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= -0.243 K(o=-0.25,f=-2.4!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc=-0.00225 USER MOD Single : A 1 LYS N :NH3+ 149:sc= 0.0142 (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 68:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.251 2.343 -1.851 1.00 0.00 N ATOM 2 CA LYS A 1 -7.905 1.758 -2.048 1.00 0.00 C ATOM 3 C LYS A 1 -6.855 2.856 -1.921 1.00 0.00 C ATOM 4 O LYS A 1 -7.038 3.916 -2.511 1.00 0.00 O ATOM 5 CB LYS A 1 -7.774 1.062 -3.417 1.00 0.00 C ATOM 6 CG LYS A 1 -8.502 -0.288 -3.462 1.00 0.00 C ATOM 7 CD LYS A 1 -8.239 -1.069 -4.762 1.00 0.00 C ATOM 8 CE LYS A 1 -8.995 -0.486 -5.967 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.709 -1.542 -6.727 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.946 1.812 -2.414 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.508 2.291 -0.845 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.245 3.337 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.750 1.000 -1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.176 1.714 -4.192 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.719 0.910 -3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.188 -0.893 -2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.574 -0.121 -3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.170 -1.066 -4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.533 -2.109 -4.622 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.710 0.261 -5.622 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.293 0.025 -6.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.208 -1.113 -7.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.024 -2.241 -7.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.397 -2.013 -6.105 1.00 0.00 H new ATOM 25 N THR A 2 -5.779 2.604 -1.175 1.00 0.00 N ATOM 26 CA THR A 2 -4.662 3.535 -0.937 1.00 0.00 C ATOM 27 C THR A 2 -3.329 2.858 -1.244 1.00 0.00 C ATOM 28 O THR A 2 -2.941 1.905 -0.563 1.00 0.00 O ATOM 29 CB THR A 2 -4.652 4.067 0.507 1.00 0.00 C ATOM 30 OG1 THR A 2 -4.836 3.017 1.426 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.744 5.110 0.738 1.00 0.00 C ATOM 0 H THR A 2 -5.651 1.711 -0.698 1.00 0.00 H new ATOM 0 HA THR A 2 -4.804 4.384 -1.606 1.00 0.00 H new ATOM 0 HB THR A 2 -3.679 4.534 0.660 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.825 3.375 2.338 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.701 5.459 1.770 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.591 5.952 0.063 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.720 4.664 0.546 1.00 0.00 H new ATOM 39 N TRP A 3 -2.648 3.325 -2.295 1.00 0.00 N ATOM 40 CA TRP A 3 -1.336 2.832 -2.709 1.00 0.00 C ATOM 41 C TRP A 3 -0.288 3.056 -1.614 1.00 0.00 C ATOM 42 O TRP A 3 -0.280 4.102 -0.965 1.00 0.00 O ATOM 43 CB TRP A 3 -0.914 3.547 -3.997 1.00 0.00 C ATOM 44 CG TRP A 3 0.410 3.114 -4.543 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.540 3.855 -4.550 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.760 1.845 -5.170 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.567 3.130 -5.124 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.134 1.891 -5.548 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.048 0.665 -5.472 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.764 0.830 -6.215 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.667 -0.405 -6.142 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.018 -0.320 -6.522 1.00 0.00 C ATOM 0 H TRP A 3 -3.003 4.072 -2.892 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.406 1.759 -2.887 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.678 3.381 -4.757 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.881 4.620 -3.808 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.627 4.861 -4.166 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.524 3.468 -5.222 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.990 0.582 -5.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.807 0.896 -6.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.101 -1.297 -6.366 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.483 -1.139 -7.050 1.00 0.00 H new ATOM 63 N ASN A 4 0.619 2.091 -1.447 1.00 0.00 N ATOM 64 CA ASN A 4 1.692 2.134 -0.464 1.00 0.00 C ATOM 65 C ASN A 4 3.074 2.062 -1.150 1.00 0.00 C ATOM 66 O ASN A 4 3.611 0.961 -1.325 1.00 0.00 O ATOM 67 CB ASN A 4 1.457 1.015 0.562 1.00 0.00 C ATOM 68 CG ASN A 4 2.533 0.999 1.633 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.285 1.945 1.814 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.665 -0.098 2.352 1.00 0.00 N ATOM 0 H ASN A 4 0.624 1.239 -2.008 1.00 0.00 H new ATOM 0 HA ASN A 4 1.686 3.085 0.069 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.481 1.149 1.029 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.437 0.052 0.052 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.396 -0.158 3.061 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.036 -0.887 2.199 1.00 0.00 H new ATOM 77 N PRO A 5 3.682 3.213 -1.519 1.00 0.00 N ATOM 78 CA PRO A 5 5.004 3.269 -2.149 1.00 0.00 C ATOM 79 C PRO A 5 6.120 2.560 -1.369 1.00 0.00 C ATOM 80 O PRO A 5 7.085 2.113 -1.981 1.00 0.00 O ATOM 81 CB PRO A 5 5.343 4.758 -2.300 1.00 0.00 C ATOM 82 CG PRO A 5 3.993 5.464 -2.256 1.00 0.00 C ATOM 83 CD PRO A 5 3.142 4.558 -1.369 1.00 0.00 C ATOM 0 HA PRO A 5 4.952 2.737 -3.099 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.996 5.100 -1.497 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.863 4.953 -3.238 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.079 6.467 -1.839 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.563 5.569 -3.252 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.186 4.881 -0.329 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.095 4.592 -1.670 1.00 0.00 H new ATOM 91 N ALA A 6 5.990 2.427 -0.040 1.00 0.00 N ATOM 92 CA ALA A 6 6.965 1.735 0.804 1.00 0.00 C ATOM 93 C ALA A 6 7.034 0.218 0.548 1.00 0.00 C ATOM 94 O ALA A 6 8.017 -0.413 0.930 1.00 0.00 O ATOM 95 CB ALA A 6 6.622 2.008 2.272 1.00 0.00 C ATOM 0 H ALA A 6 5.196 2.802 0.480 1.00 0.00 H new ATOM 0 HA ALA A 6 7.951 2.125 0.553 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.340 1.499 2.914 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.663 3.081 2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.619 1.639 2.486 1.00 0.00 H new ATOM 101 N THR A 7 6.009 -0.369 -0.091 1.00 0.00 N ATOM 102 CA THR A 7 5.951 -1.808 -0.410 1.00 0.00 C ATOM 103 C THR A 7 5.604 -2.110 -1.868 1.00 0.00 C ATOM 104 O THR A 7 5.972 -3.175 -2.358 1.00 0.00 O ATOM 105 CB THR A 7 4.946 -2.548 0.485 1.00 0.00 C ATOM 106 OG1 THR A 7 3.655 -1.995 0.345 1.00 0.00 O ATOM 107 CG2 THR A 7 5.317 -2.503 1.967 1.00 0.00 C ATOM 0 H THR A 7 5.187 0.147 -0.405 1.00 0.00 H new ATOM 0 HA THR A 7 6.964 -2.164 -0.224 1.00 0.00 H new ATOM 0 HB THR A 7 4.966 -3.586 0.154 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.027 -2.479 0.921 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.568 -3.043 2.546 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.292 -2.967 2.112 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.355 -1.466 2.301 1.00 0.00 H new ATOM 115 N GLY A 8 4.917 -1.201 -2.570 1.00 0.00 N ATOM 116 CA GLY A 8 4.520 -1.386 -3.964 1.00 0.00 C ATOM 117 C GLY A 8 3.210 -2.160 -4.136 1.00 0.00 C ATOM 118 O GLY A 8 3.061 -2.885 -5.118 1.00 0.00 O ATOM 0 H GLY A 8 4.620 -0.307 -2.178 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.418 -0.409 -4.436 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.315 -1.913 -4.491 1.00 0.00 H new ATOM 122 N LYS A 9 2.262 -2.019 -3.197 1.00 0.00 N ATOM 123 CA LYS A 9 0.919 -2.619 -3.266 1.00 0.00 C ATOM 124 C LYS A 9 -0.173 -1.603 -2.913 1.00 0.00 C ATOM 125 O LYS A 9 0.092 -0.540 -2.349 1.00 0.00 O ATOM 126 CB LYS A 9 0.858 -3.865 -2.357 1.00 0.00 C ATOM 127 CG LYS A 9 1.592 -5.071 -2.974 1.00 0.00 C ATOM 128 CD LYS A 9 1.621 -6.283 -2.027 1.00 0.00 C ATOM 129 CE LYS A 9 0.523 -7.304 -2.355 1.00 0.00 C ATOM 130 NZ LYS A 9 0.278 -8.221 -1.215 1.00 0.00 N ATOM 0 H LYS A 9 2.410 -1.472 -2.349 1.00 0.00 H new ATOM 0 HA LYS A 9 0.729 -2.931 -4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.300 -3.629 -1.389 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.184 -4.130 -2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.103 -5.353 -3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.613 -4.783 -3.224 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.595 -6.768 -2.090 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.501 -5.941 -0.999 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.399 -6.780 -2.607 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.812 -7.882 -3.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.469 -8.898 -1.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.152 -8.738 -0.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.021 -7.671 -0.385 1.00 0.00 H new ATOM 144 N TRP A 10 -1.418 -1.955 -3.244 1.00 0.00 N ATOM 145 CA TRP A 10 -2.622 -1.250 -2.808 1.00 0.00 C ATOM 146 C TRP A 10 -3.077 -1.754 -1.435 1.00 0.00 C ATOM 147 O TRP A 10 -3.014 -2.949 -1.149 1.00 0.00 O ATOM 148 CB TRP A 10 -3.732 -1.433 -3.852 1.00 0.00 C ATOM 149 CG TRP A 10 -3.538 -0.627 -5.100 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.025 -1.073 -6.270 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.828 0.789 -5.308 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.965 -0.029 -7.176 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.453 1.142 -6.636 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.359 1.811 -4.497 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.599 2.447 -7.133 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.541 3.118 -4.990 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.155 3.437 -6.304 1.00 0.00 C ATOM 0 H TRP A 10 -1.620 -2.759 -3.838 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.398 -0.187 -2.714 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.794 -2.488 -4.120 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.687 -1.162 -3.402 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.711 -2.087 -6.466 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.604 -0.115 -8.126 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.632 1.588 -3.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.288 2.687 -8.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.978 3.877 -4.357 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.286 4.442 -6.676 1.00 0.00 H new ATOM 168 N THR A 11 -3.572 -0.824 -0.618 1.00 0.00 N ATOM 169 CA THR A 11 -4.112 -1.044 0.730 1.00 0.00 C ATOM 170 C THR A 11 -5.593 -0.648 0.775 1.00 0.00 C ATOM 171 O THR A 11 -6.099 0.007 -0.143 1.00 0.00 O ATOM 172 CB THR A 11 -3.318 -0.260 1.808 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.109 0.296 1.325 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.963 -1.150 3.000 1.00 0.00 C ATOM 0 H THR A 11 -3.610 0.158 -0.891 1.00 0.00 H new ATOM 0 HA THR A 11 -4.012 -2.106 0.955 1.00 0.00 H new ATOM 0 HB THR A 11 -3.986 0.548 2.106 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.310 1.005 0.679 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.407 -0.568 3.736 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.877 -1.531 3.455 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.351 -1.986 2.661 1.00 0.00 H new ATOM 182 N GLU A 12 -6.270 -1.014 1.866 1.00 0.00 N ATOM 183 CA GLU A 12 -7.700 -0.810 2.129 1.00 0.00 C ATOM 184 C GLU A 12 -7.904 -0.130 3.484 1.00 0.00 C ATOM 185 O GLU A 12 -7.224 -0.542 4.444 1.00 0.00 O ATOM 186 CB GLU A 12 -8.432 -2.168 2.037 1.00 0.00 C ATOM 187 CG GLU A 12 -9.337 -2.245 0.796 1.00 0.00 C ATOM 188 CD GLU A 12 -9.560 -3.690 0.325 1.00 0.00 C ATOM 189 OE1 GLU A 12 -10.352 -4.406 0.978 1.00 0.00 O ATOM 190 OE2 GLU A 12 -8.949 -4.051 -0.709 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.717 0.828 3.498 1.00 0.00 O ATOM 0 H GLU A 12 -5.806 -1.491 2.639 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.126 -0.145 1.378 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.699 -2.974 2.003 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.032 -2.319 2.934 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.300 -1.786 1.022 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.891 -1.667 -0.013 1.00 0.00 H new TER 198 GLU A 12