USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 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+ 140:sc= 0.345 (180deg=0.0203) USER MOD Single : A 1 SER OG : rot 180:sc= 0.152 USER MOD Single : A 3 THR OG1 : rot -140:sc= -0.187 USER MOD Single : A 6 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.089) USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= 0.741 (180deg=0.0463) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.042 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.637 3.144 3.627 1.00 0.00 N ATOM 2 CA SER A 1 6.403 2.649 4.293 1.00 0.00 C ATOM 3 C SER A 1 5.453 2.009 3.286 1.00 0.00 C ATOM 4 O SER A 1 5.790 1.852 2.112 1.00 0.00 O ATOM 5 CB SER A 1 5.720 3.826 4.990 1.00 0.00 C ATOM 6 OG SER A 1 6.674 4.743 5.496 1.00 0.00 O ATOM 0 H1 SER A 1 7.910 4.059 4.038 1.00 0.00 H new ATOM 0 H2 SER A 1 8.406 2.458 3.767 1.00 0.00 H new ATOM 0 H3 SER A 1 7.459 3.261 2.609 1.00 0.00 H new ATOM 0 HA SER A 1 6.671 1.885 5.023 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.059 4.334 4.288 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.097 3.458 5.805 1.00 0.00 H new ATOM 0 HG SER A 1 6.212 5.487 5.935 1.00 0.00 H new ATOM 14 N TRP A 2 4.263 1.643 3.752 1.00 0.00 N ATOM 15 CA TRP A 2 3.264 1.020 2.892 1.00 0.00 C ATOM 16 C TRP A 2 2.127 1.991 2.593 1.00 0.00 C ATOM 17 O TRP A 2 1.839 2.883 3.391 1.00 0.00 O ATOM 18 CB TRP A 2 2.725 -0.254 3.548 1.00 0.00 C ATOM 19 CG TRP A 2 3.491 -1.473 3.135 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.521 -2.063 3.808 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.303 -2.236 1.938 1.00 0.00 C ATOM 22 NE1 TRP A 2 4.988 -3.145 3.100 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.256 -3.272 1.948 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.421 -2.145 0.858 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.352 -4.204 0.917 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.516 -3.065 -0.159 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.476 -4.084 -0.129 1.00 0.00 C ATOM 0 H TRP A 2 3.967 1.767 4.720 1.00 0.00 H new ATOM 0 HA TRP A 2 3.738 0.753 1.947 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.770 -0.149 4.632 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.675 -0.380 3.283 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.912 -1.729 4.758 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.755 -3.754 3.386 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.676 -1.364 0.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.090 -4.992 0.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.838 -3.001 -0.997 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.527 -4.789 -0.946 1.00 0.00 H new ATOM 38 N THR A 3 1.484 1.822 1.438 1.00 0.00 N ATOM 39 CA THR A 3 0.384 2.704 1.056 1.00 0.00 C ATOM 40 C THR A 3 -0.920 1.927 0.926 1.00 0.00 C ATOM 41 O THR A 3 -1.026 1.000 0.126 1.00 0.00 O ATOM 42 CB THR A 3 0.704 3.409 -0.263 1.00 0.00 C ATOM 43 OG1 THR A 3 1.996 3.987 -0.221 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.279 4.507 -0.608 1.00 0.00 C ATOM 0 H THR A 3 1.702 1.093 0.759 1.00 0.00 H new ATOM 0 HA THR A 3 0.262 3.451 1.841 1.00 0.00 H new ATOM 0 HB THR A 3 0.642 2.635 -1.028 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.977 4.863 -0.660 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.006 4.966 -1.555 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.280 4.085 -0.696 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.272 5.262 0.178 1.00 0.00 H new ATOM 52 N TRP A 4 -1.910 2.317 1.717 1.00 0.00 N ATOM 53 CA TRP A 4 -3.212 1.662 1.701 1.00 0.00 C ATOM 54 C TRP A 4 -4.175 2.415 0.786 1.00 0.00 C ATOM 55 O TRP A 4 -4.425 3.604 0.982 1.00 0.00 O ATOM 56 CB TRP A 4 -3.774 1.607 3.123 1.00 0.00 C ATOM 57 CG TRP A 4 -4.874 0.628 3.319 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.037 0.842 3.975 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.896 -0.717 2.882 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.807 -0.297 3.955 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.118 -1.275 3.284 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.994 -1.492 2.180 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.459 -2.593 3.000 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.322 -2.804 1.894 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.550 -3.344 2.303 1.00 0.00 C ATOM 0 H TRP A 4 -1.836 3.088 2.381 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.095 0.648 1.319 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.963 1.364 3.810 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.136 2.599 3.395 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.320 1.772 4.446 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.734 -0.398 4.369 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.048 -1.080 1.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.404 -3.008 3.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.624 -3.421 1.349 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.783 -4.371 2.064 1.00 0.00 H new ATOM 76 N GLU A 5 -4.704 1.724 -0.219 1.00 0.00 N ATOM 77 CA GLU A 5 -5.627 2.345 -1.162 1.00 0.00 C ATOM 78 C GLU A 5 -6.776 1.410 -1.533 1.00 0.00 C ATOM 79 O GLU A 5 -6.573 0.382 -2.179 1.00 0.00 O ATOM 80 CB GLU A 5 -4.880 2.773 -2.426 1.00 0.00 C ATOM 81 CG GLU A 5 -5.757 3.495 -3.436 1.00 0.00 C ATOM 82 CD GLU A 5 -5.356 4.945 -3.628 1.00 0.00 C ATOM 83 OE1 GLU A 5 -4.884 5.564 -2.652 1.00 0.00 O ATOM 84 OE2 GLU A 5 -5.514 5.460 -4.755 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.511 0.739 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.053 3.221 -0.673 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.052 3.424 -2.146 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.447 1.891 -2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.703 2.977 -4.394 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.795 3.450 -3.107 1.00 0.00 H new ATOM 91 N ASN A 6 -7.987 1.792 -1.137 1.00 0.00 N ATOM 92 CA ASN A 6 -9.188 1.015 -1.438 1.00 0.00 C ATOM 93 C ASN A 6 -9.007 -0.475 -1.145 1.00 0.00 C ATOM 94 O ASN A 6 -9.385 -1.323 -1.955 1.00 0.00 O ATOM 95 CB ASN A 6 -9.584 1.214 -2.903 1.00 0.00 C ATOM 96 CG ASN A 6 -11.067 1.484 -3.063 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.738 0.866 -3.889 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.586 2.414 -2.269 1.00 0.00 N ATOM 0 H ASN A 6 -8.164 2.642 -0.602 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.982 1.379 -0.786 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.018 2.046 -3.321 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.314 0.326 -3.475 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.579 2.641 -2.330 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.992 2.901 -1.598 1.00 0.00 H new ATOM 105 N GLY A 7 -8.448 -0.794 0.017 1.00 0.00 N ATOM 106 CA GLY A 7 -8.258 -2.184 0.384 1.00 0.00 C ATOM 107 C GLY A 7 -7.029 -2.811 -0.250 1.00 0.00 C ATOM 108 O GLY A 7 -6.924 -4.035 -0.321 1.00 0.00 O ATOM 0 H GLY A 7 -8.124 -0.118 0.709 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.177 -2.258 1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.140 -2.754 0.091 1.00 0.00 H new ATOM 112 N LYS A 8 -6.096 -1.983 -0.714 1.00 0.00 N ATOM 113 CA LYS A 8 -4.881 -2.495 -1.341 1.00 0.00 C ATOM 114 C LYS A 8 -3.637 -1.779 -0.820 1.00 0.00 C ATOM 115 O LYS A 8 -3.641 -0.567 -0.618 1.00 0.00 O ATOM 116 CB LYS A 8 -4.968 -2.344 -2.860 1.00 0.00 C ATOM 117 CG LYS A 8 -3.761 -2.903 -3.597 1.00 0.00 C ATOM 118 CD LYS A 8 -3.710 -4.420 -3.513 1.00 0.00 C ATOM 119 CE LYS A 8 -2.312 -4.946 -3.792 1.00 0.00 C ATOM 120 NZ LYS A 8 -1.537 -5.160 -2.539 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.156 -0.966 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.795 -3.551 -1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.866 -2.848 -3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.077 -1.288 -3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.798 -2.597 -4.642 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.848 -2.483 -3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.030 -4.742 -2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.411 -4.849 -4.229 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.381 -5.885 -4.341 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.780 -4.241 -4.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.826 -5.903 -2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.061 -4.275 -2.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.182 -5.452 -1.777 1.00 0.00 H new ATOM 134 N TRP A 9 -2.572 -2.546 -0.609 1.00 0.00 N ATOM 135 CA TRP A 9 -1.312 -2.003 -0.116 1.00 0.00 C ATOM 136 C TRP A 9 -0.338 -1.747 -1.260 1.00 0.00 C ATOM 137 O TRP A 9 -0.256 -2.530 -2.206 1.00 0.00 O ATOM 138 CB TRP A 9 -0.692 -2.981 0.869 1.00 0.00 C ATOM 139 CG TRP A 9 -1.127 -2.772 2.266 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.707 -3.687 3.054 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.002 -1.584 3.032 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.960 -3.154 4.298 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.531 -1.850 4.304 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.491 -0.324 2.759 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.559 -0.888 5.309 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.517 0.630 3.748 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.047 0.347 5.011 1.00 0.00 C ATOM 0 H TRP A 9 -2.558 -3.553 -0.773 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.517 -1.053 0.378 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.945 -3.997 0.567 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.393 -2.895 0.819 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.942 -4.698 2.756 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.392 -3.644 5.081 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.080 -0.096 1.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.968 -1.106 6.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.122 1.615 3.547 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.053 1.118 5.767 1.00 0.00 H new ATOM 158 N THR A 10 0.407 -0.653 -1.160 1.00 0.00 N ATOM 159 CA THR A 10 1.387 -0.301 -2.178 1.00 0.00 C ATOM 160 C THR A 10 2.745 -0.033 -1.540 1.00 0.00 C ATOM 161 O THR A 10 2.868 0.806 -0.648 1.00 0.00 O ATOM 162 CB THR A 10 0.924 0.924 -2.969 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.452 1.179 -2.747 1.00 0.00 O ATOM 164 CG2 THR A 10 1.128 0.775 -4.460 1.00 0.00 C ATOM 0 H THR A 10 0.351 0.006 -0.383 1.00 0.00 H new ATOM 0 HA THR A 10 1.484 -1.142 -2.865 1.00 0.00 H new ATOM 0 HB THR A 10 1.537 1.751 -2.610 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.726 1.967 -3.261 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.781 1.675 -4.967 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.187 0.627 -4.669 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.563 -0.085 -4.820 1.00 0.00 H new ATOM 172 N TRP A 11 3.760 -0.756 -1.997 1.00 0.00 N ATOM 173 CA TRP A 11 5.106 -0.600 -1.463 1.00 0.00 C ATOM 174 C TRP A 11 5.889 0.450 -2.244 1.00 0.00 C ATOM 175 O TRP A 11 5.634 0.679 -3.426 1.00 0.00 O ATOM 176 CB TRP A 11 5.847 -1.937 -1.495 1.00 0.00 C ATOM 177 CG TRP A 11 7.257 -1.848 -0.996 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.393 -2.167 -1.683 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.680 -1.406 0.297 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.497 -1.953 -0.893 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.085 -1.485 0.327 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.007 -0.950 1.433 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.828 -1.126 1.449 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.744 -0.594 2.546 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.142 -0.683 2.547 1.00 0.00 C ATOM 0 H TRP A 11 3.676 -1.455 -2.735 1.00 0.00 H new ATOM 0 HA TRP A 11 5.021 -0.263 -0.430 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.301 -2.661 -0.891 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.854 -2.316 -2.517 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.420 -2.534 -2.698 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.465 -2.116 -1.170 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.929 -0.877 1.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.906 -1.195 1.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.234 -0.241 3.430 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.690 -0.396 3.433 1.00 0.00 H new ATOM 196 N LYS A 12 6.846 1.084 -1.573 1.00 0.00 N ATOM 197 CA LYS A 12 7.671 2.108 -2.203 1.00 0.00 C ATOM 198 C LYS A 12 8.712 2.645 -1.225 1.00 0.00 C ATOM 199 O LYS A 12 8.393 2.978 -0.084 1.00 0.00 O ATOM 200 CB LYS A 12 6.798 3.255 -2.716 1.00 0.00 C ATOM 201 CG LYS A 12 5.800 3.766 -1.688 1.00 0.00 C ATOM 202 CD LYS A 12 4.471 4.134 -2.332 1.00 0.00 C ATOM 203 CE LYS A 12 4.141 5.605 -2.134 1.00 0.00 C ATOM 204 NZ LYS A 12 4.955 6.481 -3.021 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.069 0.906 -0.594 1.00 0.00 H new ATOM 0 HA LYS A 12 8.190 1.652 -3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.441 4.079 -3.027 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.257 2.921 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.637 3.003 -0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.213 4.638 -1.181 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.508 3.909 -3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.677 3.522 -1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.082 5.770 -2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.315 5.879 -1.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.700 7.476 -2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.965 6.343 -2.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.770 6.237 -4.015 1.00 0.00 H new HETATM 218 N NH2 A 13 9.978 2.625 -1.624 1.00 0.00 N TER 219 NH2 A 13