USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 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+ 164:sc= 1.94 (180deg=1.45) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.142 X(o=-0.14,f=-0.15) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.433) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.132 6.238 2.913 1.00 0.00 N ATOM 2 CA SER A 1 -5.515 5.237 1.884 1.00 0.00 C ATOM 3 C SER A 1 -4.487 4.116 1.795 1.00 0.00 C ATOM 4 O SER A 1 -3.453 4.153 2.462 1.00 0.00 O ATOM 5 CB SER A 1 -5.641 5.947 0.535 1.00 0.00 C ATOM 6 OG SER A 1 -4.502 6.748 0.272 1.00 0.00 O ATOM 0 H1 SER A 1 -5.683 7.109 2.772 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.327 5.854 3.860 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.118 6.452 2.828 1.00 0.00 H new ATOM 0 HA SER A 1 -6.468 4.786 2.162 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.761 5.209 -0.258 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.536 6.569 0.530 1.00 0.00 H new ATOM 0 HG SER A 1 -4.606 7.190 -0.597 1.00 0.00 H new ATOM 14 N TRP A 2 -4.783 3.118 0.971 1.00 0.00 N ATOM 15 CA TRP A 2 -3.892 1.978 0.795 1.00 0.00 C ATOM 16 C TRP A 2 -3.227 2.005 -0.576 1.00 0.00 C ATOM 17 O TRP A 2 -3.893 2.163 -1.599 1.00 0.00 O ATOM 18 CB TRP A 2 -4.672 0.677 0.967 1.00 0.00 C ATOM 19 CG TRP A 2 -4.990 0.389 2.397 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.223 0.311 2.977 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.042 0.161 3.433 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.092 0.032 4.318 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.758 -0.063 4.621 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.651 0.121 3.462 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.121 -0.324 5.832 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.019 -0.135 4.656 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.752 -0.356 5.831 1.00 0.00 C ATOM 0 H TRP A 2 -5.636 3.075 0.413 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.111 2.038 1.553 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.599 0.734 0.396 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.093 -0.148 0.553 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.162 0.448 2.460 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.861 -0.085 4.978 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.078 0.288 2.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.685 -0.495 6.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.940 -0.166 4.690 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.226 -0.555 6.753 1.00 0.00 H new ATOM 38 N THR A 3 -1.911 1.837 -0.586 1.00 0.00 N ATOM 39 CA THR A 3 -1.149 1.825 -1.826 1.00 0.00 C ATOM 40 C THR A 3 -0.486 0.468 -2.015 1.00 0.00 C ATOM 41 O THR A 3 0.178 -0.038 -1.111 1.00 0.00 O ATOM 42 CB THR A 3 -0.093 2.931 -1.815 1.00 0.00 C ATOM 43 OG1 THR A 3 0.720 2.859 -2.973 1.00 0.00 O ATOM 44 CG2 THR A 3 0.820 2.876 -0.609 1.00 0.00 C ATOM 0 H THR A 3 -1.348 1.707 0.255 1.00 0.00 H new ATOM 0 HA THR A 3 -1.830 2.006 -2.657 1.00 0.00 H new ATOM 0 HB THR A 3 -0.654 3.865 -1.783 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.388 3.575 -2.949 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.545 3.688 -0.664 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.228 2.979 0.300 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.345 1.921 -0.594 1.00 0.00 H new ATOM 52 N TRP A 4 -0.674 -0.123 -3.186 1.00 0.00 N ATOM 53 CA TRP A 4 -0.101 -1.424 -3.477 1.00 0.00 C ATOM 54 C TRP A 4 1.191 -1.258 -4.274 1.00 0.00 C ATOM 55 O TRP A 4 1.218 -0.557 -5.285 1.00 0.00 O ATOM 56 CB TRP A 4 -1.144 -2.239 -4.244 1.00 0.00 C ATOM 57 CG TRP A 4 -0.618 -3.448 -4.941 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.111 -3.503 -6.202 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.573 -4.780 -4.426 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.245 -4.794 -6.510 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.028 -5.597 -5.432 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.941 -5.358 -3.209 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.155 -6.966 -5.258 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.757 -6.715 -3.035 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.214 -7.507 -4.055 1.00 0.00 C ATOM 0 H TRP A 4 -1.219 0.280 -3.948 1.00 0.00 H new ATOM 0 HA TRP A 4 0.156 -1.952 -2.559 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.922 -2.551 -3.547 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.617 -1.591 -4.982 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.004 -2.656 -6.864 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.646 -5.104 -7.395 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.362 -4.754 -2.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.573 -7.579 -6.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.036 -7.173 -2.098 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.084 -8.566 -3.889 1.00 0.00 H new ATOM 76 N GLU A 5 2.266 -1.888 -3.803 1.00 0.00 N ATOM 77 CA GLU A 5 3.557 -1.778 -4.473 1.00 0.00 C ATOM 78 C GLU A 5 4.333 -3.093 -4.474 1.00 0.00 C ATOM 79 O GLU A 5 4.679 -3.626 -3.419 1.00 0.00 O ATOM 80 CB GLU A 5 4.398 -0.685 -3.811 1.00 0.00 C ATOM 81 CG GLU A 5 4.124 0.707 -4.356 1.00 0.00 C ATOM 82 CD GLU A 5 5.159 1.722 -3.911 1.00 0.00 C ATOM 83 OE1 GLU A 5 6.269 1.304 -3.520 1.00 0.00 O ATOM 84 OE2 GLU A 5 4.860 2.933 -3.954 1.00 0.00 O1- ATOM 0 H GLU A 5 2.268 -2.474 -2.968 1.00 0.00 H new ATOM 0 HA GLU A 5 3.355 -1.519 -5.512 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.206 -0.690 -2.738 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.454 -0.918 -3.947 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.103 0.669 -5.445 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.137 1.033 -4.029 1.00 0.00 H new ATOM 91 N ASN A 6 4.631 -3.586 -5.670 1.00 0.00 N ATOM 92 CA ASN A 6 5.403 -4.815 -5.843 1.00 0.00 C ATOM 93 C ASN A 6 4.940 -5.947 -4.925 1.00 0.00 C ATOM 94 O ASN A 6 5.757 -6.740 -4.457 1.00 0.00 O ATOM 95 CB ASN A 6 6.887 -4.535 -5.600 1.00 0.00 C ATOM 96 CG ASN A 6 7.784 -5.575 -6.243 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.432 -6.363 -5.555 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.825 -5.581 -7.570 1.00 0.00 N ATOM 0 H ASN A 6 4.346 -3.148 -6.546 1.00 0.00 H new ATOM 0 HA ASN A 6 5.240 -5.146 -6.869 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.137 -3.550 -5.994 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.078 -4.508 -4.527 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.411 -6.258 -8.059 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.271 -4.909 -8.100 1.00 0.00 H new ATOM 105 N GLY A 7 3.636 -6.045 -4.689 1.00 0.00 N ATOM 106 CA GLY A 7 3.131 -7.119 -3.851 1.00 0.00 C ATOM 107 C GLY A 7 2.951 -6.740 -2.392 1.00 0.00 C ATOM 108 O GLY A 7 2.911 -7.618 -1.530 1.00 0.00 O ATOM 0 H GLY A 7 2.928 -5.410 -5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.173 -7.454 -4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.815 -7.965 -3.913 1.00 0.00 H new ATOM 112 N LYS A 8 2.848 -5.448 -2.095 1.00 0.00 N ATOM 113 CA LYS A 8 2.682 -5.018 -0.708 1.00 0.00 C ATOM 114 C LYS A 8 1.774 -3.796 -0.579 1.00 0.00 C ATOM 115 O LYS A 8 1.957 -2.792 -1.266 1.00 0.00 O ATOM 116 CB LYS A 8 4.046 -4.717 -0.085 1.00 0.00 C ATOM 117 CG LYS A 8 4.912 -5.950 0.109 1.00 0.00 C ATOM 118 CD LYS A 8 4.343 -6.869 1.178 1.00 0.00 C ATOM 119 CE LYS A 8 4.370 -6.212 2.549 1.00 0.00 C ATOM 120 NZ LYS A 8 4.223 -7.208 3.646 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.876 -4.693 -2.780 1.00 0.00 H new ATOM 0 HA LYS A 8 2.202 -5.838 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.577 -4.007 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.896 -4.233 0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.991 -6.492 -0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.921 -5.647 0.388 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.318 -7.136 0.922 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.917 -7.795 1.206 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.308 -5.671 2.674 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.567 -5.478 2.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.246 -6.720 4.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.317 -7.707 3.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.003 -7.894 3.599 1.00 0.00 H new ATOM 134 N TRP A 9 0.806 -3.894 0.332 1.00 0.00 N ATOM 135 CA TRP A 9 -0.131 -2.803 0.594 1.00 0.00 C ATOM 136 C TRP A 9 0.427 -1.884 1.681 1.00 0.00 C ATOM 137 O TRP A 9 0.795 -2.345 2.762 1.00 0.00 O ATOM 138 CB TRP A 9 -1.482 -3.371 1.041 1.00 0.00 C ATOM 139 CG TRP A 9 -2.389 -3.738 -0.084 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.789 -4.990 -0.399 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.019 -2.860 -1.026 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.618 -4.966 -1.493 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.777 -3.666 -1.897 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.015 -1.475 -1.225 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.521 -3.136 -2.948 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.756 -0.950 -2.268 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.498 -1.779 -3.118 1.00 0.00 C ATOM 0 H TRP A 9 0.650 -4.724 0.904 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.269 -2.229 -0.322 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.308 -4.254 1.656 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.982 -2.637 1.672 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.498 -5.883 0.134 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.045 -5.781 -1.933 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.444 -0.828 -0.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.095 -3.773 -3.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.762 0.118 -2.430 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.064 -1.338 -3.925 1.00 0.00 H new ATOM 158 N THR A 10 0.494 -0.588 1.392 1.00 0.00 N ATOM 159 CA THR A 10 1.017 0.379 2.354 1.00 0.00 C ATOM 160 C THR A 10 0.047 1.540 2.554 1.00 0.00 C ATOM 161 O THR A 10 -0.617 1.975 1.615 1.00 0.00 O ATOM 162 CB THR A 10 2.373 0.910 1.888 1.00 0.00 C ATOM 163 OG1 THR A 10 3.031 -0.043 1.072 1.00 0.00 O ATOM 164 CG2 THR A 10 3.304 1.257 3.030 1.00 0.00 C ATOM 0 H THR A 10 0.195 -0.184 0.505 1.00 0.00 H new ATOM 0 HA THR A 10 1.139 -0.133 3.309 1.00 0.00 H new ATOM 0 HB THR A 10 2.151 1.821 1.332 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.896 0.316 0.782 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.248 1.628 2.630 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.846 2.026 3.652 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.489 0.367 3.632 1.00 0.00 H new ATOM 172 N TRP A 11 -0.028 2.040 3.783 1.00 0.00 N ATOM 173 CA TRP A 11 -0.915 3.152 4.102 1.00 0.00 C ATOM 174 C TRP A 11 -0.209 4.486 3.889 1.00 0.00 C ATOM 175 O TRP A 11 0.579 4.924 4.729 1.00 0.00 O ATOM 176 CB TRP A 11 -1.407 3.047 5.547 1.00 0.00 C ATOM 177 CG TRP A 11 -2.376 4.126 5.926 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.100 5.263 6.630 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.776 4.170 5.624 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.241 6.011 6.783 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.284 5.362 6.175 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.651 3.319 4.940 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.624 5.723 6.064 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -5.981 3.679 4.831 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.456 4.871 5.391 1.00 0.00 C ATOM 0 H TRP A 11 0.515 1.693 4.574 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.773 3.102 3.432 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.881 2.076 5.692 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.549 3.087 6.219 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.126 5.534 7.011 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.303 6.905 7.270 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.294 2.397 4.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.993 6.642 6.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.665 3.030 4.305 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.501 5.123 5.289 1.00 0.00 H new ATOM 196 N LYS A 12 -0.493 5.128 2.761 1.00 0.00 N ATOM 197 CA LYS A 12 0.118 6.412 2.438 1.00 0.00 C ATOM 198 C LYS A 12 -0.435 6.963 1.128 1.00 0.00 C ATOM 199 O LYS A 12 0.185 6.826 0.073 1.00 0.00 O ATOM 200 CB LYS A 12 1.638 6.265 2.344 1.00 0.00 C ATOM 201 CG LYS A 12 2.399 7.481 2.846 1.00 0.00 C ATOM 202 CD LYS A 12 3.746 7.092 3.434 1.00 0.00 C ATOM 203 CE LYS A 12 4.631 6.413 2.401 1.00 0.00 C ATOM 204 NZ LYS A 12 4.613 4.930 2.543 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.142 4.780 2.055 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.124 7.114 3.236 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.946 5.391 2.918 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.913 6.078 1.306 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.548 8.182 2.025 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.806 7.996 3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.248 7.981 3.816 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.595 6.423 4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.296 6.686 1.400 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.654 6.775 2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.451 4.527 2.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.622 4.678 3.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.753 4.549 2.099 1.00 0.00 H new