C ATOM 41 O THR A 3 -2.695 0.733 0.070 1.00 0.00 O ATOM 42 CB THR A 3 -5.260 2.391 -0.722 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.318 2.524 -1.761 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.187 3.611 -0.710 1.00 0.00 C ATOM 0 H THR A 3 -2.713 3.161 0.459 1.00 0.00 H new ATOM 0 HA THR A 3 -5.281 2.158 1.427 1.00 0.00 H new ATOM 0 HB THR A 3 -5.881 1.512 -0.892 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.437 2.722 -1.380 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.663 3.716 -1.685 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.952 3.479 0.055 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.606 4.507 -0.492 1.00 0.00 H new ATOM 52 N TRP A 4 -4.449 -0.222 1.118 1.00 0.00 N ATOM 53 CA TRP A 4 -4.013 -1.619 1.024 1.00 0.00 C ATOM 54 C TRP A 4 -4.445 -2.244 -0.309 1.00 0.00 C ATOM 55 O TRP A 4 -5.568 -2.045 -0.766 1.00 0.00 O ATOM 56 CB TRP A 4 -4.625 -2.401 2.194 1.00 0.00 C ATOM 57 CG TRP A 4 -4.302 -3.866 2.307 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.189 -4.866 2.111 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.061 -4.517 2.726 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.612 -6.071 2.468 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.309 -5.911 2.883 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.753 -4.074 3.003 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.330 -6.808 3.342 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.759 -4.956 3.470 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.045 -6.322 3.645 1.00 0.00 C ATOM 0 H TRP A 4 -5.309 -0.114 1.656 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.925 -1.659 1.071 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.312 -1.917 3.119 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.709 -2.301 2.132 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.194 -4.743 1.734 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.093 -6.969 2.429 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.506 -3.033 2.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.561 -7.856 3.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.229 -4.581 3.695 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.282 -6.994 4.010 1.00 0.00 H new ATOM 76 N GLU A 5 -3.564 -3.050 -0.901 1.00 0.00 N ATOM 77 CA GLU A 5 -3.730 -3.692 -2.211 1.00 0.00 C ATOM 78 C GLU A 5 -3.866 -5.224 -2.090 1.00 0.00 C ATOM 79 O GLU A 5 -3.663 -5.960 -3.052 1.00 0.00 O ATOM 80 CB GLU A 5 -2.564 -3.270 -3.131 1.00 0.00 C ATOM 81 CG GLU A 5 -2.429 -1.752 -3.377 1.00 0.00 C ATOM 82 CD GLU A 5 -3.466 -1.133 -4.328 1.00 0.00 C ATOM 83 OE1 GLU A 5 -4.560 -1.715 -4.493 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.137 -0.060 -4.880 1.00 0.00 O ATOM 0 H GLU A 5 -2.674 -3.286 -0.463 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.664 -3.354 -2.660 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.632 -3.635 -2.699 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.685 -3.767 -4.093 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.494 -1.240 -2.417 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.434 -1.555 -3.777 1.00 0.00 H new ATOM 91 N GLY A 6 -4.190 -5.722 -0.891 1.00 0.00 N ATOM 92 CA GLY A 6 -4.484 -7.127 -0.601 1.00 0.00 C ATOM 93 C GLY A 6 -3.315 -7.871 0.040 1.00 0.00 C ATOM 94 O GLY A 6 -3.542 -8.836 0.764 1.00 0.00 O ATOM 0 H GLY A 6 -4.257 -5.131 -0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.347 -7.180 0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.762 -7.631 -1.527 1.00 0.00 H new ATOM 98 N ASN A 7 -2.078 -7.483 -0.298 1.00 0.00 N ATOM 99 CA ASN A 7 -0.818 -7.952 0.309 1.00 0.00 C ATOM 100 C ASN A 7 0.225 -6.835 0.583 1.00 0.00 C ATOM 101 O ASN A 7 1.271 -7.134 1.157 1.00 0.00 O ATOM 102 CB ASN A 7 -0.210 -9.049 -0.611 1.00 0.00 C ATOM 103 CG ASN A 7 -0.649 -10.505 -0.431 1.00 0.00 C ATOM 104 OD1 ASN A 7 0.074 -11.412 -0.807 1.00 0.00 O ATOM 105 ND2 ASN A 7 -1.814 -10.819 0.091 1.00 0.00 N ATOM 0 H ASN A 7 -1.917 -6.800 -1.038 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.066 -8.348 1.294 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.424 -8.767 -1.642 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.873 -9.016 -0.489 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.090 -11.798 0.172 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.442 -10.084 0.415 1.00 0.00 H new ATOM 112 N LYS A 8 -0.033 -5.563 0.231 1.00 0.00 N ATOM 113 CA LYS A 8 0.912 -4.432 0.383 1.00 0.00 C ATOM 114 C LYS A 8 0.191 -3.074 0.417 1.00 0.00 C ATOM 115 O LYS A 8 -0.988 -3.008 0.079 1.00 0.00 O ATOM 116 CB LYS A 8 1.986 -4.494 -0.729 1.00 0.00 C ATOM 117 CG LYS A 8 1.441 -4.773 -2.143 1.00 0.00 C ATOM 118 CD LYS A 8 2.573 -5.047 -3.138 1.00 0.00 C ATOM 119 CE LYS A 8 1.982 -5.017 -4.549 1.00 0.00 C ATOM 120 NZ LYS A 8 2.961 -4.564 -5.549 1.00 0.00 N ATOM 0 H LYS A 8 -0.924 -5.282 -0.177 1.00 0.00 H new ATOM 0 HA LYS A 8 1.410 -4.528 1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.527 -3.548 -0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.708 -5.270 -0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.768 -5.629 -2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.855 -3.919 -2.483 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.358 -4.297 -3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.030 -6.016 -2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.628 -6.013 -4.814 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.116 -4.356 -4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.519 -4.559 -6.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.281 -3.603 -5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.777 -5.209 -5.553 1.00 0.00 H new ATOM 134 N TRP A 9 0.889 -1.993 0.805 1.00 0.00 N ATOM 135 CA TRP A 9 0.348 -0.622 0.936 1.00 0.00 C ATOM 136 C TRP A 9 0.824 0.294 -0.205 1.00 0.00 C ATOM 137 O TRP A 9 1.902 0.107 -0.771 1.00 0.00 O ATOM 138 CB TRP A 9 0.724 -0.017 2.308 1.00 0.00 C ATOM 139 CG TRP A 9 0.110 -0.631 3.541 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.753 -1.421 4.430 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.224 -0.414 4.105 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.083 -1.704 5.494 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.292 -1.053 5.375 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.365 0.310 3.698 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.418 -0.962 6.210 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.519 0.378 4.503 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.544 -0.249 5.761 1.00 0.00 C ATOM 0 H TRP A 9 1.879 -2.048 1.045 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.738 -0.693 0.868 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.808 -0.071 2.412 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.457 1.040 2.292 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.767 -1.777 4.325 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.164 -2.318 6.270 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.353 0.823 2.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.419 -1.432 7.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.388 0.914 4.152 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.426 -0.183 6.381 1.00 0.00 H new ATOM 158 N THR A 10 0.015 1.296 -0.571 1.00 0.00 N ATOM 159 CA THR A 10 0.259 2.204 -1.710 1.00 0.00 C ATOM 160 C THR A 10 -0.474 3.551 -1.531 1.00 0.00 C ATOM 161 O THR A 10 -1.597 3.584 -1.013 1.00 0.00 O ATOM 162 CB THR A 10 -0.136 1.430 -2.982 1.00 0.00 C ATOM 163 OG1 THR A 10 0.911 0.516 -3.241 1.00 0.00 O ATOM 164 CG2 THR A 10 -0.324 2.262 -4.242 1.00 0.00 C ATOM 0 H THR A 10 -0.850 1.507 -0.074 1.00 0.00 H new ATOM 0 HA THR A 10 1.308 2.491 -1.782 1.00 0.00 H new ATOM 0 HB THR A 10 -1.108 0.982 -2.775 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.564 0.551 -2.511 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.600 1.610 -5.071 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.113 2.996 -4.079 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.607 2.777 -4.480 1.00 0.00 H new ATOM 172 N TRP A 11 0.206 4.670 -1.858 1.00 0.00 N ATOM 173 CA TRP A 11 -0.273 6.059 -1.695 1.00 0.00 C ATOM 174 C TRP A 11 -1.103 6.477 -2.919 1.00 0.00 C ATOM 175 O TRP A 11 -0.587 6.521 -4.037 1.00 0.00 O ATOM 176 CB TRP A 11 0.888 7.049 -1.457 1.00 0.00 C ATOM 177 CG TRP A 11 0.512 8.485 -1.154 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.393 9.466 -2.079 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.255 9.145 0.133 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.100 10.670 -1.462 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.034 10.536 -0.093 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.182 8.722 1.475 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.217 11.445 0.950 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.053 9.617 2.536 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.243 10.984 2.277 1.00 0.00 C ATOM 0 H TRP A 11 1.143 4.629 -2.260 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.905 6.090 -0.807 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.490 6.674 -0.629 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.525 7.044 -2.342 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.510 9.329 -3.144 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.049 11.548 -1.960 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.311 7.673 1.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.388 12.489 0.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.087 9.251 3.552 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.408 11.675 3.091 1.00 0.00 H new ATOM 196 N LYS A 12 -2.384 6.786 -2.702 1.00 0.00 N ATOM 197 CA LYS A 12 -3.357 7.185 -3.726 1.00 0.00 C ATOM 198 C LYS A 12 -3.881 8.597 -3.443 1.00 0.00 C ATOM 199 O LYS A 12 -4.054 8.999 -2.299 1.00 0.00 O ATOM 200 CB LYS A 12 -4.522 6.180 -3.742 1.00 0.00 C ATOM 201 CG LYS A 12 -4.106 4.768 -4.191 1.00 0.00 C ATOM 202 CD LYS A 12 -5.320 3.918 -4.610 1.00 0.00 C ATOM 203 CE LYS A 12 -5.814 4.360 -5.992 1.00 0.00 C ATOM 204 NZ LYS A 12 -7.146 3.819 -6.313 1.00 0.00 N ATOM 0 H LYS A 12 -2.791 6.764 -1.767 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.869 7.189 -4.701 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.956 6.122 -2.744 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.302 6.550 -4.408 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.410 4.843 -5.026 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.577 4.270 -3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.046 2.863 -4.632 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.120 4.024 -3.877 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.848 5.449 -6.031 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.101 4.036 -6.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.435 4.146 -7.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.110 2.780 -6.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.834 4.149 -5.606 1.00 0.00 H new HETATM 218 N NH2 A 13 -4.196 9.364 -4.479 1.00 0.00 N TER 221 NH2 A 13