USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 4 ASN : amide:sc= 0.488 X(o=0.92,f=0.68) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.436 USER MOD Single : A 1 LYS N :NH3+ 136:sc= 0.105 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.406 2.515 -1.616 1.00 0.00 N ATOM 2 CA LYS A 1 -8.061 1.898 -1.554 1.00 0.00 C ATOM 3 C LYS A 1 -6.988 2.981 -1.640 1.00 0.00 C ATOM 4 O LYS A 1 -7.255 4.038 -2.206 1.00 0.00 O ATOM 5 CB LYS A 1 -7.868 0.812 -2.635 1.00 0.00 C ATOM 6 CG LYS A 1 -7.917 1.312 -4.095 1.00 0.00 C ATOM 7 CD LYS A 1 -7.492 0.218 -5.091 1.00 0.00 C ATOM 8 CE LYS A 1 -8.652 -0.722 -5.441 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.166 -1.991 -6.034 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.012 1.963 -2.256 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.827 2.527 -0.665 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.325 3.489 -1.971 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.964 1.390 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.907 0.325 -2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.638 0.052 -2.503 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.928 1.645 -4.331 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.263 2.177 -4.205 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.115 0.683 -6.002 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.672 -0.361 -4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.230 -0.938 -4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.324 -0.226 -6.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.977 -2.602 -6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.635 -1.786 -6.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.544 -2.476 -5.355 1.00 0.00 H new ATOM 25 N THR A 2 -5.793 2.713 -1.114 1.00 0.00 N ATOM 26 CA THR A 2 -4.648 3.634 -1.098 1.00 0.00 C ATOM 27 C THR A 2 -3.374 2.873 -1.470 1.00 0.00 C ATOM 28 O THR A 2 -3.146 1.760 -0.990 1.00 0.00 O ATOM 29 CB THR A 2 -4.510 4.296 0.285 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.744 4.855 0.677 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.494 5.440 0.286 1.00 0.00 C ATOM 0 H THR A 2 -5.584 1.818 -0.671 1.00 0.00 H new ATOM 0 HA THR A 2 -4.811 4.424 -1.831 1.00 0.00 H new ATOM 0 HB THR A 2 -4.180 3.512 0.966 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.649 5.273 1.558 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.434 5.873 1.285 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.515 5.057 -0.003 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.808 6.206 -0.423 1.00 0.00 H new ATOM 39 N TRP A 3 -2.563 3.447 -2.363 1.00 0.00 N ATOM 40 CA TRP A 3 -1.282 2.879 -2.774 1.00 0.00 C ATOM 41 C TRP A 3 -0.231 3.071 -1.678 1.00 0.00 C ATOM 42 O TRP A 3 -0.082 4.174 -1.151 1.00 0.00 O ATOM 43 CB TRP A 3 -0.816 3.552 -4.068 1.00 0.00 C ATOM 44 CG TRP A 3 0.520 3.088 -4.560 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.677 3.783 -4.474 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.859 1.825 -5.207 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.699 3.052 -5.047 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.245 1.846 -5.538 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.131 0.668 -5.557 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.868 0.793 -6.224 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.747 -0.401 -6.235 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.109 -0.335 -6.578 1.00 0.00 C ATOM 0 H TRP A 3 -2.783 4.330 -2.825 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.410 1.810 -2.945 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.559 3.371 -4.845 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.777 4.630 -3.909 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.785 4.760 -4.026 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.668 3.365 -5.100 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.916 0.601 -5.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.917 0.849 -6.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.170 -1.277 -6.493 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.571 -1.151 -7.113 1.00 0.00 H new ATOM 63 N ASN A 4 0.521 2.014 -1.367 1.00 0.00 N ATOM 64 CA ASN A 4 1.640 2.052 -0.438 1.00 0.00 C ATOM 65 C ASN A 4 2.979 2.088 -1.200 1.00 0.00 C ATOM 66 O ASN A 4 3.468 1.025 -1.600 1.00 0.00 O ATOM 67 CB ASN A 4 1.566 0.854 0.520 1.00 0.00 C ATOM 68 CG ASN A 4 2.672 0.949 1.562 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.052 2.018 2.002 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.272 -0.157 1.955 1.00 0.00 N ATOM 0 H ASN A 4 0.361 1.089 -1.766 1.00 0.00 H new ATOM 0 HA ASN A 4 1.580 2.964 0.155 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.593 0.831 1.012 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.662 -0.076 -0.040 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.044 -0.110 2.620 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.964 -1.060 1.594 1.00 0.00 H new ATOM 77 N PRO A 5 3.615 3.264 -1.377 1.00 0.00 N ATOM 78 CA PRO A 5 4.898 3.369 -2.072 1.00 0.00 C ATOM 79 C PRO A 5 6.054 2.689 -1.320 1.00 0.00 C ATOM 80 O PRO A 5 7.074 2.399 -1.938 1.00 0.00 O ATOM 81 CB PRO A 5 5.142 4.873 -2.251 1.00 0.00 C ATOM 82 CG PRO A 5 4.399 5.493 -1.071 1.00 0.00 C ATOM 83 CD PRO A 5 3.186 4.579 -0.915 1.00 0.00 C ATOM 0 HA PRO A 5 4.860 2.844 -3.026 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.205 5.113 -2.228 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.754 5.233 -3.204 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.012 5.508 -0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.106 6.523 -1.274 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.857 4.540 0.123 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.344 4.944 -1.503 1.00 0.00 H new ATOM 91 N ALA A 6 5.901 2.397 -0.019 1.00 0.00 N ATOM 92 CA ALA A 6 6.918 1.708 0.774 1.00 0.00 C ATOM 93 C ALA A 6 7.091 0.227 0.383 1.00 0.00 C ATOM 94 O ALA A 6 8.210 -0.280 0.432 1.00 0.00 O ATOM 95 CB ALA A 6 6.557 1.842 2.257 1.00 0.00 C ATOM 0 H ALA A 6 5.062 2.636 0.510 1.00 0.00 H new ATOM 0 HA ALA A 6 7.880 2.180 0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.307 1.332 2.862 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.526 2.897 2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.580 1.392 2.436 1.00 0.00 H new ATOM 101 N THR A 7 6.008 -0.462 -0.012 1.00 0.00 N ATOM 102 CA THR A 7 6.041 -1.878 -0.438 1.00 0.00 C ATOM 103 C THR A 7 5.635 -2.104 -1.895 1.00 0.00 C ATOM 104 O THR A 7 5.890 -3.184 -2.420 1.00 0.00 O ATOM 105 CB THR A 7 5.158 -2.776 0.447 1.00 0.00 C ATOM 106 OG1 THR A 7 3.795 -2.397 0.363 1.00 0.00 O ATOM 107 CG2 THR A 7 5.583 -2.775 1.916 1.00 0.00 C ATOM 0 H THR A 7 5.075 -0.052 -0.046 1.00 0.00 H new ATOM 0 HA THR A 7 7.090 -2.153 -0.329 1.00 0.00 H new ATOM 0 HB THR A 7 5.289 -3.786 0.060 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.256 -2.984 0.934 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.921 -3.427 2.487 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.608 -3.136 1.998 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.523 -1.761 2.311 1.00 0.00 H new ATOM 115 N GLY A 8 4.983 -1.133 -2.544 1.00 0.00 N ATOM 116 CA GLY A 8 4.525 -1.245 -3.928 1.00 0.00 C ATOM 117 C GLY A 8 3.244 -2.070 -4.083 1.00 0.00 C ATOM 118 O GLY A 8 3.150 -2.882 -5.003 1.00 0.00 O ATOM 0 H GLY A 8 4.757 -0.236 -2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.355 -0.245 -4.328 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.314 -1.698 -4.528 1.00 0.00 H new ATOM 122 N LYS A 9 2.266 -1.886 -3.182 1.00 0.00 N ATOM 123 CA LYS A 9 0.969 -2.588 -3.189 1.00 0.00 C ATOM 124 C LYS A 9 -0.181 -1.625 -2.865 1.00 0.00 C ATOM 125 O LYS A 9 0.038 -0.556 -2.297 1.00 0.00 O ATOM 126 CB LYS A 9 1.008 -3.767 -2.193 1.00 0.00 C ATOM 127 CG LYS A 9 1.884 -4.935 -2.683 1.00 0.00 C ATOM 128 CD LYS A 9 2.079 -6.004 -1.599 1.00 0.00 C ATOM 129 CE LYS A 9 2.782 -7.237 -2.189 1.00 0.00 C ATOM 130 NZ LYS A 9 1.950 -8.459 -2.068 1.00 0.00 N ATOM 0 H LYS A 9 2.356 -1.228 -2.408 1.00 0.00 H new ATOM 0 HA LYS A 9 0.789 -2.983 -4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.386 -3.414 -1.234 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.007 -4.127 -2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.424 -5.389 -3.561 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.856 -4.553 -2.994 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.670 -5.597 -0.779 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.113 -6.291 -1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.011 -7.056 -3.239 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.732 -7.393 -1.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.460 -9.268 -2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.752 -8.646 -1.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.054 -8.321 -2.577 1.00 0.00 H new ATOM 144 N TRP A 10 -1.413 -2.018 -3.199 1.00 0.00 N ATOM 145 CA TRP A 10 -2.637 -1.328 -2.779 1.00 0.00 C ATOM 146 C TRP A 10 -3.134 -1.865 -1.433 1.00 0.00 C ATOM 147 O TRP A 10 -3.058 -3.068 -1.181 1.00 0.00 O ATOM 148 CB TRP A 10 -3.722 -1.500 -3.851 1.00 0.00 C ATOM 149 CG TRP A 10 -3.536 -0.644 -5.067 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.990 -1.031 -6.242 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.874 0.766 -5.229 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.952 0.046 -7.109 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.480 1.182 -6.533 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.473 1.734 -4.398 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.654 2.499 -6.985 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.671 3.056 -4.844 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.256 3.441 -6.131 1.00 0.00 C ATOM 0 H TRP A 10 -1.592 -2.838 -3.778 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.414 -0.268 -2.658 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.748 -2.545 -4.159 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.692 -1.274 -3.408 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.638 -2.027 -6.468 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.579 0.005 -8.058 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.786 1.458 -3.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.330 2.785 -7.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.144 3.777 -4.194 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.399 4.459 -6.464 1.00 0.00 H new ATOM 168 N THR A 11 -3.685 -0.975 -0.605 1.00 0.00 N ATOM 169 CA THR A 11 -4.263 -1.280 0.715 1.00 0.00 C ATOM 170 C THR A 11 -5.624 -0.584 0.874 1.00 0.00 C ATOM 171 O THR A 11 -6.036 0.190 0.006 1.00 0.00 O ATOM 172 CB THR A 11 -3.298 -0.888 1.863 1.00 0.00 C ATOM 173 OG1 THR A 11 -1.950 -0.827 1.440 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.351 -1.891 3.021 1.00 0.00 C ATOM 0 H THR A 11 -3.745 0.016 -0.840 1.00 0.00 H new ATOM 0 HA THR A 11 -4.416 -2.357 0.777 1.00 0.00 H new ATOM 0 HB THR A 11 -3.635 0.097 2.187 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.381 -0.575 2.197 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.660 -1.579 3.804 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.363 -1.929 3.424 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.068 -2.879 2.659 1.00 0.00 H new ATOM 182 N GLU A 12 -6.321 -0.845 1.982 1.00 0.00 N ATOM 183 CA GLU A 12 -7.622 -0.271 2.352 1.00 0.00 C ATOM 184 C GLU A 12 -7.502 0.604 3.600 1.00 0.00 C ATOM 185 O GLU A 12 -6.845 0.152 4.565 1.00 0.00 O ATOM 186 CB GLU A 12 -8.644 -1.406 2.539 1.00 0.00 C ATOM 187 CG GLU A 12 -9.166 -1.913 1.185 1.00 0.00 C ATOM 188 CD GLU A 12 -9.765 -3.322 1.286 1.00 0.00 C ATOM 189 OE1 GLU A 12 -10.957 -3.422 1.655 1.00 0.00 O ATOM 190 OE2 GLU A 12 -9.029 -4.281 0.959 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.046 1.728 3.532 1.00 0.00 O ATOM 0 H GLU A 12 -5.976 -1.498 2.686 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.972 0.379 1.550 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.182 -2.229 3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.479 -1.051 3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.922 -1.225 0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.351 -1.918 0.462 1.00 0.00 H new TER 198 GLU A 12