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= -0.395 K(o=-0.4,f=-7.5!) USER MOD Set 1.2: A 7 THR OG1 : rot 15:sc=-0.00658 USER MOD Single : A 1 LYS N :NH3+ 135:sc= 0.071 (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= -0.102 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.345 2.875 -2.038 1.00 0.00 N ATOM 2 CA LYS A 1 -8.045 2.172 -2.125 1.00 0.00 C ATOM 3 C LYS A 1 -6.925 3.193 -1.998 1.00 0.00 C ATOM 4 O LYS A 1 -7.074 4.299 -2.512 1.00 0.00 O ATOM 5 CB LYS A 1 -7.873 1.404 -3.451 1.00 0.00 C ATOM 6 CG LYS A 1 -8.786 0.176 -3.585 1.00 0.00 C ATOM 7 CD LYS A 1 -8.346 -0.745 -4.742 1.00 0.00 C ATOM 8 CE LYS A 1 -8.731 -0.244 -6.143 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.170 -0.460 -6.432 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.981 2.521 -2.781 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.771 2.702 -1.105 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.197 3.896 -2.167 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.011 1.442 -1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.071 2.083 -4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.835 1.084 -3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.778 -0.386 -2.651 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.812 0.503 -3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.264 -0.868 -4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.785 -1.731 -4.590 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.500 0.818 -6.225 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.129 -0.760 -6.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.389 -0.109 -7.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.386 -1.476 -6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.745 0.053 -5.734 1.00 0.00 H new ATOM 25 N THR A 2 -5.824 2.819 -1.350 1.00 0.00 N ATOM 26 CA THR A 2 -4.676 3.689 -1.074 1.00 0.00 C ATOM 27 C THR A 2 -3.397 2.926 -1.412 1.00 0.00 C ATOM 28 O THR A 2 -3.179 1.838 -0.887 1.00 0.00 O ATOM 29 CB THR A 2 -4.691 4.130 0.401 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.977 4.591 0.755 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.726 5.287 0.661 1.00 0.00 C ATOM 0 H THR A 2 -5.699 1.873 -0.990 1.00 0.00 H new ATOM 0 HA THR A 2 -4.726 4.589 -1.686 1.00 0.00 H new ATOM 0 HB THR A 2 -4.396 3.260 0.987 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.978 4.868 1.695 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.768 5.567 1.714 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.712 4.979 0.408 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.009 6.142 0.047 1.00 0.00 H new ATOM 39 N TRP A 3 -2.590 3.429 -2.351 1.00 0.00 N ATOM 40 CA TRP A 3 -1.333 2.783 -2.738 1.00 0.00 C ATOM 41 C TRP A 3 -0.263 2.980 -1.659 1.00 0.00 C ATOM 42 O TRP A 3 -0.113 4.081 -1.130 1.00 0.00 O ATOM 43 CB TRP A 3 -0.853 3.356 -4.074 1.00 0.00 C ATOM 44 CG TRP A 3 0.447 2.793 -4.563 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.653 3.397 -4.456 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.695 1.520 -5.233 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.622 2.600 -5.036 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.081 1.443 -5.555 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.114 0.428 -5.615 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.629 0.360 -6.259 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.427 -0.675 -6.302 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.794 -0.707 -6.631 1.00 0.00 C ATOM 0 H TRP A 3 -2.788 4.290 -2.861 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.508 1.713 -2.846 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.619 3.175 -4.828 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.752 4.437 -3.975 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.831 4.355 -3.989 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.613 2.838 -5.075 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.167 0.439 -5.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.679 0.347 -6.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.211 -1.501 -6.578 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.201 -1.550 -7.169 1.00 0.00 H new ATOM 63 N ASN A 4 0.511 1.929 -1.369 1.00 0.00 N ATOM 64 CA ASN A 4 1.628 1.969 -0.434 1.00 0.00 C ATOM 65 C ASN A 4 2.979 2.022 -1.182 1.00 0.00 C ATOM 66 O ASN A 4 3.500 0.967 -1.567 1.00 0.00 O ATOM 67 CB ASN A 4 1.544 0.772 0.527 1.00 0.00 C ATOM 68 CG ASN A 4 2.656 0.815 1.566 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.457 1.737 1.633 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.765 -0.200 2.397 1.00 0.00 N ATOM 0 H ASN A 4 0.371 1.010 -1.789 1.00 0.00 H new ATOM 0 HA ASN A 4 1.565 2.882 0.158 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.576 0.773 1.028 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.609 -0.157 -0.040 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.513 -0.214 3.090 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.101 -0.973 2.348 1.00 0.00 H new ATOM 77 N PRO A 5 3.598 3.211 -1.346 1.00 0.00 N ATOM 78 CA PRO A 5 4.894 3.348 -2.008 1.00 0.00 C ATOM 79 C PRO A 5 6.063 2.744 -1.212 1.00 0.00 C ATOM 80 O PRO A 5 7.121 2.524 -1.793 1.00 0.00 O ATOM 81 CB PRO A 5 5.083 4.855 -2.215 1.00 0.00 C ATOM 82 CG PRO A 5 4.324 5.461 -1.038 1.00 0.00 C ATOM 83 CD PRO A 5 3.135 4.515 -0.883 1.00 0.00 C ATOM 0 HA PRO A 5 4.898 2.791 -2.945 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.136 5.135 -2.203 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.676 5.185 -3.171 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.935 5.494 -0.136 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.005 6.482 -1.245 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.807 4.467 0.155 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.284 4.858 -1.471 1.00 0.00 H new ATOM 91 N ALA A 6 5.891 2.434 0.084 1.00 0.00 N ATOM 92 CA ALA A 6 6.933 1.799 0.895 1.00 0.00 C ATOM 93 C ALA A 6 7.141 0.311 0.556 1.00 0.00 C ATOM 94 O ALA A 6 8.149 -0.268 0.956 1.00 0.00 O ATOM 95 CB ALA A 6 6.576 1.953 2.378 1.00 0.00 C ATOM 0 H ALA A 6 5.027 2.618 0.594 1.00 0.00 H new ATOM 0 HA ALA A 6 7.874 2.302 0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.347 1.483 2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.510 3.012 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.616 1.474 2.573 1.00 0.00 H new ATOM 101 N THR A 7 6.193 -0.314 -0.160 1.00 0.00 N ATOM 102 CA THR A 7 6.250 -1.737 -0.542 1.00 0.00 C ATOM 103 C THR A 7 5.843 -2.017 -1.989 1.00 0.00 C ATOM 104 O THR A 7 6.375 -2.954 -2.578 1.00 0.00 O ATOM 105 CB THR A 7 5.387 -2.615 0.379 1.00 0.00 C ATOM 106 OG1 THR A 7 4.075 -2.109 0.504 1.00 0.00 O ATOM 107 CG2 THR A 7 5.957 -2.750 1.789 1.00 0.00 C ATOM 0 H THR A 7 5.354 0.159 -0.495 1.00 0.00 H new ATOM 0 HA THR A 7 7.304 -1.994 -0.435 1.00 0.00 H new ATOM 0 HB THR A 7 5.381 -3.593 -0.101 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.912 -1.445 -0.198 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.301 -3.382 2.388 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.948 -3.201 1.739 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.030 -1.764 2.248 1.00 0.00 H new ATOM 115 N GLY A 8 4.930 -1.231 -2.573 1.00 0.00 N ATOM 116 CA GLY A 8 4.479 -1.397 -3.953 1.00 0.00 C ATOM 117 C GLY A 8 3.218 -2.256 -4.088 1.00 0.00 C ATOM 118 O GLY A 8 3.152 -3.115 -4.966 1.00 0.00 O ATOM 0 H GLY A 8 4.480 -0.453 -2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.287 -0.414 -4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.281 -1.850 -4.536 1.00 0.00 H new ATOM 122 N LYS A 9 2.219 -2.028 -3.226 1.00 0.00 N ATOM 123 CA LYS A 9 0.905 -2.689 -3.262 1.00 0.00 C ATOM 124 C LYS A 9 -0.212 -1.711 -2.894 1.00 0.00 C ATOM 125 O LYS A 9 0.032 -0.673 -2.278 1.00 0.00 O ATOM 126 CB LYS A 9 0.897 -3.943 -2.358 1.00 0.00 C ATOM 127 CG LYS A 9 1.460 -3.700 -0.948 1.00 0.00 C ATOM 128 CD LYS A 9 1.355 -4.935 -0.041 1.00 0.00 C ATOM 129 CE LYS A 9 2.404 -4.827 1.074 1.00 0.00 C ATOM 130 NZ LYS A 9 2.149 -5.784 2.176 1.00 0.00 N ATOM 0 H LYS A 9 2.304 -1.359 -2.461 1.00 0.00 H new ATOM 0 HA LYS A 9 0.716 -3.022 -4.282 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.126 -4.310 -2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.478 -4.729 -2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.505 -3.401 -1.026 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.925 -2.870 -0.487 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.355 -5.003 0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.515 -5.843 -0.622 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.395 -5.010 0.658 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.408 -3.812 1.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.882 -5.676 2.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.215 -5.594 2.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.171 -6.755 1.805 1.00 0.00 H new ATOM 144 N TRP A 10 -1.448 -2.060 -3.256 1.00 0.00 N ATOM 145 CA TRP A 10 -2.646 -1.359 -2.798 1.00 0.00 C ATOM 146 C TRP A 10 -2.997 -1.746 -1.355 1.00 0.00 C ATOM 147 O TRP A 10 -2.589 -2.788 -0.840 1.00 0.00 O ATOM 148 CB TRP A 10 -3.803 -1.637 -3.769 1.00 0.00 C ATOM 149 CG TRP A 10 -3.696 -0.879 -5.058 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.284 -1.371 -6.250 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.968 0.537 -5.285 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.273 -0.355 -7.189 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.690 0.844 -6.648 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.403 1.596 -4.463 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.839 2.138 -7.171 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.583 2.894 -4.979 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.296 3.167 -6.329 1.00 0.00 C ATOM 0 H TRP A 10 -1.646 -2.843 -3.880 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.455 -0.286 -2.792 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.836 -2.705 -3.986 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.744 -1.381 -3.283 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.007 -2.398 -6.439 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.991 -0.477 -8.162 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.602 1.409 -3.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.606 2.340 -8.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.943 3.683 -4.336 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.427 4.166 -6.718 1.00 0.00 H new ATOM 168 N THR A 11 -3.730 -0.872 -0.670 1.00 0.00 N ATOM 169 CA THR A 11 -4.238 -1.060 0.694 1.00 0.00 C ATOM 170 C THR A 11 -5.590 -0.332 0.829 1.00 0.00 C ATOM 171 O THR A 11 -6.061 0.313 -0.118 1.00 0.00 O ATOM 172 CB THR A 11 -3.180 -0.597 1.731 1.00 0.00 C ATOM 173 OG1 THR A 11 -1.879 -0.968 1.310 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.332 -1.273 3.098 1.00 0.00 C ATOM 0 H THR A 11 -4.000 0.029 -1.065 1.00 0.00 H new ATOM 0 HA THR A 11 -4.415 -2.116 0.898 1.00 0.00 H new ATOM 0 HB THR A 11 -3.328 0.480 1.810 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.223 -0.668 1.973 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.561 -0.904 3.774 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.315 -1.045 3.509 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.228 -2.352 2.984 1.00 0.00 H new ATOM 182 N GLU A 12 -6.231 -0.457 1.991 1.00 0.00 N ATOM 183 CA GLU A 12 -7.548 0.082 2.348 1.00 0.00 C ATOM 184 C GLU A 12 -7.486 0.902 3.642 1.00 0.00 C ATOM 185 O GLU A 12 -8.270 1.871 3.716 1.00 0.00 O ATOM 186 CB GLU A 12 -8.578 -1.063 2.420 1.00 0.00 C ATOM 187 CG GLU A 12 -8.267 -2.155 3.462 1.00 0.00 C ATOM 188 CD GLU A 12 -9.239 -3.336 3.330 1.00 0.00 C ATOM 189 OE1 GLU A 12 -8.935 -4.238 2.506 1.00 0.00 O ATOM 190 OE2 GLU A 12 -10.271 -3.333 4.031 1.00 0.00 O ATOM 191 OXT GLU A 12 -6.627 0.572 4.494 1.00 0.00 O ATOM 0 H GLU A 12 -5.815 -0.975 2.765 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.873 0.773 1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.557 -0.638 2.643 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.649 -1.529 1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.243 -2.506 3.331 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.334 -1.735 4.465 1.00 0.00 H new TER 198 GLU A 12