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 Single : A 1 SER N :NH3+ -125:sc= 0.119 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.162 USER MOD Single : A 3 THR OG1 : rot -160:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.37 X(o=-0.37,f=-0.088) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.731 3.102 3.356 1.00 0.00 N ATOM 2 CA SER A 1 6.522 2.621 4.075 1.00 0.00 C ATOM 3 C SER A 1 5.535 1.964 3.117 1.00 0.00 C ATOM 4 O SER A 1 5.842 1.750 1.944 1.00 0.00 O ATOM 5 CB SER A 1 5.865 3.813 4.774 1.00 0.00 C ATOM 6 OG SER A 1 4.930 3.382 5.748 1.00 0.00 O ATOM 0 H1 SER A 1 8.581 2.693 3.794 1.00 0.00 H new ATOM 0 H2 SER A 1 7.681 2.810 2.359 1.00 0.00 H new ATOM 0 H3 SER A 1 7.778 4.139 3.411 1.00 0.00 H new ATOM 0 HA SER A 1 6.817 1.870 4.808 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.630 4.428 5.247 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.364 4.440 4.037 1.00 0.00 H new ATOM 0 HG SER A 1 4.526 4.163 6.181 1.00 0.00 H new ATOM 14 N TRP A 2 4.349 1.645 3.623 1.00 0.00 N ATOM 15 CA TRP A 2 3.316 1.011 2.812 1.00 0.00 C ATOM 16 C TRP A 2 2.180 1.986 2.525 1.00 0.00 C ATOM 17 O TRP A 2 1.899 2.875 3.329 1.00 0.00 O ATOM 18 CB TRP A 2 2.787 -0.241 3.517 1.00 0.00 C ATOM 19 CG TRP A 2 3.532 -1.477 3.117 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.552 -2.077 3.797 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.331 -2.250 1.929 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.001 -3.175 3.102 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.266 -3.302 1.952 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.451 -2.157 0.848 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.346 -4.248 0.931 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.531 -3.091 -0.159 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.473 -4.125 -0.116 1.00 0.00 C ATOM 0 H TRP A 2 4.079 1.815 4.592 1.00 0.00 H new ATOM 0 HA TRP A 2 3.756 0.716 1.859 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.863 -0.107 4.596 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.729 -0.366 3.285 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.949 -1.739 4.743 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.757 -3.794 3.394 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.719 -1.364 0.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.070 -5.048 0.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.854 -3.025 -0.998 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.512 -4.840 -0.925 1.00 0.00 H new ATOM 38 N THR A 3 1.529 1.823 1.373 1.00 0.00 N ATOM 39 CA THR A 3 0.428 2.709 1.001 1.00 0.00 C ATOM 40 C THR A 3 -0.880 1.938 0.885 1.00 0.00 C ATOM 41 O THR A 3 -0.997 1.009 0.089 1.00 0.00 O ATOM 42 CB THR A 3 0.736 3.411 -0.322 1.00 0.00 C ATOM 43 OG1 THR A 3 2.023 4.002 -0.288 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.259 4.497 -0.669 1.00 0.00 C ATOM 0 H THR A 3 1.742 1.096 0.690 1.00 0.00 H new ATOM 0 HA THR A 3 0.318 3.457 1.787 1.00 0.00 H new ATOM 0 HB THR A 3 0.679 2.632 -1.083 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.084 4.694 -0.980 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.018 4.954 -1.619 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.256 4.064 -0.752 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.257 5.256 0.113 1.00 0.00 H new ATOM 52 N TRP A 4 -1.860 2.333 1.685 1.00 0.00 N ATOM 53 CA TRP A 4 -3.165 1.684 1.683 1.00 0.00 C ATOM 54 C TRP A 4 -4.131 2.436 0.771 1.00 0.00 C ATOM 55 O TRP A 4 -4.375 3.627 0.962 1.00 0.00 O ATOM 56 CB TRP A 4 -3.716 1.640 3.110 1.00 0.00 C ATOM 57 CG TRP A 4 -4.816 0.664 3.321 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.973 0.884 3.986 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.844 -0.684 2.891 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.745 -0.254 3.979 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.064 -1.236 3.307 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.951 -1.464 2.186 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.410 -2.555 3.033 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.283 -2.777 1.909 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.509 -3.312 2.332 1.00 0.00 C ATOM 0 H TRP A 4 -1.776 3.104 2.348 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.056 0.667 1.307 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.901 1.401 3.793 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.074 2.634 3.377 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.250 1.817 4.454 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.668 -0.351 4.402 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.007 -1.055 1.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.353 -2.967 3.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.590 -3.398 1.361 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.747 -4.340 2.101 1.00 0.00 H new ATOM 76 N GLU A 5 -4.672 1.740 -0.225 1.00 0.00 N ATOM 77 CA GLU A 5 -5.600 2.360 -1.165 1.00 0.00 C ATOM 78 C GLU A 5 -6.756 1.427 -1.521 1.00 0.00 C ATOM 79 O GLU A 5 -6.562 0.397 -2.166 1.00 0.00 O ATOM 80 CB GLU A 5 -4.861 2.776 -2.437 1.00 0.00 C ATOM 81 CG GLU A 5 -3.835 3.875 -2.213 1.00 0.00 C ATOM 82 CD GLU A 5 -4.293 5.218 -2.747 1.00 0.00 C ATOM 83 OE1 GLU A 5 -4.578 6.117 -1.928 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.366 5.371 -3.985 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.485 0.753 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.019 3.241 -0.679 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.361 1.904 -2.858 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.588 3.114 -3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.630 3.963 -1.146 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.898 3.596 -2.696 1.00 0.00 H new ATOM 91 N ASN A 6 -7.960 1.813 -1.112 1.00 0.00 N ATOM 92 CA ASN A 6 -9.167 1.039 -1.398 1.00 0.00 C ATOM 93 C ASN A 6 -8.987 -0.451 -1.103 1.00 0.00 C ATOM 94 O ASN A 6 -9.376 -1.300 -1.906 1.00 0.00 O ATOM 95 CB ASN A 6 -9.579 1.234 -2.858 1.00 0.00 C ATOM 96 CG ASN A 6 -11.062 1.508 -3.003 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.744 0.889 -3.820 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.571 2.440 -2.206 1.00 0.00 N ATOM 0 H ASN A 6 -8.128 2.665 -0.577 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.952 1.409 -0.738 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.015 2.063 -3.285 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.318 0.343 -3.429 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.564 2.667 -2.257 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.969 2.929 -1.543 1.00 0.00 H new ATOM 105 N GLY A 7 -8.415 -0.768 0.054 1.00 0.00 N ATOM 106 CA GLY A 7 -8.225 -2.158 0.422 1.00 0.00 C ATOM 107 C GLY A 7 -7.001 -2.789 -0.217 1.00 0.00 C ATOM 108 O GLY A 7 -6.898 -4.013 -0.285 1.00 0.00 O ATOM 0 H GLY A 7 -8.081 -0.091 0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.138 -2.230 1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.110 -2.726 0.135 1.00 0.00 H new ATOM 112 N LYS A 8 -6.070 -1.964 -0.690 1.00 0.00 N ATOM 113 CA LYS A 8 -4.859 -2.480 -1.323 1.00 0.00 C ATOM 114 C LYS A 8 -3.611 -1.764 -0.812 1.00 0.00 C ATOM 115 O LYS A 8 -3.613 -0.551 -0.614 1.00 0.00 O ATOM 116 CB LYS A 8 -4.955 -2.333 -2.843 1.00 0.00 C ATOM 117 CG LYS A 8 -3.755 -2.897 -3.585 1.00 0.00 C ATOM 118 CD LYS A 8 -3.728 -4.416 -3.529 1.00 0.00 C ATOM 119 CE LYS A 8 -2.311 -4.942 -3.374 1.00 0.00 C ATOM 120 NZ LYS A 8 -2.256 -6.139 -2.489 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.129 -0.947 -0.648 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.773 -3.535 -1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.857 -2.836 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.062 -1.277 -3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.783 -2.571 -4.625 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.838 -2.500 -3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.339 -4.761 -2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.171 -4.823 -4.438 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.909 -5.197 -4.355 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.676 -4.157 -2.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.272 -6.467 -2.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.616 -5.890 -1.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.842 -6.897 -2.894 1.00 0.00 H new ATOM 134 N TRP A 9 -2.545 -2.531 -0.606 1.00 0.00 N ATOM 135 CA TRP A 9 -1.282 -1.988 -0.121 1.00 0.00 C ATOM 136 C TRP A 9 -0.313 -1.736 -1.271 1.00 0.00 C ATOM 137 O TRP A 9 -0.256 -2.507 -2.229 1.00 0.00 O ATOM 138 CB TRP A 9 -0.659 -2.964 0.864 1.00 0.00 C ATOM 139 CG TRP A 9 -1.085 -2.747 2.262 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.662 -3.656 3.059 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.952 -1.555 3.021 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.906 -3.115 4.301 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.474 -1.813 4.298 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.440 -0.297 2.738 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.493 -0.845 5.298 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.457 0.662 3.722 1.00 0.00 C ATOM 147 CH2 TRP A 9 -0.979 0.387 4.990 1.00 0.00 C ATOM 0 H TRP A 9 -2.532 -3.538 -0.769 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.483 -1.036 0.371 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.918 -3.981 0.568 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.426 -2.882 0.807 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.901 -4.668 2.769 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.335 -3.600 5.089 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.035 -0.075 1.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.897 -1.057 6.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.061 1.645 3.513 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.977 1.162 5.742 1.00 0.00 H new ATOM 158 N THR A 10 0.454 -0.658 -1.163 1.00 0.00 N ATOM 159 CA THR A 10 1.430 -0.310 -2.187 1.00 0.00 C ATOM 160 C THR A 10 2.801 -0.077 -1.562 1.00 0.00 C ATOM 161 O THR A 10 2.950 0.748 -0.660 1.00 0.00 O ATOM 162 CB THR A 10 0.981 0.933 -2.958 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.323 1.326 -2.568 1.00 0.00 O ATOM 164 CG2 THR A 10 0.970 0.727 -4.456 1.00 0.00 C ATOM 0 H THR A 10 0.419 -0.010 -0.376 1.00 0.00 H new ATOM 0 HA THR A 10 1.504 -1.143 -2.886 1.00 0.00 H new ATOM 0 HB THR A 10 1.711 1.705 -2.715 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.589 2.123 -3.072 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.643 1.644 -4.947 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.974 0.472 -4.796 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.285 -0.083 -4.707 1.00 0.00 H new ATOM 172 N TRP A 11 3.798 -0.811 -2.041 1.00 0.00 N ATOM 173 CA TRP A 11 5.153 -0.685 -1.521 1.00 0.00 C ATOM 174 C TRP A 11 5.956 0.334 -2.322 1.00 0.00 C ATOM 175 O TRP A 11 5.708 0.542 -3.510 1.00 0.00 O ATOM 176 CB TRP A 11 5.858 -2.042 -1.546 1.00 0.00 C ATOM 177 CG TRP A 11 7.275 -1.986 -1.059 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.395 -2.346 -1.750 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.720 -1.539 0.226 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.511 -2.153 -0.972 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.123 -1.658 0.245 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.069 -1.051 1.361 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.884 -1.306 1.357 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.825 -0.702 2.463 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.220 -0.830 2.455 1.00 0.00 C ATOM 0 H TRP A 11 3.694 -1.498 -2.787 1.00 0.00 H new ATOM 0 HA TRP A 11 5.087 -0.335 -0.491 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.298 -2.746 -0.930 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.847 -2.430 -2.564 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.403 -2.727 -2.761 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.472 -2.347 -1.255 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.994 -0.948 1.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.959 -1.405 1.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.332 -0.324 3.346 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.783 -0.547 3.333 1.00 0.00 H new ATOM 196 N LYS A 12 6.924 0.964 -1.663 1.00 0.00 N ATOM 197 CA LYS A 12 7.770 1.960 -2.311 1.00 0.00 C ATOM 198 C LYS A 12 8.775 2.545 -1.323 1.00 0.00 C ATOM 199 O LYS A 12 9.986 2.427 -1.510 1.00 0.00 O ATOM 200 CB LYS A 12 6.916 3.080 -2.910 1.00 0.00 C ATOM 201 CG LYS A 12 5.833 3.588 -1.973 1.00 0.00 C ATOM 202 CD LYS A 12 4.706 4.261 -2.739 1.00 0.00 C ATOM 203 CE LYS A 12 4.883 5.770 -2.780 1.00 0.00 C ATOM 204 NZ LYS A 12 5.493 6.223 -4.061 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.142 0.802 -0.680 1.00 0.00 H new ATOM 0 HA LYS A 12 8.319 1.465 -3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.564 3.911 -3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.451 2.720 -3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.434 2.757 -1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.265 4.294 -1.264 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.672 3.870 -3.756 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.752 4.018 -2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.915 6.253 -2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.512 6.085 -1.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.597 7.258 -4.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.428 5.782 -4.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.880 5.946 -4.854 1.00 0.00 H new HETATM 218 N NH2 A 13 8.283 3.078 -0.210 1.00 0.00 N TER 219 NH2 A 13