USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 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+ 157:sc= 0.615 (180deg=0.296) USER MOD Single : A 1 SER OG : rot 180:sc=-0.00429 USER MOD Single : A 3 THR OG1 : rot -15:sc= 0.497 USER MOD Single : A 6 ASN : amide:sc= 0.739 K(o=0.74,f=-0.08) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.016 9.390 0.325 1.00 0.00 N ATOM 2 CA SER A 1 -3.164 8.377 1.384 1.00 0.00 C ATOM 3 C SER A 1 -2.601 7.019 0.970 1.00 0.00 C ATOM 4 O SER A 1 -2.412 6.741 -0.217 1.00 0.00 O ATOM 5 CB SER A 1 -4.635 8.203 1.757 1.00 0.00 C ATOM 6 OG SER A 1 -4.709 7.542 3.002 1.00 0.00 O ATOM 0 H1 SER A 1 -3.720 10.143 0.464 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.060 9.798 0.366 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.163 8.946 -0.604 1.00 0.00 H new ATOM 0 HA SER A 1 -2.596 8.739 2.241 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.128 9.173 1.814 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.154 7.626 0.991 1.00 0.00 H new ATOM 0 HG SER A 1 -5.649 7.425 3.255 1.00 0.00 H new ATOM 14 N TRP A 2 -2.343 6.163 1.960 1.00 0.00 N ATOM 15 CA TRP A 2 -2.040 4.755 1.755 1.00 0.00 C ATOM 16 C TRP A 2 -3.307 3.897 1.647 1.00 0.00 C ATOM 17 O TRP A 2 -4.286 4.112 2.357 1.00 0.00 O ATOM 18 CB TRP A 2 -1.186 4.249 2.919 1.00 0.00 C ATOM 19 CG TRP A 2 0.210 4.772 2.940 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.675 5.768 3.727 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.356 4.274 2.189 1.00 0.00 C ATOM 22 NE1 TRP A 2 2.028 5.938 3.496 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.512 4.991 2.614 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.538 3.252 1.231 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.796 4.681 2.146 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.825 2.916 0.767 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.952 3.623 1.229 1.00 0.00 C ATOM 0 H TRP A 2 -2.340 6.439 2.942 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.500 4.667 0.812 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.675 4.519 3.855 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.151 3.160 2.880 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.083 6.341 4.426 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.596 6.670 3.923 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.679 2.721 0.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.653 5.245 2.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.948 2.114 0.055 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.938 3.354 0.880 1.00 0.00 H new ATOM 38 N THR A 3 -3.235 2.864 0.805 1.00 0.00 N ATOM 39 CA THR A 3 -4.282 1.868 0.557 1.00 0.00 C ATOM 40 C THR A 3 -3.703 0.458 0.649 1.00 0.00 C ATOM 41 O THR A 3 -2.586 0.210 0.191 1.00 0.00 O ATOM 42 CB THR A 3 -4.935 2.076 -0.821 1.00 0.00 C ATOM 43 OG1 THR A 3 -3.982 2.152 -1.861 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.783 3.348 -0.863 1.00 0.00 C ATOM 0 H THR A 3 -2.399 2.690 0.247 1.00 0.00 H new ATOM 0 HA THR A 3 -5.049 1.993 1.321 1.00 0.00 H new ATOM 0 HB THR A 3 -5.569 1.203 -0.974 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.092 2.302 -1.479 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.226 3.457 -1.853 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.575 3.282 -0.117 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.154 4.212 -0.650 1.00 0.00 H new ATOM 52 N TRP A 4 -4.452 -0.458 1.270 1.00 0.00 N ATOM 53 CA TRP A 4 -4.107 -1.877 1.365 1.00 0.00 C ATOM 54 C TRP A 4 -4.524 -2.637 0.103 1.00 0.00 C ATOM 55 O TRP A 4 -5.709 -2.708 -0.236 1.00 0.00 O ATOM 56 CB TRP A 4 -4.777 -2.494 2.600 1.00 0.00 C ATOM 57 CG TRP A 4 -4.656 -3.989 2.695 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.525 -4.888 2.179 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.571 -4.775 3.272 1.00 0.00 C ATOM 60 NE1 TRP A 4 -5.083 -6.169 2.445 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.875 -6.158 3.110 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.352 -4.453 3.902 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -3.016 -7.174 3.557 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.470 -5.461 4.334 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.797 -6.818 4.160 1.00 0.00 C ATOM 0 H TRP A 4 -5.333 -0.228 1.730 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.024 -1.959 1.462 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.340 -2.050 3.494 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.834 -2.228 2.595 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.428 -4.641 1.640 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.587 -7.016 2.183 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.091 -3.416 4.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.287 -8.213 3.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.535 -5.191 4.803 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.112 -7.586 4.489 1.00 0.00 H new ATOM 76 N GLU A 5 -3.566 -3.319 -0.526 1.00 0.00 N ATOM 77 CA GLU A 5 -3.826 -4.106 -1.718 1.00 0.00 C ATOM 78 C GLU A 5 -2.926 -5.348 -1.745 1.00 0.00 C ATOM 79 O GLU A 5 -1.771 -5.284 -1.338 1.00 0.00 O ATOM 80 CB GLU A 5 -3.709 -3.237 -2.989 1.00 0.00 C ATOM 81 CG GLU A 5 -2.504 -2.289 -3.110 1.00 0.00 C ATOM 82 CD GLU A 5 -1.147 -2.977 -3.245 1.00 0.00 C ATOM 83 OE1 GLU A 5 -0.942 -3.639 -4.286 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.326 -2.802 -2.317 1.00 0.00 O ATOM 0 H GLU A 5 -2.593 -3.337 -0.220 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.854 -4.467 -1.694 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.695 -3.905 -3.850 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.615 -2.636 -3.067 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.655 -1.644 -3.976 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.480 -1.643 -2.232 1.00 0.00 H new ATOM 91 N ASN A 6 -3.436 -6.483 -2.235 1.00 0.00 N ATOM 92 CA ASN A 6 -2.662 -7.695 -2.562 1.00 0.00 C ATOM 93 C ASN A 6 -1.688 -8.241 -1.472 1.00 0.00 C ATOM 94 O ASN A 6 -0.786 -9.010 -1.800 1.00 0.00 O ATOM 95 CB ASN A 6 -1.973 -7.414 -3.919 1.00 0.00 C ATOM 96 CG ASN A 6 -1.798 -8.636 -4.811 1.00 0.00 C ATOM 97 OD1 ASN A 6 -2.436 -8.765 -5.842 1.00 0.00 O ATOM 98 ND2 ASN A 6 -0.933 -9.558 -4.449 1.00 0.00 N ATOM 0 H ASN A 6 -4.433 -6.591 -2.423 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.359 -8.531 -2.618 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.556 -6.668 -4.459 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.993 -6.977 -3.729 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.794 -10.384 -5.031 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.401 -9.447 -3.586 1.00 0.00 H new ATOM 105 N GLY A 7 -1.840 -7.868 -0.190 1.00 0.00 N ATOM 106 CA GLY A 7 -0.942 -8.260 0.913 1.00 0.00 C ATOM 107 C GLY A 7 0.089 -7.192 1.304 1.00 0.00 C ATOM 108 O GLY A 7 1.004 -7.479 2.076 1.00 0.00 O ATOM 0 H GLY A 7 -2.608 -7.271 0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.546 -8.502 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.414 -9.170 0.629 1.00 0.00 H new ATOM 112 N LYS A 8 -0.034 -5.983 0.746 1.00 0.00 N ATOM 113 CA LYS A 8 0.925 -4.881 0.810 1.00 0.00 C ATOM 114 C LYS A 8 0.167 -3.541 0.925 1.00 0.00 C ATOM 115 O LYS A 8 -1.065 -3.496 0.898 1.00 0.00 O ATOM 116 CB LYS A 8 1.794 -5.026 -0.462 1.00 0.00 C ATOM 117 CG LYS A 8 3.058 -4.165 -0.615 1.00 0.00 C ATOM 118 CD LYS A 8 4.166 -4.503 0.393 1.00 0.00 C ATOM 119 CE LYS A 8 4.074 -3.687 1.684 1.00 0.00 C ATOM 120 NZ LYS A 8 5.069 -4.146 2.668 1.00 0.00 N ATOM 0 H LYS A 8 -0.861 -5.735 0.203 1.00 0.00 H new ATOM 0 HA LYS A 8 1.573 -4.904 1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.099 -6.070 -0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.154 -4.822 -1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.449 -4.287 -1.625 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.787 -3.115 -0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.115 -5.564 0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.137 -4.329 -0.071 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.234 -2.632 1.464 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.072 -3.776 2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.987 -3.578 3.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.899 -5.147 2.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.024 -4.038 2.272 1.00 0.00 H new ATOM 134 N TRP A 9 0.901 -2.432 1.045 1.00 0.00 N ATOM 135 CA TRP A 9 0.367 -1.066 1.001 1.00 0.00 C ATOM 136 C TRP A 9 0.841 -0.349 -0.271 1.00 0.00 C ATOM 137 O TRP A 9 2.001 -0.493 -0.654 1.00 0.00 O ATOM 138 CB TRP A 9 0.823 -0.263 2.232 1.00 0.00 C ATOM 139 CG TRP A 9 0.236 -0.647 3.554 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.852 -1.390 4.501 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.038 -0.228 4.135 1.00 0.00 C ATOM 142 NE1 TRP A 9 0.057 -1.450 5.629 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.098 -0.711 5.476 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.129 0.551 3.688 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.156 -0.398 6.342 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.204 0.859 4.540 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.218 0.393 5.866 1.00 0.00 C ATOM 0 H TRP A 9 1.912 -2.459 1.179 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.721 -1.131 0.999 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.907 -0.346 2.307 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.595 0.788 2.053 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.817 -1.863 4.392 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.294 -1.975 6.470 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.137 0.917 2.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.156 -0.759 7.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.025 1.458 4.173 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.042 0.642 6.518 1.00 0.00 H new ATOM 158 N THR A 10 -0.004 0.517 -0.849 1.00 0.00 N ATOM 159 CA THR A 10 0.383 1.446 -1.927 1.00 0.00 C ATOM 160 C THR A 10 -0.228 2.837 -1.733 1.00 0.00 C ATOM 161 O THR A 10 -1.296 2.985 -1.132 1.00 0.00 O ATOM 162 CB THR A 10 0.070 0.865 -3.315 1.00 0.00 C ATOM 163 OG1 THR A 10 0.818 1.584 -4.266 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.393 0.951 -3.749 1.00 0.00 C ATOM 0 H THR A 10 -0.985 0.595 -0.581 1.00 0.00 H new ATOM 0 HA THR A 10 1.464 1.571 -1.870 1.00 0.00 H new ATOM 0 HB THR A 10 0.319 -0.194 -3.252 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.636 1.230 -5.161 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.504 0.514 -4.741 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.016 0.405 -3.040 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.704 1.995 -3.776 1.00 0.00 H new ATOM 172 N TRP A 11 0.470 3.877 -2.199 1.00 0.00 N ATOM 173 CA TRP A 11 0.025 5.270 -2.095 1.00 0.00 C ATOM 174 C TRP A 11 -0.933 5.610 -3.242 1.00 0.00 C ATOM 175 O TRP A 11 -0.693 5.229 -4.388 1.00 0.00 O ATOM 176 CB TRP A 11 1.230 6.217 -2.102 1.00 0.00 C ATOM 177 CG TRP A 11 0.915 7.666 -1.852 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.859 8.652 -2.779 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.669 8.316 -0.571 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.612 9.862 -2.154 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.505 9.716 -0.785 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.610 7.857 0.759 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.315 10.620 0.274 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.426 8.752 1.827 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.287 10.131 1.591 1.00 0.00 C ATOM 0 H TRP A 11 1.371 3.774 -2.665 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.507 5.396 -1.152 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.939 5.881 -1.345 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.731 6.133 -3.067 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.987 8.515 -3.843 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.520 10.752 -2.644 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.708 6.801 0.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.192 11.675 0.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.391 8.377 2.839 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.159 10.812 2.419 1.00 0.00 H new ATOM 196 N LYS A 12 -1.996 6.360 -2.934 1.00 0.00 N ATOM 197 CA LYS A 12 -3.086 6.664 -3.871 1.00 0.00 C ATOM 198 C LYS A 12 -3.615 8.106 -3.781 1.00 0.00 C ATOM 199 O LYS A 12 -4.429 8.525 -4.593 1.00 0.00 O ATOM 200 CB LYS A 12 -4.184 5.607 -3.655 1.00 0.00 C ATOM 201 CG LYS A 12 -4.965 5.314 -4.942 1.00 0.00 C ATOM 202 CD LYS A 12 -5.986 4.198 -4.699 1.00 0.00 C ATOM 203 CE LYS A 12 -6.691 3.831 -6.003 1.00 0.00 C ATOM 204 NZ LYS A 12 -7.815 2.913 -5.757 1.00 0.00 N ATOM 0 H LYS A 12 -2.127 6.780 -2.014 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.702 6.611 -4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.732 4.685 -3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.873 5.953 -2.884 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.475 6.216 -5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.277 5.021 -5.735 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.485 3.321 -4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.719 4.521 -3.960 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.056 4.735 -6.490 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.980 3.366 -6.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.277 2.680 -6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.461 2.041 -5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.503 3.368 -5.124 1.00 0.00 H new HETATM 218 N NH2 A 13 -3.148 8.903 -2.827 1.00 0.00 N TER 221 NH2 A 13