USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 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+ 168:sc= 1.16 (180deg=1.03) USER MOD Single : A 1 SER OG : rot 20:sc= 1.24 USER MOD Single : A 3 THR OG1 : rot -150:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0345 K(o=-0.034,f=-2.1!) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0197) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0108 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.110 9.167 0.007 1.00 0.00 N ATOM 2 CA SER A 1 -3.762 8.075 0.749 1.00 0.00 C ATOM 3 C SER A 1 -3.032 6.748 0.566 1.00 0.00 C ATOM 4 O SER A 1 -2.698 6.347 -0.548 1.00 0.00 O ATOM 5 CB SER A 1 -5.245 7.962 0.380 1.00 0.00 C ATOM 6 OG SER A 1 -5.510 7.963 -1.015 1.00 0.00 O ATOM 0 H1 SER A 1 -3.737 9.996 -0.012 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.216 9.420 0.475 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.915 8.857 -0.967 1.00 0.00 H new ATOM 0 HA SER A 1 -3.705 8.323 1.809 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.644 7.044 0.811 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.784 8.791 0.839 1.00 0.00 H new ATOM 0 HG SER A 1 -4.697 7.716 -1.503 1.00 0.00 H new ATOM 14 N TRP A 2 -2.762 6.059 1.680 1.00 0.00 N ATOM 15 CA TRP A 2 -2.256 4.688 1.657 1.00 0.00 C ATOM 16 C TRP A 2 -3.400 3.691 1.409 1.00 0.00 C ATOM 17 O TRP A 2 -4.505 3.855 1.924 1.00 0.00 O ATOM 18 CB TRP A 2 -1.521 4.382 2.969 1.00 0.00 C ATOM 19 CG TRP A 2 -0.184 5.046 3.145 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.071 6.121 3.927 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.112 4.633 2.604 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.416 6.426 3.874 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.120 5.488 3.146 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.546 3.587 1.758 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.487 5.296 2.891 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.916 3.384 1.492 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.886 4.232 2.062 1.00 0.00 C ATOM 0 H TRP A 2 -2.889 6.437 2.619 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.548 4.583 0.835 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.163 4.676 3.799 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.381 3.303 3.041 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.666 6.659 4.505 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.837 7.242 4.317 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.815 2.932 1.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.223 5.957 3.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.223 2.574 0.848 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.934 4.065 1.863 1.00 0.00 H new ATOM 38 N THR A 3 -3.161 2.649 0.609 1.00 0.00 N ATOM 39 CA THR A 3 -4.167 1.642 0.232 1.00 0.00 C ATOM 40 C THR A 3 -3.558 0.235 0.230 1.00 0.00 C ATOM 41 O THR A 3 -2.420 0.035 -0.204 1.00 0.00 O ATOM 42 CB THR A 3 -4.800 2.070 -1.100 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.659 3.152 -0.803 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.635 1.014 -1.824 1.00 0.00 C ATOM 0 H THR A 3 -2.245 2.474 0.195 1.00 0.00 H new ATOM 0 HA THR A 3 -4.969 1.588 0.968 1.00 0.00 H new ATOM 0 HB THR A 3 -3.973 2.297 -1.773 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.406 3.161 -1.438 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.029 1.433 -2.750 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.010 0.151 -2.053 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.462 0.704 -1.186 1.00 0.00 H new ATOM 52 N TRP A 4 -4.276 -0.695 0.876 1.00 0.00 N ATOM 53 CA TRP A 4 -3.894 -2.093 1.066 1.00 0.00 C ATOM 54 C TRP A 4 -4.064 -2.941 -0.199 1.00 0.00 C ATOM 55 O TRP A 4 -5.173 -3.129 -0.705 1.00 0.00 O ATOM 56 CB TRP A 4 -4.707 -2.677 2.237 1.00 0.00 C ATOM 57 CG TRP A 4 -4.503 -4.134 2.555 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.342 -5.139 2.213 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.410 -4.769 3.289 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.861 -6.339 2.702 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.663 -6.169 3.362 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.218 -4.305 3.881 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.782 -7.063 3.990 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.322 -5.187 4.511 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.604 -6.563 4.571 1.00 0.00 C ATOM 0 H TRP A 4 -5.179 -0.479 1.298 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.829 -2.121 1.297 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.474 -2.100 3.132 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.765 -2.522 2.025 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.252 -5.021 1.643 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.333 -7.236 2.589 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.988 -3.250 3.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.006 -8.119 4.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.413 -4.805 4.951 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.916 -7.235 5.063 1.00 0.00 H new ATOM 76 N GLU A 5 -2.958 -3.522 -0.669 1.00 0.00 N ATOM 77 CA GLU A 5 -2.935 -4.373 -1.846 1.00 0.00 C ATOM 78 C GLU A 5 -2.086 -5.619 -1.561 1.00 0.00 C ATOM 79 O GLU A 5 -0.916 -5.489 -1.208 1.00 0.00 O ATOM 80 CB GLU A 5 -2.385 -3.606 -3.064 1.00 0.00 C ATOM 81 CG GLU A 5 -3.433 -2.702 -3.737 1.00 0.00 C ATOM 82 CD GLU A 5 -2.856 -1.849 -4.875 1.00 0.00 C ATOM 83 OE1 GLU A 5 -1.829 -2.257 -5.461 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.465 -0.791 -5.147 1.00 0.00 O ATOM 0 H GLU A 5 -2.043 -3.409 -0.232 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.954 -4.682 -2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.538 -2.997 -2.749 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.008 -4.321 -3.795 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.239 -3.322 -4.129 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.872 -2.045 -2.986 1.00 0.00 H new ATOM 91 N ASN A 6 -2.663 -6.817 -1.726 1.00 0.00 N ATOM 92 CA ASN A 6 -1.998 -8.129 -1.719 1.00 0.00 C ATOM 93 C ASN A 6 -0.854 -8.281 -0.692 1.00 0.00 C ATOM 94 O ASN A 6 0.267 -8.658 -1.034 1.00 0.00 O ATOM 95 CB ASN A 6 -1.588 -8.468 -3.166 1.00 0.00 C ATOM 96 CG ASN A 6 -2.784 -8.690 -4.086 1.00 0.00 C ATOM 97 OD1 ASN A 6 -3.930 -8.422 -3.754 1.00 0.00 O ATOM 98 ND2 ASN A 6 -2.554 -9.205 -5.275 1.00 0.00 N ATOM 0 H ASN A 6 -3.668 -6.902 -1.877 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.713 -8.869 -1.360 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.976 -7.659 -3.564 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.968 -9.364 -3.162 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.330 -9.379 -5.914 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.600 -9.430 -5.557 1.00 0.00 H new ATOM 105 N GLY A 7 -1.164 -8.017 0.584 1.00 0.00 N ATOM 106 CA GLY A 7 -0.226 -8.148 1.702 1.00 0.00 C ATOM 107 C GLY A 7 0.576 -6.880 2.020 1.00 0.00 C ATOM 108 O GLY A 7 1.365 -6.903 2.962 1.00 0.00 O ATOM 0 H GLY A 7 -2.090 -7.701 0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.782 -8.442 2.592 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.471 -8.956 1.480 1.00 0.00 H new ATOM 112 N LYS A 8 0.405 -5.798 1.245 1.00 0.00 N ATOM 113 CA LYS A 8 1.229 -4.582 1.269 1.00 0.00 C ATOM 114 C LYS A 8 0.376 -3.312 1.356 1.00 0.00 C ATOM 115 O LYS A 8 -0.852 -3.339 1.293 1.00 0.00 O ATOM 116 CB LYS A 8 2.122 -4.507 0.009 1.00 0.00 C ATOM 117 CG LYS A 8 2.677 -5.848 -0.485 1.00 0.00 C ATOM 118 CD LYS A 8 3.596 -5.624 -1.689 1.00 0.00 C ATOM 119 CE LYS A 8 4.106 -6.952 -2.253 1.00 0.00 C ATOM 120 NZ LYS A 8 3.043 -7.682 -2.965 1.00 0.00 N ATOM 0 H LYS A 8 -0.344 -5.746 0.555 1.00 0.00 H new ATOM 0 HA LYS A 8 1.852 -4.639 2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.546 -4.052 -0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.959 -3.841 0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.228 -6.340 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.857 -6.510 -0.762 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.057 -5.080 -2.465 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.442 -5.003 -1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.937 -6.764 -2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.491 -7.569 -1.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.449 -8.517 -3.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.316 -7.986 -2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.612 -7.060 -3.678 1.00 0.00 H new ATOM 134 N TRP A 9 1.063 -2.174 1.412 1.00 0.00 N ATOM 135 CA TRP A 9 0.500 -0.831 1.379 1.00 0.00 C ATOM 136 C TRP A 9 1.164 -0.049 0.246 1.00 0.00 C ATOM 137 O TRP A 9 2.384 -0.109 0.098 1.00 0.00 O ATOM 138 CB TRP A 9 0.757 -0.146 2.727 1.00 0.00 C ATOM 139 CG TRP A 9 -0.090 -0.600 3.872 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.332 -1.328 4.931 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.465 -0.218 4.166 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.681 -1.397 5.869 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.771 -0.640 5.489 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.447 0.528 3.481 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.958 -0.265 6.135 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.643 0.906 4.113 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.892 0.526 5.443 1.00 0.00 C ATOM 0 H TRP A 9 2.080 -2.166 1.485 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.575 -0.870 1.205 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.803 -0.297 2.994 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.613 0.927 2.599 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.306 -1.783 5.028 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.630 -1.938 6.732 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.276 0.813 2.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.152 -0.579 7.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.374 1.491 3.575 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.801 0.842 5.934 1.00 0.00 H new ATOM 158 N THR A 10 0.380 0.710 -0.526 1.00 0.00 N ATOM 159 CA THR A 10 0.888 1.617 -1.570 1.00 0.00 C ATOM 160 C THR A 10 0.229 2.996 -1.489 1.00 0.00 C ATOM 161 O THR A 10 -0.832 3.151 -0.883 1.00 0.00 O ATOM 162 CB THR A 10 0.771 0.962 -2.958 1.00 0.00 C ATOM 163 OG1 THR A 10 1.276 1.838 -3.938 1.00 0.00 O ATOM 164 CG2 THR A 10 -0.648 0.554 -3.358 1.00 0.00 C ATOM 0 H THR A 10 -0.637 0.715 -0.446 1.00 0.00 H new ATOM 0 HA THR A 10 1.950 1.792 -1.395 1.00 0.00 H new ATOM 0 HB THR A 10 1.352 0.042 -2.892 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.202 1.419 -4.821 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.631 0.102 -4.350 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.036 -0.166 -2.638 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.290 1.435 -3.372 1.00 0.00 H new ATOM 172 N TRP A 11 0.905 4.016 -2.028 1.00 0.00 N ATOM 173 CA TRP A 11 0.532 5.427 -1.936 1.00 0.00 C ATOM 174 C TRP A 11 -0.231 5.836 -3.201 1.00 0.00 C ATOM 175 O TRP A 11 0.364 6.018 -4.264 1.00 0.00 O ATOM 176 CB TRP A 11 1.773 6.301 -1.671 1.00 0.00 C ATOM 177 CG TRP A 11 1.455 7.761 -1.590 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.531 8.643 -2.611 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.896 8.501 -0.467 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.033 9.867 -2.205 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.576 9.821 -0.904 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.586 8.168 0.867 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.065 10.751 -0.070 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.055 9.089 1.713 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.381 10.375 1.249 1.00 0.00 C ATOM 0 H TRP A 11 1.762 3.872 -2.562 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.135 5.582 -1.088 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.241 5.985 -0.739 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.502 6.137 -2.465 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.921 8.425 -3.594 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.007 10.700 -2.793 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.845 7.190 1.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.311 11.737 -0.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.299 8.807 2.727 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.875 11.076 1.906 1.00 0.00 H new ATOM 196 N LYS A 12 -1.560 5.953 -3.083 1.00 0.00 N ATOM 197 CA LYS A 12 -2.506 6.147 -4.186 1.00 0.00 C ATOM 198 C LYS A 12 -3.229 7.488 -4.034 1.00 0.00 C ATOM 199 O LYS A 12 -3.727 7.831 -2.961 1.00 0.00 O ATOM 200 CB LYS A 12 -3.488 4.957 -4.222 1.00 0.00 C ATOM 201 CG LYS A 12 -4.439 5.034 -5.430 1.00 0.00 C ATOM 202 CD LYS A 12 -5.391 3.834 -5.555 1.00 0.00 C ATOM 203 CE LYS A 12 -6.576 3.942 -4.592 1.00 0.00 C ATOM 204 NZ LYS A 12 -7.594 2.921 -4.887 1.00 0.00 N ATOM 0 H LYS A 12 -2.024 5.913 -2.176 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.974 6.179 -5.137 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.926 4.024 -4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.071 4.940 -3.301 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.030 5.947 -5.356 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.846 5.111 -6.341 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.760 3.769 -6.579 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.843 2.913 -5.354 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.227 3.826 -3.566 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.020 4.935 -4.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.386 3.017 -4.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.943 3.049 -5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.174 1.974 -4.792 1.00 0.00 H new HETATM 218 N NH2 A 13 -3.311 8.247 -5.120 1.00 0.00 N TER 221 NH2 A 13