USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 4 ASN : amide:sc= -0.513 K(o=-0.6,f=-4.3!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.0852 USER MOD Single : A 1 LYS N :NH3+ 133:sc= 1.24 (180deg=0.475) USER MOD Single : A 1 LYS NZ :NH3+ -166:sc= 1.1 (180deg=0.964) USER MOD Single : A 2 THR OG1 : rot 107:sc= 1.05 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0316 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.322 2.330 -1.202 1.00 0.00 N ATOM 2 CA LYS A 1 -8.058 1.785 -1.742 1.00 0.00 C ATOM 3 C LYS A 1 -6.997 2.869 -1.673 1.00 0.00 C ATOM 4 O LYS A 1 -7.240 3.963 -2.176 1.00 0.00 O ATOM 5 CB LYS A 1 -8.219 1.291 -3.190 1.00 0.00 C ATOM 6 CG LYS A 1 -8.851 -0.109 -3.298 1.00 0.00 C ATOM 7 CD LYS A 1 -7.830 -1.265 -3.244 1.00 0.00 C ATOM 8 CE LYS A 1 -7.869 -2.053 -1.928 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.819 -3.103 -1.878 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.105 2.094 -1.845 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.507 1.916 -0.266 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.245 3.363 -1.114 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.763 0.924 -1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.835 2.002 -3.741 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.241 1.277 -3.671 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.570 -0.235 -2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.408 -0.174 -4.233 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.021 -1.947 -4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.828 -0.861 -3.387 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.737 -1.368 -1.091 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.849 -2.515 -1.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.021 -3.759 -1.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.809 -3.627 -2.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.891 -2.659 -1.725 1.00 0.00 H new ATOM 25 N THR A 2 -5.842 2.557 -1.088 1.00 0.00 N ATOM 26 CA THR A 2 -4.739 3.499 -0.874 1.00 0.00 C ATOM 27 C THR A 2 -3.429 2.848 -1.321 1.00 0.00 C ATOM 28 O THR A 2 -3.084 1.773 -0.837 1.00 0.00 O ATOM 29 CB THR A 2 -4.648 3.928 0.607 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.921 4.063 1.208 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.946 5.287 0.697 1.00 0.00 C ATOM 0 H THR A 2 -5.640 1.620 -0.740 1.00 0.00 H new ATOM 0 HA THR A 2 -4.924 4.396 -1.465 1.00 0.00 H new ATOM 0 HB THR A 2 -4.095 3.149 1.132 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.073 3.316 1.824 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.880 5.594 1.741 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.943 5.207 0.278 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.515 6.028 0.136 1.00 0.00 H new ATOM 39 N TRP A 3 -2.710 3.438 -2.283 1.00 0.00 N ATOM 40 CA TRP A 3 -1.418 2.893 -2.713 1.00 0.00 C ATOM 41 C TRP A 3 -0.357 3.084 -1.622 1.00 0.00 C ATOM 42 O TRP A 3 -0.312 4.132 -0.978 1.00 0.00 O ATOM 43 CB TRP A 3 -0.971 3.556 -4.019 1.00 0.00 C ATOM 44 CG TRP A 3 0.350 3.072 -4.540 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.503 3.778 -4.526 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.679 1.787 -5.151 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.519 3.023 -5.082 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.059 1.797 -5.511 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.054 0.621 -5.453 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.671 0.721 -6.171 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.547 -0.467 -6.113 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.902 -0.413 -6.484 1.00 0.00 C ATOM 0 H TRP A 3 -2.997 4.285 -2.774 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.536 1.824 -2.888 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.733 3.383 -4.779 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.914 4.633 -3.864 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.614 4.780 -4.139 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.487 3.334 -5.164 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.095 0.562 -5.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.717 0.763 -6.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.036 -1.348 -6.336 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.352 -1.243 -7.009 1.00 0.00 H new ATOM 63 N ASN A 4 0.528 2.095 -1.455 1.00 0.00 N ATOM 64 CA ASN A 4 1.633 2.129 -0.504 1.00 0.00 C ATOM 65 C ASN A 4 2.996 2.060 -1.228 1.00 0.00 C ATOM 66 O ASN A 4 3.507 0.957 -1.459 1.00 0.00 O ATOM 67 CB ASN A 4 1.440 1.008 0.529 1.00 0.00 C ATOM 68 CG ASN A 4 2.571 0.970 1.545 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.385 1.875 1.649 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.681 -0.103 2.303 1.00 0.00 N ATOM 0 H ASN A 4 0.490 1.229 -1.993 1.00 0.00 H new ATOM 0 HA ASN A 4 1.634 3.079 0.030 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.492 1.151 1.047 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.381 0.048 0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.445 -0.177 2.975 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.002 -0.860 2.218 1.00 0.00 H new ATOM 77 N PRO A 5 3.621 3.212 -1.556 1.00 0.00 N ATOM 78 CA PRO A 5 4.946 3.265 -2.176 1.00 0.00 C ATOM 79 C PRO A 5 6.057 2.555 -1.387 1.00 0.00 C ATOM 80 O PRO A 5 7.038 2.137 -1.993 1.00 0.00 O ATOM 81 CB PRO A 5 5.292 4.753 -2.324 1.00 0.00 C ATOM 82 CG PRO A 5 3.951 5.473 -2.239 1.00 0.00 C ATOM 83 CD PRO A 5 3.111 4.561 -1.350 1.00 0.00 C ATOM 0 HA PRO A 5 4.897 2.733 -3.126 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.969 5.082 -1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.788 4.951 -3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.057 6.468 -1.807 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.500 5.599 -3.223 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.194 4.853 -0.303 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.056 4.623 -1.615 1.00 0.00 H new ATOM 91 N ALA A 6 5.916 2.398 -0.061 1.00 0.00 N ATOM 92 CA ALA A 6 6.924 1.740 0.775 1.00 0.00 C ATOM 93 C ALA A 6 7.028 0.226 0.519 1.00 0.00 C ATOM 94 O ALA A 6 8.044 -0.379 0.854 1.00 0.00 O ATOM 95 CB ALA A 6 6.600 2.004 2.250 1.00 0.00 C ATOM 0 H ALA A 6 5.100 2.724 0.458 1.00 0.00 H new ATOM 0 HA ALA A 6 7.894 2.163 0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.346 1.518 2.879 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.611 3.078 2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.613 1.605 2.483 1.00 0.00 H new ATOM 101 N THR A 7 5.989 -0.384 -0.070 1.00 0.00 N ATOM 102 CA THR A 7 5.935 -1.824 -0.380 1.00 0.00 C ATOM 103 C THR A 7 5.580 -2.131 -1.836 1.00 0.00 C ATOM 104 O THR A 7 5.906 -3.216 -2.312 1.00 0.00 O ATOM 105 CB THR A 7 4.929 -2.558 0.520 1.00 0.00 C ATOM 106 OG1 THR A 7 3.640 -1.999 0.387 1.00 0.00 O ATOM 107 CG2 THR A 7 5.310 -2.524 2.000 1.00 0.00 C ATOM 0 H THR A 7 5.146 0.117 -0.350 1.00 0.00 H new ATOM 0 HA THR A 7 6.948 -2.180 -0.194 1.00 0.00 H new ATOM 0 HB THR A 7 4.940 -3.596 0.186 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.013 -2.481 0.966 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.559 -3.060 2.581 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.282 -2.999 2.137 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.361 -1.489 2.339 1.00 0.00 H new ATOM 115 N GLY A 8 4.930 -1.203 -2.549 1.00 0.00 N ATOM 116 CA GLY A 8 4.516 -1.385 -3.938 1.00 0.00 C ATOM 117 C GLY A 8 3.192 -2.142 -4.088 1.00 0.00 C ATOM 118 O GLY A 8 3.044 -2.912 -5.035 1.00 0.00 O ATOM 0 H GLY A 8 4.675 -0.292 -2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.422 -0.408 -4.412 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.297 -1.925 -4.474 1.00 0.00 H new ATOM 122 N LYS A 9 2.239 -1.949 -3.160 1.00 0.00 N ATOM 123 CA LYS A 9 0.924 -2.616 -3.154 1.00 0.00 C ATOM 124 C LYS A 9 -0.230 -1.652 -2.820 1.00 0.00 C ATOM 125 O LYS A 9 -0.026 -0.569 -2.272 1.00 0.00 O ATOM 126 CB LYS A 9 0.976 -3.811 -2.178 1.00 0.00 C ATOM 127 CG LYS A 9 1.669 -5.047 -2.783 1.00 0.00 C ATOM 128 CD LYS A 9 1.896 -6.138 -1.727 1.00 0.00 C ATOM 129 CE LYS A 9 2.221 -7.479 -2.398 1.00 0.00 C ATOM 130 NZ LYS A 9 2.459 -8.546 -1.396 1.00 0.00 N ATOM 0 H LYS A 9 2.364 -1.310 -2.375 1.00 0.00 H new ATOM 0 HA LYS A 9 0.714 -2.978 -4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.503 -3.512 -1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.039 -4.077 -1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.060 -5.446 -3.595 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.625 -4.754 -3.216 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.713 -5.848 -1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.006 -6.242 -1.106 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.398 -7.769 -3.051 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.103 -7.367 -3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.676 -9.438 -1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.260 -8.280 -0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.608 -8.669 -0.811 1.00 0.00 H new ATOM 144 N TRP A 10 -1.461 -2.077 -3.137 1.00 0.00 N ATOM 145 CA TRP A 10 -2.718 -1.357 -2.892 1.00 0.00 C ATOM 146 C TRP A 10 -3.372 -1.770 -1.569 1.00 0.00 C ATOM 147 O TRP A 10 -4.087 -2.774 -1.504 1.00 0.00 O ATOM 148 CB TRP A 10 -3.699 -1.599 -4.048 1.00 0.00 C ATOM 149 CG TRP A 10 -3.538 -0.690 -5.219 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.026 -1.024 -6.424 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.913 0.717 -5.312 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.035 0.086 -7.247 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.574 1.187 -6.613 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.505 1.641 -4.423 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.801 2.512 -7.013 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.755 2.969 -4.820 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.398 3.406 -6.109 1.00 0.00 C ATOM 0 H TRP A 10 -1.614 -2.976 -3.594 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.475 -0.296 -2.827 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.587 -2.628 -4.389 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.716 -1.499 -3.668 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.666 -2.004 -6.700 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.686 0.091 -8.205 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.770 1.325 -3.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.521 2.840 -8.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.224 3.656 -4.131 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.583 4.429 -6.403 1.00 0.00 H new ATOM 168 N THR A 11 -3.180 -0.963 -0.526 1.00 0.00 N ATOM 169 CA THR A 11 -3.885 -1.093 0.755 1.00 0.00 C ATOM 170 C THR A 11 -5.358 -0.671 0.614 1.00 0.00 C ATOM 171 O THR A 11 -5.804 -0.209 -0.445 1.00 0.00 O ATOM 172 CB THR A 11 -3.171 -0.280 1.864 1.00 0.00 C ATOM 173 OG1 THR A 11 -1.807 -0.082 1.555 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.163 -1.034 3.196 1.00 0.00 C ATOM 0 H THR A 11 -2.519 -0.186 -0.545 1.00 0.00 H new ATOM 0 HA THR A 11 -3.866 -2.142 1.049 1.00 0.00 H new ATOM 0 HB THR A 11 -3.718 0.660 1.933 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.381 0.435 2.270 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.654 -0.434 3.951 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.189 -1.223 3.513 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.640 -1.983 3.074 1.00 0.00 H new ATOM 182 N GLU A 12 -6.136 -0.876 1.676 1.00 0.00 N ATOM 183 CA GLU A 12 -7.528 -0.433 1.813 1.00 0.00 C ATOM 184 C GLU A 12 -7.693 1.097 1.705 1.00 0.00 C ATOM 185 O GLU A 12 -6.715 1.859 1.906 1.00 0.00 O ATOM 186 CB GLU A 12 -8.106 -1.070 3.093 1.00 0.00 C ATOM 187 CG GLU A 12 -8.332 -2.582 2.864 1.00 0.00 C ATOM 188 CD GLU A 12 -8.444 -3.380 4.168 1.00 0.00 C ATOM 189 OE1 GLU A 12 -7.376 -3.811 4.660 1.00 0.00 O ATOM 190 OE2 GLU A 12 -9.588 -3.573 4.637 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.778 1.493 1.228 1.00 0.00 O ATOM 0 H GLU A 12 -5.802 -1.376 2.500 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.120 -0.784 0.968 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.422 -0.917 3.928 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.047 -0.588 3.358 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.242 -2.723 2.280 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.508 -2.980 2.271 1.00 0.00 H new TER 198 GLU A 12