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= -0.295 K(o=-0.3,f=-3.6!) USER MOD Set 1.2: A 7 THR OG1 : rot -170:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 134:sc= 1.22 (180deg=-0.534) 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 64:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.324 2.885 -1.696 1.00 0.00 N ATOM 2 CA LYS A 1 -8.025 2.236 -1.971 1.00 0.00 C ATOM 3 C LYS A 1 -6.900 3.233 -1.718 1.00 0.00 C ATOM 4 O LYS A 1 -7.026 4.387 -2.118 1.00 0.00 O ATOM 5 CB LYS A 1 -7.955 1.710 -3.418 1.00 0.00 C ATOM 6 CG LYS A 1 -8.706 0.390 -3.664 1.00 0.00 C ATOM 7 CD LYS A 1 -7.898 -0.845 -3.225 1.00 0.00 C ATOM 8 CE LYS A 1 -8.638 -2.148 -3.556 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.154 -2.748 -4.822 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.988 2.672 -2.467 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.708 2.526 -0.799 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.190 3.914 -1.628 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.916 1.381 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.359 2.471 -4.086 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.908 1.572 -3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.653 0.410 -3.125 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.945 0.305 -4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.927 -0.841 -3.720 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.709 -0.795 -2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.503 -2.860 -2.741 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.707 -1.950 -3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.677 -3.626 -5.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.305 -2.079 -5.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.139 -2.960 -4.740 1.00 0.00 H new ATOM 25 N THR A 2 -5.807 2.786 -1.098 1.00 0.00 N ATOM 26 CA THR A 2 -4.626 3.592 -0.760 1.00 0.00 C ATOM 27 C THR A 2 -3.355 2.830 -1.136 1.00 0.00 C ATOM 28 O THR A 2 -3.056 1.788 -0.549 1.00 0.00 O ATOM 29 CB THR A 2 -4.627 3.958 0.734 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.823 4.632 1.055 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.469 4.888 1.104 1.00 0.00 C ATOM 0 H THR A 2 -5.713 1.814 -0.804 1.00 0.00 H new ATOM 0 HA THR A 2 -4.657 4.521 -1.329 1.00 0.00 H new ATOM 0 HB THR A 2 -4.527 3.024 1.287 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.823 4.863 2.007 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.513 5.118 2.169 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.522 4.398 0.877 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.546 5.811 0.530 1.00 0.00 H new ATOM 39 N TRP A 3 -2.635 3.315 -2.152 1.00 0.00 N ATOM 40 CA TRP A 3 -1.347 2.765 -2.577 1.00 0.00 C ATOM 41 C TRP A 3 -0.270 3.020 -1.518 1.00 0.00 C ATOM 42 O TRP A 3 -0.252 4.083 -0.896 1.00 0.00 O ATOM 43 CB TRP A 3 -0.941 3.406 -3.910 1.00 0.00 C ATOM 44 CG TRP A 3 0.369 2.938 -4.465 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.506 3.666 -4.512 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.697 1.653 -5.072 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.519 2.914 -5.077 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.070 1.666 -5.454 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.036 0.483 -5.354 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.683 0.574 -6.087 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.562 -0.615 -5.999 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.919 -0.573 -6.363 1.00 0.00 C ATOM 0 H TRP A 3 -2.937 4.114 -2.710 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.446 1.687 -2.703 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.721 3.207 -4.644 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.897 4.487 -3.777 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.608 4.682 -4.161 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.477 3.241 -5.200 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.076 0.428 -5.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.728 0.614 -6.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.025 -1.495 -6.216 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.374 -1.421 -6.854 1.00 0.00 H new ATOM 63 N ASN A 4 0.655 2.070 -1.354 1.00 0.00 N ATOM 64 CA ASN A 4 1.777 2.182 -0.429 1.00 0.00 C ATOM 65 C ASN A 4 3.127 2.089 -1.174 1.00 0.00 C ATOM 66 O ASN A 4 3.661 0.983 -1.326 1.00 0.00 O ATOM 67 CB ASN A 4 1.614 1.130 0.678 1.00 0.00 C ATOM 68 CG ASN A 4 2.732 1.220 1.705 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.522 2.152 1.732 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.860 0.227 2.560 1.00 0.00 N ATOM 0 H ASN A 4 0.642 1.190 -1.870 1.00 0.00 H new ATOM 0 HA ASN A 4 1.779 3.164 0.044 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.653 1.268 1.173 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.605 0.134 0.236 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.617 0.237 3.243 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.202 -0.552 2.539 1.00 0.00 H new ATOM 77 N PRO A 5 3.715 3.225 -1.611 1.00 0.00 N ATOM 78 CA PRO A 5 5.016 3.260 -2.287 1.00 0.00 C ATOM 79 C PRO A 5 6.158 2.597 -1.506 1.00 0.00 C ATOM 80 O PRO A 5 7.097 2.101 -2.128 1.00 0.00 O ATOM 81 CB PRO A 5 5.341 4.741 -2.517 1.00 0.00 C ATOM 82 CG PRO A 5 3.993 5.448 -2.441 1.00 0.00 C ATOM 83 CD PRO A 5 3.183 4.576 -1.483 1.00 0.00 C ATOM 0 HA PRO A 5 4.938 2.686 -3.210 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.029 5.118 -1.760 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.816 4.897 -3.486 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.095 6.467 -2.067 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.519 5.514 -3.420 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.276 4.935 -0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.123 4.602 -1.735 1.00 0.00 H new ATOM 91 N ALA A 6 6.085 2.555 -0.170 1.00 0.00 N ATOM 92 CA ALA A 6 7.102 1.933 0.678 1.00 0.00 C ATOM 93 C ALA A 6 7.161 0.400 0.541 1.00 0.00 C ATOM 94 O ALA A 6 8.142 -0.207 0.966 1.00 0.00 O ATOM 95 CB ALA A 6 6.836 2.323 2.136 1.00 0.00 C ATOM 0 H ALA A 6 5.309 2.957 0.356 1.00 0.00 H new ATOM 0 HA ALA A 6 8.073 2.302 0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.588 1.865 2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.884 3.407 2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.846 1.975 2.431 1.00 0.00 H new ATOM 101 N THR A 7 6.128 -0.228 -0.042 1.00 0.00 N ATOM 102 CA THR A 7 6.072 -1.684 -0.258 1.00 0.00 C ATOM 103 C THR A 7 5.683 -2.095 -1.678 1.00 0.00 C ATOM 104 O THR A 7 6.053 -3.189 -2.097 1.00 0.00 O ATOM 105 CB THR A 7 5.103 -2.368 0.715 1.00 0.00 C ATOM 106 OG1 THR A 7 3.804 -1.832 0.610 1.00 0.00 O ATOM 107 CG2 THR A 7 5.516 -2.272 2.181 1.00 0.00 C ATOM 0 H THR A 7 5.301 0.264 -0.380 1.00 0.00 H new ATOM 0 HA THR A 7 7.095 -2.014 -0.079 1.00 0.00 H new ATOM 0 HB THR A 7 5.126 -3.416 0.418 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.250 -2.172 1.343 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.778 -2.781 2.801 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.490 -2.743 2.316 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.576 -1.224 2.474 1.00 0.00 H new ATOM 115 N GLY A 8 4.956 -1.253 -2.422 1.00 0.00 N ATOM 116 CA GLY A 8 4.572 -1.522 -3.805 1.00 0.00 C ATOM 117 C GLY A 8 3.271 -2.315 -3.949 1.00 0.00 C ATOM 118 O GLY A 8 3.164 -3.134 -4.859 1.00 0.00 O ATOM 0 H GLY A 8 4.616 -0.357 -2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.467 -0.574 -4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.376 -2.072 -4.294 1.00 0.00 H new ATOM 122 N LYS A 9 2.279 -2.079 -3.075 1.00 0.00 N ATOM 123 CA LYS A 9 0.923 -2.630 -3.223 1.00 0.00 C ATOM 124 C LYS A 9 -0.177 -1.632 -2.846 1.00 0.00 C ATOM 125 O LYS A 9 0.073 -0.599 -2.220 1.00 0.00 O ATOM 126 CB LYS A 9 0.786 -3.971 -2.475 1.00 0.00 C ATOM 127 CG LYS A 9 1.116 -3.944 -0.970 1.00 0.00 C ATOM 128 CD LYS A 9 2.437 -4.667 -0.664 1.00 0.00 C ATOM 129 CE LYS A 9 2.603 -4.877 0.848 1.00 0.00 C ATOM 130 NZ LYS A 9 2.569 -6.313 1.216 1.00 0.00 N ATOM 0 H LYS A 9 2.396 -1.499 -2.244 1.00 0.00 H new ATOM 0 HA LYS A 9 0.776 -2.829 -4.285 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.237 -4.328 -2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.437 -4.700 -2.956 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.180 -2.910 -0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.306 -4.414 -0.412 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.457 -5.630 -1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.274 -4.085 -1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.548 -4.442 1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.810 -4.348 1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.684 -6.411 2.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.657 -6.723 0.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.341 -6.814 0.732 1.00 0.00 H new ATOM 144 N TRP A 10 -1.406 -1.965 -3.250 1.00 0.00 N ATOM 145 CA TRP A 10 -2.636 -1.282 -2.858 1.00 0.00 C ATOM 146 C TRP A 10 -3.159 -1.812 -1.519 1.00 0.00 C ATOM 147 O TRP A 10 -3.062 -3.003 -1.229 1.00 0.00 O ATOM 148 CB TRP A 10 -3.704 -1.473 -3.947 1.00 0.00 C ATOM 149 CG TRP A 10 -3.548 -0.589 -5.145 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.066 -0.956 -6.356 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.854 0.834 -5.253 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.029 0.147 -7.190 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.504 1.279 -6.561 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.382 1.796 -4.367 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.661 2.613 -6.966 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.573 3.133 -4.770 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.206 3.543 -6.064 1.00 0.00 C ATOM 0 H TRP A 10 -1.575 -2.747 -3.883 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.417 -0.221 -2.742 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.685 -2.512 -4.276 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.686 -1.295 -3.508 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.758 -1.955 -6.628 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.692 0.126 -8.152 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.645 1.503 -3.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.367 2.921 -7.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.003 3.846 -4.082 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.343 4.571 -6.364 1.00 0.00 H new ATOM 168 N THR A 11 -3.787 -0.917 -0.756 1.00 0.00 N ATOM 169 CA THR A 11 -4.435 -1.174 0.535 1.00 0.00 C ATOM 170 C THR A 11 -5.880 -0.661 0.511 1.00 0.00 C ATOM 171 O THR A 11 -6.238 0.166 -0.332 1.00 0.00 O ATOM 172 CB THR A 11 -3.673 -0.503 1.709 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.445 0.094 1.331 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.363 -1.512 2.816 1.00 0.00 C ATOM 0 H THR A 11 -3.863 0.061 -1.035 1.00 0.00 H new ATOM 0 HA THR A 11 -4.424 -2.252 0.694 1.00 0.00 H new ATOM 0 HB THR A 11 -4.347 0.279 2.058 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.618 0.834 0.713 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.829 -1.013 3.624 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.294 -1.929 3.199 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.745 -2.315 2.414 1.00 0.00 H new ATOM 182 N GLU A 12 -6.691 -1.123 1.462 1.00 0.00 N ATOM 183 CA GLU A 12 -8.030 -0.655 1.843 1.00 0.00 C ATOM 184 C GLU A 12 -8.186 -0.907 3.348 1.00 0.00 C ATOM 185 O GLU A 12 -8.856 -0.086 4.000 1.00 0.00 O ATOM 186 CB GLU A 12 -9.125 -1.400 1.047 1.00 0.00 C ATOM 187 CG GLU A 12 -9.838 -0.528 0.005 1.00 0.00 C ATOM 188 CD GLU A 12 -10.655 0.629 0.597 1.00 0.00 C ATOM 189 OE1 GLU A 12 -11.811 0.389 1.001 1.00 0.00 O ATOM 190 OE2 GLU A 12 -10.149 1.775 0.500 1.00 0.00 O ATOM 191 OXT GLU A 12 -7.567 -1.900 3.810 1.00 0.00 O ATOM 0 H GLU A 12 -6.402 -1.910 2.043 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.141 0.405 1.616 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.676 -2.256 0.544 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.864 -1.793 1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.094 -0.119 -0.678 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -10.501 -1.159 -0.587 1.00 0.00 H new TER 198 GLU A 12