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+ 165:sc= 2.02 (180deg=1.5) USER MOD Single : A 1 SER OG : rot 180:sc= 0.056 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.734 X(o=-0.73,f=-0.59) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -3.1! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.371 6.101 2.898 1.00 0.00 N ATOM 2 CA SER A 1 -5.706 5.090 1.861 1.00 0.00 C ATOM 3 C SER A 1 -4.643 4.001 1.788 1.00 0.00 C ATOM 4 O SER A 1 -3.619 4.070 2.467 1.00 0.00 O ATOM 5 CB SER A 1 -5.832 5.798 0.510 1.00 0.00 C ATOM 6 OG SER A 1 -6.485 7.048 0.648 1.00 0.00 O ATOM 0 H1 SER A 1 -5.958 6.948 2.759 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.554 5.704 3.842 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.367 6.359 2.820 1.00 0.00 H new ATOM 0 HA SER A 1 -6.649 4.610 2.122 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.841 5.947 0.080 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.389 5.168 -0.184 1.00 0.00 H new ATOM 0 HG SER A 1 -6.551 7.481 -0.229 1.00 0.00 H new ATOM 14 N TRP A 2 -4.899 2.992 0.963 1.00 0.00 N ATOM 15 CA TRP A 2 -3.972 1.880 0.801 1.00 0.00 C ATOM 16 C TRP A 2 -3.291 1.923 -0.561 1.00 0.00 C ATOM 17 O TRP A 2 -3.949 2.050 -1.594 1.00 0.00 O ATOM 18 CB TRP A 2 -4.715 0.557 0.967 1.00 0.00 C ATOM 19 CG TRP A 2 -5.038 0.260 2.393 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.273 0.145 2.962 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.093 0.058 3.437 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.147 -0.130 4.304 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.813 -0.187 4.619 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.702 0.057 3.479 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.180 -0.430 5.835 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.074 -0.180 4.679 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.810 -0.422 5.847 1.00 0.00 C ATOM 0 H TRP A 2 -5.743 2.922 0.395 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.203 1.966 1.568 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.637 0.586 0.387 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.108 -0.251 0.559 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.210 0.254 2.437 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.918 -0.269 4.957 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.125 0.239 2.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.747 -0.618 6.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.995 -0.180 4.722 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.287 -0.606 6.774 1.00 0.00 H new ATOM 38 N THR A 3 -1.970 1.801 -0.555 1.00 0.00 N ATOM 39 CA THR A 3 -1.193 1.807 -1.785 1.00 0.00 C ATOM 40 C THR A 3 -0.526 0.453 -1.980 1.00 0.00 C ATOM 41 O THR A 3 0.125 -0.063 -1.072 1.00 0.00 O ATOM 42 CB THR A 3 -0.138 2.914 -1.747 1.00 0.00 C ATOM 43 OG1 THR A 3 0.700 2.847 -2.887 1.00 0.00 O ATOM 44 CG2 THR A 3 0.749 2.853 -0.522 1.00 0.00 C ATOM 0 H THR A 3 -1.413 1.696 0.293 1.00 0.00 H new ATOM 0 HA THR A 3 -1.863 1.999 -2.623 1.00 0.00 H new ATOM 0 HB THR A 3 -0.700 3.848 -1.724 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.367 3.564 -2.845 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.475 3.666 -0.557 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.138 2.951 0.375 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.274 1.898 -0.500 1.00 0.00 H new ATOM 52 N TRP A 4 -0.698 -0.127 -3.160 1.00 0.00 N ATOM 53 CA TRP A 4 -0.121 -1.424 -3.454 1.00 0.00 C ATOM 54 C TRP A 4 1.139 -1.257 -4.299 1.00 0.00 C ATOM 55 O TRP A 4 1.124 -0.571 -5.322 1.00 0.00 O ATOM 56 CB TRP A 4 -1.183 -2.258 -4.173 1.00 0.00 C ATOM 57 CG TRP A 4 -0.673 -3.477 -4.866 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.220 -3.553 -6.146 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.593 -4.795 -4.325 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.137 -4.848 -6.442 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.082 -5.630 -5.335 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.903 -5.350 -3.082 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.121 -6.993 -5.139 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.698 -6.701 -2.885 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.191 -7.511 -3.909 1.00 0.00 C ATOM 0 H TRP A 4 -1.233 0.283 -3.926 1.00 0.00 H new ATOM 0 HA TRP A 4 0.176 -1.936 -2.539 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.937 -2.561 -3.446 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.683 -1.626 -4.906 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.151 -2.720 -6.829 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.504 -5.174 -7.336 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.297 -4.733 -2.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.510 -7.620 -5.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.932 -7.140 -1.926 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.043 -8.565 -3.726 1.00 0.00 H new ATOM 76 N GLU A 5 2.236 -1.869 -3.856 1.00 0.00 N ATOM 77 CA GLU A 5 3.503 -1.758 -4.572 1.00 0.00 C ATOM 78 C GLU A 5 4.288 -3.067 -4.574 1.00 0.00 C ATOM 79 O GLU A 5 4.679 -3.574 -3.522 1.00 0.00 O ATOM 80 CB GLU A 5 4.356 -0.647 -3.957 1.00 0.00 C ATOM 81 CG GLU A 5 5.558 -0.265 -4.805 1.00 0.00 C ATOM 82 CD GLU A 5 6.004 1.165 -4.574 1.00 0.00 C ATOM 83 OE1 GLU A 5 5.470 2.070 -5.251 1.00 0.00 O ATOM 84 OE2 GLU A 5 6.885 1.382 -3.716 1.00 0.00 O1- ATOM 0 H GLU A 5 2.273 -2.441 -3.013 1.00 0.00 H new ATOM 0 HA GLU A 5 3.266 -1.517 -5.608 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.734 0.235 -3.804 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.702 -0.967 -2.974 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.384 -0.940 -4.582 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.312 -0.399 -5.858 1.00 0.00 H new ATOM 91 N ASN A 6 4.545 -3.585 -5.769 1.00 0.00 N ATOM 92 CA ASN A 6 5.321 -4.811 -5.940 1.00 0.00 C ATOM 93 C ASN A 6 4.899 -5.922 -4.978 1.00 0.00 C ATOM 94 O ASN A 6 5.739 -6.695 -4.516 1.00 0.00 O ATOM 95 CB ASN A 6 6.811 -4.515 -5.760 1.00 0.00 C ATOM 96 CG ASN A 6 7.686 -5.678 -6.185 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.537 -6.140 -5.425 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.481 -6.158 -7.406 1.00 0.00 N ATOM 0 H ASN A 6 4.224 -3.171 -6.644 1.00 0.00 H new ATOM 0 HA ASN A 6 5.126 -5.169 -6.951 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.076 -3.632 -6.342 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.008 -4.278 -4.714 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.040 -6.940 -7.747 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.765 -5.745 -8.003 1.00 0.00 H new ATOM 105 N GLY A 7 3.604 -6.025 -4.696 1.00 0.00 N ATOM 106 CA GLY A 7 3.137 -7.079 -3.812 1.00 0.00 C ATOM 107 C GLY A 7 2.996 -6.660 -2.359 1.00 0.00 C ATOM 108 O GLY A 7 2.994 -7.514 -1.472 1.00 0.00 O ATOM 0 H GLY A 7 2.878 -5.407 -5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.171 -7.436 -4.170 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.829 -7.919 -3.870 1.00 0.00 H new ATOM 112 N LYS A 8 2.887 -5.361 -2.096 1.00 0.00 N ATOM 113 CA LYS A 8 2.758 -4.893 -0.718 1.00 0.00 C ATOM 114 C LYS A 8 1.797 -3.713 -0.586 1.00 0.00 C ATOM 115 O LYS A 8 1.888 -2.732 -1.323 1.00 0.00 O ATOM 116 CB LYS A 8 4.131 -4.504 -0.165 1.00 0.00 C ATOM 117 CG LYS A 8 5.032 -5.694 0.119 1.00 0.00 C ATOM 118 CD LYS A 8 4.590 -6.442 1.366 1.00 0.00 C ATOM 119 CE LYS A 8 4.897 -5.652 2.627 1.00 0.00 C ATOM 120 NZ LYS A 8 4.431 -6.359 3.852 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.885 -4.626 -2.803 1.00 0.00 H new ATOM 0 HA LYS A 8 2.342 -5.718 -0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.627 -3.845 -0.878 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.995 -3.934 0.754 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.022 -6.371 -0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.060 -5.352 0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.520 -6.641 1.312 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.093 -7.408 1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.971 -5.478 2.694 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.419 -4.674 2.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.659 -5.788 4.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.402 -6.502 3.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.906 -7.282 3.922 1.00 0.00 H new ATOM 134 N TRP A 9 0.887 -3.818 0.383 1.00 0.00 N ATOM 135 CA TRP A 9 -0.090 -2.765 0.656 1.00 0.00 C ATOM 136 C TRP A 9 0.443 -1.825 1.738 1.00 0.00 C ATOM 137 O TRP A 9 0.837 -2.273 2.815 1.00 0.00 O ATOM 138 CB TRP A 9 -1.413 -3.384 1.118 1.00 0.00 C ATOM 139 CG TRP A 9 -2.317 -3.790 0.004 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.697 -5.056 -0.284 1.00 0.00 C ATOM 141 CD2 TRP A 9 -2.967 -2.943 -0.953 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.530 -5.069 -1.376 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.713 -3.780 -1.805 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.988 -1.562 -1.180 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.470 -3.285 -2.863 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.742 -1.072 -2.231 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.473 -1.931 -3.061 1.00 0.00 C ATOM 0 H TRP A 9 0.807 -4.629 0.996 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.260 -2.198 -0.259 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.198 -4.257 1.734 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.935 -2.668 1.752 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.389 -5.932 0.267 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.944 -5.900 -1.798 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.426 -0.892 -0.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.035 -3.946 -3.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.767 -0.008 -2.415 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.051 -1.516 -3.874 1.00 0.00 H new ATOM 158 N THR A 10 0.460 -0.527 1.451 1.00 0.00 N ATOM 159 CA THR A 10 0.954 0.457 2.411 1.00 0.00 C ATOM 160 C THR A 10 -0.055 1.583 2.620 1.00 0.00 C ATOM 161 O THR A 10 -0.776 1.962 1.700 1.00 0.00 O ATOM 162 CB THR A 10 2.291 1.034 1.939 1.00 0.00 C ATOM 163 OG1 THR A 10 2.482 0.795 0.556 1.00 0.00 O ATOM 164 CG2 THR A 10 3.483 0.456 2.672 1.00 0.00 C ATOM 0 H THR A 10 0.139 -0.133 0.567 1.00 0.00 H new ATOM 0 HA THR A 10 1.099 -0.051 3.365 1.00 0.00 H new ATOM 0 HB THR A 10 2.235 2.102 2.151 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.341 1.173 0.274 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.399 0.907 2.290 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.392 0.667 3.738 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.518 -0.622 2.517 1.00 0.00 H new ATOM 172 N TRP A 11 -0.099 2.117 3.837 1.00 0.00 N ATOM 173 CA TRP A 11 -1.018 3.202 4.162 1.00 0.00 C ATOM 174 C TRP A 11 -0.327 4.556 4.036 1.00 0.00 C ATOM 175 O TRP A 11 0.415 4.971 4.927 1.00 0.00 O ATOM 176 CB TRP A 11 -1.569 3.030 5.580 1.00 0.00 C ATOM 177 CG TRP A 11 -2.578 4.072 5.956 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.352 5.206 6.682 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.973 4.077 5.627 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.520 5.916 6.825 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.529 5.243 6.186 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.806 3.209 4.914 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.878 5.563 6.054 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.145 3.528 4.784 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.669 4.696 5.351 1.00 0.00 C ATOM 0 H TRP A 11 0.490 1.816 4.613 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.845 3.166 3.452 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.026 2.044 5.667 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.742 3.062 6.290 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.395 5.502 7.085 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.620 6.799 7.325 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.411 2.306 4.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.285 6.463 6.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.798 2.865 4.236 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.719 4.917 5.231 1.00 0.00 H new ATOM 196 N LYS A 12 -0.574 5.241 2.924 1.00 0.00 N ATOM 197 CA LYS A 12 0.025 6.548 2.682 1.00 0.00 C ATOM 198 C LYS A 12 -0.474 7.141 1.368 1.00 0.00 C ATOM 199 O LYS A 12 -1.473 7.860 1.340 1.00 0.00 O ATOM 200 CB LYS A 12 1.551 6.437 2.658 1.00 0.00 C ATOM 201 CG LYS A 12 2.259 7.691 3.148 1.00 0.00 C ATOM 202 CD LYS A 12 2.950 8.424 2.009 1.00 0.00 C ATOM 203 CE LYS A 12 2.833 9.932 2.165 1.00 0.00 C ATOM 204 NZ LYS A 12 1.705 10.487 1.367 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.185 4.912 2.176 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.271 7.211 3.495 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.856 5.592 3.276 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.876 6.220 1.640 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.537 8.355 3.624 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.993 7.422 3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.002 8.141 1.978 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.510 8.120 1.059 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.689 10.178 3.217 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.765 10.403 1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.659 11.517 1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.855 10.275 0.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.812 10.057 1.682 1.00 0.00 H new