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+ -143:sc= 0.323 (180deg=0.00369) USER MOD Single : A 1 SER OG : rot 180:sc= 0.144 USER MOD Single : A 3 THR OG1 : rot 72:sc= 0.16 USER MOD Single : A 6 ASN : amide:sc= -0.355 X(o=-0.36,f=-0.099) USER MOD Single : A 8 LYS NZ :NH3+ -135:sc= -0.315 (180deg=-3.19!) USER MOD Single : A 10 THR OG1 : rot 180:sc=-0.000309 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.791 3.035 3.636 1.00 0.00 N ATOM 2 CA SER A 1 6.488 2.683 4.260 1.00 0.00 C ATOM 3 C SER A 1 5.548 2.039 3.247 1.00 0.00 C ATOM 4 O SER A 1 5.905 1.856 2.083 1.00 0.00 O ATOM 5 CB SER A 1 5.860 3.958 4.827 1.00 0.00 C ATOM 6 OG SER A 1 6.140 5.076 4.002 1.00 0.00 O ATOM 0 H1 SER A 1 8.559 2.868 4.317 1.00 0.00 H new ATOM 0 H2 SER A 1 7.942 2.446 2.792 1.00 0.00 H new ATOM 0 H3 SER A 1 7.785 4.038 3.361 1.00 0.00 H new ATOM 0 HA SER A 1 6.656 1.959 5.057 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.781 3.828 4.914 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.242 4.139 5.832 1.00 0.00 H new ATOM 0 HG SER A 1 5.726 5.877 4.385 1.00 0.00 H new ATOM 14 N TRP A 2 4.345 1.696 3.697 1.00 0.00 N ATOM 15 CA TRP A 2 3.354 1.072 2.829 1.00 0.00 C ATOM 16 C TRP A 2 2.217 2.039 2.523 1.00 0.00 C ATOM 17 O TRP A 2 1.941 2.949 3.304 1.00 0.00 O ATOM 18 CB TRP A 2 2.814 -0.205 3.478 1.00 0.00 C ATOM 19 CG TRP A 2 3.585 -1.420 3.063 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.636 -1.992 3.721 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.381 -2.198 1.879 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.100 -3.076 3.015 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.345 -3.223 1.880 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.476 -2.129 0.817 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.430 -4.165 0.857 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.560 -3.059 -0.192 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.532 -4.067 -0.171 1.00 0.00 C ATOM 0 H TRP A 2 4.034 1.840 4.658 1.00 0.00 H new ATOM 0 HA TRP A 2 3.836 0.809 1.887 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.854 -0.104 4.563 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.766 -0.332 3.208 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.043 -1.644 4.659 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.879 -3.674 3.291 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.722 -1.357 0.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.177 -4.944 0.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.864 -3.011 -1.016 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.574 -4.780 -0.981 1.00 0.00 H new ATOM 38 N THR A 3 1.558 1.846 1.380 1.00 0.00 N ATOM 39 CA THR A 3 0.456 2.723 0.993 1.00 0.00 C ATOM 40 C THR A 3 -0.849 1.945 0.881 1.00 0.00 C ATOM 41 O THR A 3 -0.960 1.007 0.095 1.00 0.00 O ATOM 42 CB THR A 3 0.769 3.413 -0.336 1.00 0.00 C ATOM 43 OG1 THR A 3 2.165 3.441 -0.570 1.00 0.00 O ATOM 44 CG2 THR A 3 0.263 4.838 -0.403 1.00 0.00 C ATOM 0 H THR A 3 1.765 1.101 0.715 1.00 0.00 H new ATOM 0 HA THR A 3 0.339 3.479 1.769 1.00 0.00 H new ATOM 0 HB THR A 3 0.254 2.825 -1.096 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.478 2.538 -0.788 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.518 5.269 -1.371 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.820 4.846 -0.276 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.726 5.426 0.389 1.00 0.00 H new ATOM 52 N TRP A 4 -1.834 2.346 1.674 1.00 0.00 N ATOM 53 CA TRP A 4 -3.136 1.691 1.675 1.00 0.00 C ATOM 54 C TRP A 4 -4.103 2.431 0.755 1.00 0.00 C ATOM 55 O TRP A 4 -4.352 3.623 0.935 1.00 0.00 O ATOM 56 CB TRP A 4 -3.689 1.658 3.102 1.00 0.00 C ATOM 57 CG TRP A 4 -4.791 0.687 3.319 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.949 0.917 3.978 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.822 -0.664 2.900 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.725 -0.219 3.980 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.045 -1.209 3.318 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.929 -1.452 2.204 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.393 -2.530 3.055 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.264 -2.767 1.939 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.492 -3.295 2.363 1.00 0.00 C ATOM 0 H TRP A 4 -1.756 3.125 2.328 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.023 0.671 1.308 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.875 1.422 3.787 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.045 2.655 3.362 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.225 1.855 4.436 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.649 -0.310 4.402 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.984 -1.049 1.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.338 -2.937 3.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.571 -3.395 1.399 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.732 -4.324 2.140 1.00 0.00 H new ATOM 76 N GLU A 5 -4.638 1.725 -0.237 1.00 0.00 N ATOM 77 CA GLU A 5 -5.566 2.332 -1.184 1.00 0.00 C ATOM 78 C GLU A 5 -6.717 1.392 -1.536 1.00 0.00 C ATOM 79 O GLU A 5 -6.516 0.349 -2.157 1.00 0.00 O ATOM 80 CB GLU A 5 -4.826 2.742 -2.458 1.00 0.00 C ATOM 81 CG GLU A 5 -5.435 3.948 -3.154 1.00 0.00 C ATOM 82 CD GLU A 5 -5.174 5.244 -2.410 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.673 5.386 -1.274 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.472 6.115 -2.964 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.446 0.737 -0.405 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.990 3.215 -0.705 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.788 2.962 -2.210 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.817 1.900 -3.150 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.029 4.024 -4.163 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.510 3.801 -3.254 1.00 0.00 H new ATOM 91 N ASN A 6 -7.928 1.787 -1.152 1.00 0.00 N ATOM 92 CA ASN A 6 -9.130 1.008 -1.439 1.00 0.00 C ATOM 93 C ASN A 6 -8.956 -0.476 -1.111 1.00 0.00 C ATOM 94 O ASN A 6 -9.336 -1.341 -1.901 1.00 0.00 O ATOM 95 CB ASN A 6 -9.522 1.173 -2.908 1.00 0.00 C ATOM 96 CG ASN A 6 -11.004 1.442 -3.079 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.673 0.806 -3.893 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.523 2.391 -2.309 1.00 0.00 N ATOM 0 H ASN A 6 -8.104 2.650 -0.637 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.924 1.392 -0.798 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.953 1.994 -3.344 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.252 0.271 -3.458 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.515 2.619 -2.379 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.930 2.892 -1.648 1.00 0.00 H new ATOM 105 N GLY A 7 -8.402 -0.771 0.061 1.00 0.00 N ATOM 106 CA GLY A 7 -8.219 -2.152 0.459 1.00 0.00 C ATOM 107 C GLY A 7 -6.998 -2.804 -0.166 1.00 0.00 C ATOM 108 O GLY A 7 -6.897 -4.030 -0.196 1.00 0.00 O ATOM 0 H GLY A 7 -8.078 -0.081 0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.132 -2.201 1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.107 -2.722 0.184 1.00 0.00 H new ATOM 112 N LYS A 8 -6.069 -1.996 -0.670 1.00 0.00 N ATOM 113 CA LYS A 8 -4.864 -2.531 -1.293 1.00 0.00 C ATOM 114 C LYS A 8 -3.614 -1.799 -0.810 1.00 0.00 C ATOM 115 O LYS A 8 -3.614 -0.581 -0.650 1.00 0.00 O ATOM 116 CB LYS A 8 -4.979 -2.427 -2.815 1.00 0.00 C ATOM 117 CG LYS A 8 -3.874 -3.148 -3.575 1.00 0.00 C ATOM 118 CD LYS A 8 -3.630 -4.563 -3.055 1.00 0.00 C ATOM 119 CE LYS A 8 -4.922 -5.357 -2.903 1.00 0.00 C ATOM 120 NZ LYS A 8 -5.141 -5.801 -1.496 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.127 -0.978 -0.659 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.769 -3.578 -1.005 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.942 -2.833 -3.124 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.972 -1.374 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.135 -3.194 -4.632 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.951 -2.573 -3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.962 -5.088 -3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.123 -4.511 -2.091 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.764 -4.745 -3.225 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.892 -6.228 -3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.439 -6.797 -1.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.256 -5.701 -0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.880 -5.215 -1.058 1.00 0.00 H new ATOM 134 N TRP A 9 -2.549 -2.561 -0.582 1.00 0.00 N ATOM 135 CA TRP A 9 -1.283 -2.010 -0.117 1.00 0.00 C ATOM 136 C TRP A 9 -0.327 -1.777 -1.281 1.00 0.00 C ATOM 137 O TRP A 9 -0.246 -2.589 -2.203 1.00 0.00 O ATOM 138 CB TRP A 9 -0.648 -2.973 0.874 1.00 0.00 C ATOM 139 CG TRP A 9 -1.069 -2.748 2.272 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.645 -3.651 3.078 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.931 -1.552 3.023 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.883 -3.102 4.318 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.448 -1.800 4.304 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.417 -0.298 2.729 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.461 -0.825 5.297 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.428 0.669 3.706 1.00 0.00 C ATOM 147 CH2 TRP A 9 -0.946 0.404 4.978 1.00 0.00 C ATOM 0 H TRP A 9 -2.540 -3.572 -0.714 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.479 -1.052 0.364 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.900 -3.994 0.588 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.436 -2.883 0.811 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.888 -4.665 2.795 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.310 -3.581 5.111 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.015 -0.085 1.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.861 -1.029 6.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.030 1.649 3.488 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.940 1.185 5.724 1.00 0.00 H new ATOM 158 N THR A 10 0.403 -0.671 -1.226 1.00 0.00 N ATOM 159 CA THR A 10 1.364 -0.339 -2.268 1.00 0.00 C ATOM 160 C THR A 10 2.725 -0.034 -1.655 1.00 0.00 C ATOM 161 O THR A 10 2.847 0.834 -0.791 1.00 0.00 O ATOM 162 CB THR A 10 0.873 0.851 -3.094 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.498 1.109 -2.844 1.00 0.00 O ATOM 164 CG2 THR A 10 1.034 0.643 -4.583 1.00 0.00 C ATOM 0 H THR A 10 0.348 0.012 -0.470 1.00 0.00 H new ATOM 0 HA THR A 10 1.465 -1.199 -2.930 1.00 0.00 H new ATOM 0 HB THR A 10 1.493 1.693 -2.786 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.790 1.875 -3.381 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.668 1.521 -5.115 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.087 0.490 -4.817 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.463 -0.232 -4.892 1.00 0.00 H new ATOM 172 N TRP A 11 3.744 -0.759 -2.100 1.00 0.00 N ATOM 173 CA TRP A 11 5.094 -0.570 -1.586 1.00 0.00 C ATOM 174 C TRP A 11 5.849 0.482 -2.390 1.00 0.00 C ATOM 175 O TRP A 11 5.577 0.689 -3.573 1.00 0.00 O ATOM 176 CB TRP A 11 5.858 -1.894 -1.608 1.00 0.00 C ATOM 177 CG TRP A 11 7.265 -1.775 -1.109 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.407 -2.087 -1.789 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.679 -1.305 0.177 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.506 -1.843 -1.002 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.085 -1.361 0.210 1.00 0.00 C ATOM 182 CE3 TRP A 11 6.996 -0.842 1.304 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.819 -0.972 1.328 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.725 -0.455 2.411 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.124 -0.522 2.417 1.00 0.00 C ATOM 0 H TRP A 11 3.661 -1.482 -2.815 1.00 0.00 H new ATOM 0 HA TRP A 11 5.015 -0.219 -0.557 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.324 -2.623 -0.999 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.873 -2.280 -2.627 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.441 -2.470 -2.798 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.477 -1.996 -1.275 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.917 -0.788 1.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.898 -1.024 1.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.207 -0.094 3.288 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.665 -0.212 3.299 1.00 0.00 H new ATOM 196 N LYS A 12 6.803 1.140 -1.739 1.00 0.00 N ATOM 197 CA LYS A 12 7.605 2.169 -2.391 1.00 0.00 C ATOM 198 C LYS A 12 8.631 2.752 -1.425 1.00 0.00 C ATOM 199 O LYS A 12 9.473 3.562 -1.812 1.00 0.00 O ATOM 200 CB LYS A 12 6.705 3.284 -2.930 1.00 0.00 C ATOM 201 CG LYS A 12 5.701 3.801 -1.913 1.00 0.00 C ATOM 202 CD LYS A 12 4.384 4.178 -2.572 1.00 0.00 C ATOM 203 CE LYS A 12 4.570 5.285 -3.597 1.00 0.00 C ATOM 204 NZ LYS A 12 4.192 6.617 -3.051 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.040 0.979 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 12 8.136 1.706 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.329 4.112 -3.266 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.167 2.915 -3.804 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.524 3.038 -1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.115 4.670 -1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.954 3.301 -3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.674 4.501 -1.810 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.610 5.308 -3.922 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.966 5.069 -4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.333 7.344 -3.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.192 6.604 -2.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.786 6.835 -2.226 1.00 0.00 H new HETATM 218 N NH2 A 13 8.644 2.258 -0.192 1.00 0.00 N TER 219 NH2 A 13