USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 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 Set 1.1: A 3 THR OG1 : rot -38:sc= 0.353 USER MOD Set 1.2: A 10 THR OG1 : rot 20:sc= 0.758 USER MOD Single : A 1 SER N :NH3+ 159:sc= 1.88 (180deg=1.34) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.116 X(o=0.12,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.106 6.418 3.064 1.00 0.00 N ATOM 2 CA SER A 1 -5.649 5.305 2.241 1.00 0.00 C ATOM 3 C SER A 1 -4.622 4.192 2.073 1.00 0.00 C ATOM 4 O SER A 1 -3.527 4.252 2.633 1.00 0.00 O ATOM 5 CB SER A 1 -6.057 5.860 0.874 1.00 0.00 C ATOM 6 OG SER A 1 -7.417 6.257 0.870 1.00 0.00 O ATOM 0 H1 SER A 1 -5.649 7.285 2.877 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.181 6.173 4.072 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.108 6.576 2.819 1.00 0.00 H new ATOM 0 HA SER A 1 -6.516 4.878 2.746 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.426 6.712 0.621 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.894 5.103 0.107 1.00 0.00 H new ATOM 0 HG SER A 1 -7.652 6.609 -0.014 1.00 0.00 H new ATOM 14 N TRP A 2 -4.988 3.175 1.304 1.00 0.00 N ATOM 15 CA TRP A 2 -4.108 2.039 1.064 1.00 0.00 C ATOM 16 C TRP A 2 -3.581 2.039 -0.365 1.00 0.00 C ATOM 17 O TRP A 2 -4.346 2.159 -1.322 1.00 0.00 O ATOM 18 CB TRP A 2 -4.854 0.738 1.343 1.00 0.00 C ATOM 19 CG TRP A 2 -4.976 0.455 2.803 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.117 0.388 3.548 1.00 0.00 C ATOM 21 CD2 TRP A 2 -3.895 0.223 3.698 1.00 0.00 C ATOM 22 NE1 TRP A 2 -5.804 0.111 4.859 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.441 0.007 4.974 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.515 0.173 3.533 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -3.643 -0.256 6.086 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -1.725 -0.084 4.628 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.288 -0.297 5.894 1.00 0.00 C ATOM 0 H TRP A 2 -5.891 3.114 0.834 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.255 2.122 1.738 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.849 0.791 0.901 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.333 -0.088 0.858 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.117 0.531 3.166 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.475 0.001 5.620 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.072 0.333 2.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.077 -0.421 7.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.652 -0.123 4.511 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.640 -0.497 6.735 1.00 0.00 H new ATOM 38 N THR A 3 -2.271 1.888 -0.498 1.00 0.00 N ATOM 39 CA THR A 3 -1.630 1.850 -1.804 1.00 0.00 C ATOM 40 C THR A 3 -0.845 0.555 -1.952 1.00 0.00 C ATOM 41 O THR A 3 -0.055 0.198 -1.079 1.00 0.00 O ATOM 42 CB THR A 3 -0.701 3.052 -1.980 1.00 0.00 C ATOM 43 OG1 THR A 3 0.429 2.942 -1.133 1.00 0.00 O ATOM 44 CG2 THR A 3 -1.373 4.375 -1.681 1.00 0.00 C ATOM 0 H THR A 3 -1.628 1.789 0.288 1.00 0.00 H new ATOM 0 HA THR A 3 -2.399 1.894 -2.575 1.00 0.00 H new ATOM 0 HB THR A 3 -0.409 3.040 -3.030 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.157 2.560 -0.273 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.659 5.186 -1.825 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.220 4.513 -2.353 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.724 4.380 -0.649 1.00 0.00 H new ATOM 52 N TRP A 4 -1.069 -0.155 -3.050 1.00 0.00 N ATOM 53 CA TRP A 4 -0.384 -1.413 -3.282 1.00 0.00 C ATOM 54 C TRP A 4 0.924 -1.166 -4.030 1.00 0.00 C ATOM 55 O TRP A 4 0.942 -0.510 -5.071 1.00 0.00 O ATOM 56 CB TRP A 4 -1.329 -2.324 -4.068 1.00 0.00 C ATOM 57 CG TRP A 4 -0.686 -3.498 -4.728 1.00 0.00 C ATOM 58 CD1 TRP A 4 0.010 -3.497 -5.897 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.710 -4.851 -4.270 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.421 -4.774 -6.200 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.010 -5.623 -5.212 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.257 -5.481 -3.151 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.154 -6.999 -5.070 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.092 -6.845 -3.008 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.392 -7.592 -3.963 1.00 0.00 C ATOM 0 H TRP A 4 -1.717 0.120 -3.789 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.124 -1.897 -2.340 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.102 -2.688 -3.391 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.829 -1.728 -4.832 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.210 -2.622 -6.498 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.958 -5.045 -7.024 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.799 -4.912 -2.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.692 -7.577 -5.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.510 -7.343 -2.146 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.280 -8.657 -3.824 1.00 0.00 H new ATOM 76 N GLU A 5 2.019 -1.685 -3.480 1.00 0.00 N ATOM 77 CA GLU A 5 3.335 -1.505 -4.088 1.00 0.00 C ATOM 78 C GLU A 5 4.207 -2.751 -3.953 1.00 0.00 C ATOM 79 O GLU A 5 4.209 -3.412 -2.914 1.00 0.00 O ATOM 80 CB GLU A 5 4.044 -0.304 -3.458 1.00 0.00 C ATOM 81 CG GLU A 5 3.960 0.960 -4.299 1.00 0.00 C ATOM 82 CD GLU A 5 4.865 0.913 -5.514 1.00 0.00 C ATOM 83 OE1 GLU A 5 5.964 0.328 -5.413 1.00 0.00 O ATOM 84 OE2 GLU A 5 4.475 1.460 -6.567 1.00 0.00 O1- ATOM 0 H GLU A 5 2.022 -2.231 -2.619 1.00 0.00 H new ATOM 0 HA GLU A 5 3.180 -1.326 -5.152 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.609 -0.108 -2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.092 -0.555 -3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.930 1.108 -4.623 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.228 1.819 -3.684 1.00 0.00 H new ATOM 91 N ASN A 6 4.973 -3.041 -5.000 1.00 0.00 N ATOM 92 CA ASN A 6 5.888 -4.181 -5.002 1.00 0.00 C ATOM 93 C ASN A 6 5.237 -5.445 -4.446 1.00 0.00 C ATOM 94 O ASN A 6 5.892 -6.245 -3.778 1.00 0.00 O ATOM 95 CB ASN A 6 7.144 -3.848 -4.194 1.00 0.00 C ATOM 96 CG ASN A 6 8.407 -4.378 -4.845 1.00 0.00 C ATOM 97 OD1 ASN A 6 9.373 -3.641 -5.041 1.00 0.00 O ATOM 98 ND2 ASN A 6 8.405 -5.662 -5.184 1.00 0.00 N ATOM 0 H ASN A 6 4.979 -2.499 -5.864 1.00 0.00 H new ATOM 0 HA ASN A 6 6.157 -4.378 -6.040 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.223 -2.767 -4.080 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.051 -4.268 -3.193 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.227 -6.074 -5.626 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.582 -6.236 -5.003 1.00 0.00 H new ATOM 105 N GLY A 7 3.956 -5.629 -4.732 1.00 0.00 N ATOM 106 CA GLY A 7 3.262 -6.810 -4.257 1.00 0.00 C ATOM 107 C GLY A 7 2.854 -6.725 -2.796 1.00 0.00 C ATOM 108 O GLY A 7 2.614 -7.750 -2.159 1.00 0.00 O ATOM 0 H GLY A 7 3.387 -4.986 -5.282 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.372 -6.969 -4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.904 -7.680 -4.397 1.00 0.00 H new ATOM 112 N LYS A 8 2.780 -5.511 -2.254 1.00 0.00 N ATOM 113 CA LYS A 8 2.404 -5.332 -0.853 1.00 0.00 C ATOM 114 C LYS A 8 1.568 -4.070 -0.645 1.00 0.00 C ATOM 115 O LYS A 8 1.801 -3.044 -1.282 1.00 0.00 O ATOM 116 CB LYS A 8 3.656 -5.276 0.025 1.00 0.00 C ATOM 117 CG LYS A 8 4.016 -6.610 0.658 1.00 0.00 C ATOM 118 CD LYS A 8 3.004 -7.015 1.717 1.00 0.00 C ATOM 119 CE LYS A 8 3.123 -6.150 2.962 1.00 0.00 C ATOM 120 NZ LYS A 8 3.897 -6.827 4.038 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.973 -4.645 -2.757 1.00 0.00 H new ATOM 0 HA LYS A 8 1.793 -6.188 -0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.496 -4.931 -0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.504 -4.539 0.813 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.064 -7.379 -0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.007 -6.545 1.106 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.996 -6.931 1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.154 -8.061 1.984 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.607 -5.208 2.704 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.127 -5.906 3.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.955 -6.204 4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.422 -7.713 4.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.856 -7.037 3.696 1.00 0.00 H new ATOM 134 N TRP A 9 0.598 -4.159 0.263 1.00 0.00 N ATOM 135 CA TRP A 9 -0.277 -3.032 0.577 1.00 0.00 C ATOM 136 C TRP A 9 0.394 -2.098 1.584 1.00 0.00 C ATOM 137 O TRP A 9 0.836 -2.535 2.647 1.00 0.00 O ATOM 138 CB TRP A 9 -1.603 -3.545 1.147 1.00 0.00 C ATOM 139 CG TRP A 9 -2.613 -3.893 0.108 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.994 -5.143 -0.227 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.377 -2.999 -0.713 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.939 -5.105 -1.223 1.00 0.00 N ATOM 143 CE2 TRP A 9 -4.193 -3.796 -1.539 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.451 -1.607 -0.838 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -5.069 -3.251 -2.474 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -4.322 -1.067 -1.766 1.00 0.00 C ATOM 147 CH2 TRP A 9 -5.120 -1.887 -2.574 1.00 0.00 C ATOM 0 H TRP A 9 0.398 -5.005 0.797 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.471 -2.475 -0.340 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.408 -4.426 1.759 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -2.022 -2.785 1.807 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.610 -6.046 0.224 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.379 -5.917 -1.656 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.839 -0.966 -0.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.686 -3.881 -3.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.388 0.006 -1.870 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.789 -1.434 -3.290 1.00 0.00 H new ATOM 158 N THR A 10 0.468 -0.815 1.245 1.00 0.00 N ATOM 159 CA THR A 10 1.088 0.173 2.124 1.00 0.00 C ATOM 160 C THR A 10 0.161 1.364 2.352 1.00 0.00 C ATOM 161 O THR A 10 -0.608 1.741 1.469 1.00 0.00 O ATOM 162 CB THR A 10 2.413 0.653 1.531 1.00 0.00 C ATOM 163 OG1 THR A 10 2.368 0.627 0.116 1.00 0.00 O ATOM 164 CG2 THR A 10 3.600 -0.178 1.968 1.00 0.00 C ATOM 0 H THR A 10 0.107 -0.435 0.370 1.00 0.00 H new ATOM 0 HA THR A 10 1.277 -0.305 3.085 1.00 0.00 H new ATOM 0 HB THR A 10 2.545 1.669 1.903 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.434 0.625 -0.182 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.508 0.216 1.512 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.693 -0.138 3.053 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.456 -1.212 1.654 1.00 0.00 H new ATOM 172 N TRP A 11 0.241 1.954 3.541 1.00 0.00 N ATOM 173 CA TRP A 11 -0.591 3.104 3.882 1.00 0.00 C ATOM 174 C TRP A 11 0.128 4.407 3.547 1.00 0.00 C ATOM 175 O TRP A 11 0.995 4.859 4.294 1.00 0.00 O ATOM 176 CB TRP A 11 -0.956 3.076 5.368 1.00 0.00 C ATOM 177 CG TRP A 11 -1.833 4.216 5.789 1.00 0.00 C ATOM 178 CD1 TRP A 11 -1.431 5.391 6.356 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.260 4.290 5.681 1.00 0.00 C ATOM 180 NE1 TRP A 11 -2.519 6.191 6.606 1.00 0.00 N ATOM 181 CE2 TRP A 11 -3.653 5.538 6.201 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.245 3.423 5.194 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -4.986 5.939 6.248 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -5.567 3.823 5.242 1.00 0.00 C ATOM 185 CH2 TRP A 11 -5.927 5.072 5.765 1.00 0.00 C ATOM 0 H TRP A 11 0.873 1.655 4.284 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.506 3.049 3.292 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.462 2.137 5.592 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.041 3.094 5.959 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.407 5.653 6.576 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.488 7.120 7.025 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -3.977 2.459 4.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.267 6.901 6.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.336 3.162 4.870 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.969 5.356 5.787 1.00 0.00 H new ATOM 196 N LYS A 12 -0.238 5.005 2.418 1.00 0.00 N ATOM 197 CA LYS A 12 0.374 6.255 1.984 1.00 0.00 C ATOM 198 C LYS A 12 -0.351 6.824 0.768 1.00 0.00 C ATOM 199 O LYS A 12 -1.131 7.769 0.884 1.00 0.00 O ATOM 200 CB LYS A 12 1.851 6.034 1.656 1.00 0.00 C ATOM 201 CG LYS A 12 2.729 7.238 1.955 1.00 0.00 C ATOM 202 CD LYS A 12 4.167 7.001 1.522 1.00 0.00 C ATOM 203 CE LYS A 12 4.769 8.242 0.882 1.00 0.00 C ATOM 204 NZ LYS A 12 5.653 7.901 -0.268 1.00 0.00 N1+ ATOM 0 H LYS A 12 -0.955 4.644 1.788 1.00 0.00 H new ATOM 0 HA LYS A 12 0.293 6.974 2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.216 5.179 2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.946 5.779 0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.333 8.114 1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.701 7.454 3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.765 6.710 2.386 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.203 6.172 0.815 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.969 8.900 0.542 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.341 8.794 1.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.043 8.774 -0.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.431 7.294 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.102 7.396 -0.992 1.00 0.00 H new HETATM 218 N NH2 A 13 -0.010 6.333 -0.418 1.00 0.00 N TER 219 NH2 A 13