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+ -114:sc= 0.0784 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 76:sc= -0.152 USER MOD Single : A 6 ASN : amide:sc= -0.377 X(o=-0.38,f=-0.088) USER MOD Single : A 8 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.49) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0441 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.631 3.185 3.598 1.00 0.00 N ATOM 2 CA SER A 1 6.407 2.673 4.269 1.00 0.00 C ATOM 3 C SER A 1 5.455 2.033 3.264 1.00 0.00 C ATOM 4 O SER A 1 5.787 1.881 2.088 1.00 0.00 O ATOM 5 CB SER A 1 5.718 3.838 4.981 1.00 0.00 C ATOM 6 OG SER A 1 6.590 4.455 5.912 1.00 0.00 O ATOM 0 H1 SER A 1 8.456 2.639 3.918 1.00 0.00 H new ATOM 0 H2 SER A 1 7.529 3.086 2.568 1.00 0.00 H new ATOM 0 H3 SER A 1 7.765 4.188 3.838 1.00 0.00 H new ATOM 0 HA SER A 1 6.688 1.905 4.990 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.387 4.572 4.247 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.827 3.478 5.496 1.00 0.00 H new ATOM 0 HG SER A 1 6.126 5.198 6.352 1.00 0.00 H new ATOM 14 N TRP A 2 4.269 1.659 3.735 1.00 0.00 N ATOM 15 CA TRP A 2 3.269 1.035 2.877 1.00 0.00 C ATOM 16 C TRP A 2 2.127 2.002 2.586 1.00 0.00 C ATOM 17 O TRP A 2 1.837 2.888 3.389 1.00 0.00 O ATOM 18 CB TRP A 2 2.737 -0.244 3.531 1.00 0.00 C ATOM 19 CG TRP A 2 3.506 -1.459 3.112 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.540 -2.048 3.780 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.318 -2.217 1.912 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.009 -3.126 3.067 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.274 -3.250 1.916 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.434 -2.125 0.834 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.371 -4.178 0.881 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.530 -3.041 -0.187 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.493 -4.057 -0.163 1.00 0.00 C ATOM 0 H TRP A 2 3.978 1.777 4.705 1.00 0.00 H new ATOM 0 HA TRP A 2 3.741 0.774 1.930 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.785 -0.142 4.615 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.687 -0.373 3.269 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.932 -1.716 4.730 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.778 -3.734 3.348 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.686 -1.346 0.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.112 -4.964 0.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.850 -2.975 -1.023 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.544 -4.758 -0.983 1.00 0.00 H new ATOM 38 N THR A 3 1.482 1.836 1.431 1.00 0.00 N ATOM 39 CA THR A 3 0.378 2.716 1.056 1.00 0.00 C ATOM 40 C THR A 3 -0.924 1.935 0.926 1.00 0.00 C ATOM 41 O THR A 3 -1.028 1.011 0.123 1.00 0.00 O ATOM 42 CB THR A 3 0.691 3.429 -0.260 1.00 0.00 C ATOM 43 OG1 THR A 3 1.991 3.992 -0.228 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.283 4.541 -0.585 1.00 0.00 C ATOM 0 H THR A 3 1.702 1.111 0.748 1.00 0.00 H new ATOM 0 HA THR A 3 0.257 3.458 1.845 1.00 0.00 H new ATOM 0 HB THR A 3 0.611 2.662 -1.030 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.658 3.282 -0.338 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.003 5.005 -1.531 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.290 4.131 -0.666 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.258 5.289 0.207 1.00 0.00 H new ATOM 52 N TRP A 4 -1.913 2.317 1.722 1.00 0.00 N ATOM 53 CA TRP A 4 -3.213 1.657 1.706 1.00 0.00 C ATOM 54 C TRP A 4 -4.180 2.409 0.797 1.00 0.00 C ATOM 55 O TRP A 4 -4.435 3.597 0.998 1.00 0.00 O ATOM 56 CB TRP A 4 -3.771 1.594 3.129 1.00 0.00 C ATOM 57 CG TRP A 4 -4.866 0.610 3.325 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.028 0.817 3.983 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.883 -0.734 2.882 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.794 -0.325 3.961 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.103 -1.298 3.285 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.980 -1.502 2.176 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.439 -2.616 2.997 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.303 -2.814 1.885 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.528 -3.361 2.295 1.00 0.00 C ATOM 0 H TRP A 4 -1.840 3.084 2.390 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.093 0.645 1.320 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.957 1.352 3.813 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.136 2.583 3.405 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.314 1.744 4.457 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.719 -0.431 4.377 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.037 -1.085 1.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.382 -3.037 3.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.603 -3.426 1.335 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.757 -4.388 2.053 1.00 0.00 H new ATOM 76 N GLU A 5 -4.710 1.720 -0.210 1.00 0.00 N ATOM 77 CA GLU A 5 -5.638 2.341 -1.148 1.00 0.00 C ATOM 78 C GLU A 5 -6.784 1.403 -1.520 1.00 0.00 C ATOM 79 O GLU A 5 -6.578 0.378 -2.170 1.00 0.00 O ATOM 80 CB GLU A 5 -4.895 2.777 -2.412 1.00 0.00 C ATOM 81 CG GLU A 5 -5.484 4.016 -3.067 1.00 0.00 C ATOM 82 CD GLU A 5 -5.582 3.888 -4.575 1.00 0.00 C ATOM 83 OE1 GLU A 5 -6.533 4.450 -5.158 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.707 3.227 -5.173 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.514 0.737 -0.396 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.067 3.213 -0.655 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.852 2.970 -2.162 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.905 1.957 -3.130 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.476 4.202 -2.657 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.869 4.881 -2.819 1.00 0.00 H new ATOM 91 N ASN A 6 -7.995 1.779 -1.120 1.00 0.00 N ATOM 92 CA ASN A 6 -9.193 0.998 -1.421 1.00 0.00 C ATOM 93 C ASN A 6 -9.006 -0.493 -1.134 1.00 0.00 C ATOM 94 O ASN A 6 -9.382 -1.340 -1.945 1.00 0.00 O ATOM 95 CB ASN A 6 -9.594 1.199 -2.884 1.00 0.00 C ATOM 96 CG ASN A 6 -11.078 1.464 -3.040 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.748 0.846 -3.867 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.599 2.388 -2.242 1.00 0.00 N ATOM 0 H ASN A 6 -8.174 2.627 -0.582 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.986 1.358 -0.765 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.032 2.034 -3.302 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.323 0.313 -3.458 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.593 2.610 -2.300 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.006 2.876 -1.571 1.00 0.00 H new ATOM 105 N GLY A 7 -8.443 -0.813 0.027 1.00 0.00 N ATOM 106 CA GLY A 7 -8.246 -2.204 0.387 1.00 0.00 C ATOM 107 C GLY A 7 -7.016 -2.824 -0.252 1.00 0.00 C ATOM 108 O GLY A 7 -6.906 -4.047 -0.328 1.00 0.00 O ATOM 0 H GLY A 7 -8.122 -0.138 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.162 -2.283 1.471 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.126 -2.776 0.093 1.00 0.00 H new ATOM 112 N LYS A 8 -6.087 -1.990 -0.715 1.00 0.00 N ATOM 113 CA LYS A 8 -4.872 -2.495 -1.347 1.00 0.00 C ATOM 114 C LYS A 8 -3.629 -1.776 -0.827 1.00 0.00 C ATOM 115 O LYS A 8 -3.638 -0.565 -0.620 1.00 0.00 O ATOM 116 CB LYS A 8 -4.963 -2.339 -2.866 1.00 0.00 C ATOM 117 CG LYS A 8 -3.753 -2.883 -3.608 1.00 0.00 C ATOM 118 CD LYS A 8 -4.052 -4.226 -4.256 1.00 0.00 C ATOM 119 CE LYS A 8 -4.304 -5.304 -3.214 1.00 0.00 C ATOM 120 NZ LYS A 8 -3.063 -5.663 -2.474 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.151 -0.973 -0.665 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.782 -3.552 -1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.857 -2.850 -3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.082 -1.283 -3.108 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.443 -2.170 -4.372 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.918 -2.990 -2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.924 -4.133 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.215 -4.520 -4.890 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.060 -4.958 -2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.706 -6.192 -3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.946 -6.696 -2.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.243 -5.222 -2.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.132 -5.321 -1.494 1.00 0.00 H new ATOM 134 N TRP A 9 -2.560 -2.539 -0.622 1.00 0.00 N ATOM 135 CA TRP A 9 -1.302 -1.993 -0.129 1.00 0.00 C ATOM 136 C TRP A 9 -0.331 -1.728 -1.274 1.00 0.00 C ATOM 137 O TRP A 9 -0.249 -2.507 -2.224 1.00 0.00 O ATOM 138 CB TRP A 9 -0.675 -2.973 0.851 1.00 0.00 C ATOM 139 CG TRP A 9 -1.107 -2.771 2.249 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.681 -3.691 3.035 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.985 -1.586 3.019 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.933 -3.164 4.281 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.510 -1.859 4.292 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.480 -0.322 2.750 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.539 -0.900 5.301 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.508 0.628 3.743 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.033 0.338 5.006 1.00 0.00 C ATOM 0 H TRP A 9 -2.541 -3.545 -0.791 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.510 -1.046 0.370 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.925 -3.989 0.546 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.410 -2.882 0.798 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.913 -4.702 2.734 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.361 -3.659 5.063 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.072 -0.089 1.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.944 -1.123 6.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.118 1.615 3.544 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.040 1.106 5.765 1.00 0.00 H new ATOM 158 N THR A 10 0.410 -0.633 -1.171 1.00 0.00 N ATOM 159 CA THR A 10 1.386 -0.273 -2.190 1.00 0.00 C ATOM 160 C THR A 10 2.745 -0.004 -1.555 1.00 0.00 C ATOM 161 O THR A 10 2.868 0.832 -0.660 1.00 0.00 O ATOM 162 CB THR A 10 0.918 0.954 -2.975 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.461 1.197 -2.755 1.00 0.00 O ATOM 164 CG2 THR A 10 1.127 0.816 -4.466 1.00 0.00 C ATOM 0 H THR A 10 0.354 0.022 -0.391 1.00 0.00 H new ATOM 0 HA THR A 10 1.483 -1.110 -2.881 1.00 0.00 H new ATOM 0 HB THR A 10 1.525 1.783 -2.610 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.739 1.987 -3.264 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.776 1.718 -4.968 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.188 0.675 -4.673 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.568 -0.045 -4.834 1.00 0.00 H new ATOM 172 N TRP A 11 3.761 -0.721 -2.018 1.00 0.00 N ATOM 173 CA TRP A 11 5.109 -0.563 -1.487 1.00 0.00 C ATOM 174 C TRP A 11 5.886 0.493 -2.266 1.00 0.00 C ATOM 175 O TRP A 11 5.626 0.726 -3.447 1.00 0.00 O ATOM 176 CB TRP A 11 5.854 -1.897 -1.527 1.00 0.00 C ATOM 177 CG TRP A 11 7.265 -1.805 -1.033 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.400 -2.118 -1.726 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.692 -1.368 0.260 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.506 -1.904 -0.939 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.097 -1.443 0.285 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.021 -0.920 1.401 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.842 -1.086 1.406 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.761 -0.566 2.512 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.159 -0.650 2.508 1.00 0.00 C ATOM 0 H TRP A 11 3.678 -1.417 -2.759 1.00 0.00 H new ATOM 0 HA TRP A 11 5.026 -0.231 -0.452 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.312 -2.625 -0.924 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.859 -2.272 -2.551 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.424 -2.480 -2.743 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.474 -2.062 -1.220 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.943 -0.852 1.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.920 -1.151 1.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.253 -0.218 3.399 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.709 -0.365 3.393 1.00 0.00 H new ATOM 196 N LYS A 12 6.843 1.127 -1.596 1.00 0.00 N ATOM 197 CA LYS A 12 7.663 2.157 -2.224 1.00 0.00 C ATOM 198 C LYS A 12 8.709 2.688 -1.249 1.00 0.00 C ATOM 199 O LYS A 12 8.385 3.418 -0.312 1.00 0.00 O ATOM 200 CB LYS A 12 6.785 3.305 -2.723 1.00 0.00 C ATOM 201 CG LYS A 12 5.895 3.904 -1.646 1.00 0.00 C ATOM 202 CD LYS A 12 4.779 4.743 -2.248 1.00 0.00 C ATOM 203 CE LYS A 12 5.141 6.219 -2.269 1.00 0.00 C ATOM 204 NZ LYS A 12 4.566 6.915 -3.452 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.070 0.946 -0.618 1.00 0.00 H new ATOM 0 HA LYS A 12 8.178 1.708 -3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.423 4.088 -3.132 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.160 2.944 -3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.465 3.105 -1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.496 4.521 -0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.574 4.403 -3.263 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.864 4.600 -1.673 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.780 6.694 -1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.226 6.327 -2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.836 7.919 -3.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.930 6.478 -4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.529 6.835 -3.432 1.00 0.00 H new HETATM 218 N NH2 A 13 9.948 2.231 -1.389 1.00 0.00 N TER 219 NH2 A 13