USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 44 THR OG1 : rot 97:sc= 1.18 USER MOD Set 1.2: A 55 THR OG1 : rot -115:sc= 1 USER MOD Single : A 49 THR OG1 : rot -58:sc= 0.383 USER MOD Single : A 50 LYS NZ :NH3+ -172:sc= 0.0566 (180deg=0.0418) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.069 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 42 -3.166 11.448 1.108 1.00 0.00 N ATOM 11 CA GLU A 42 -3.277 10.370 2.094 1.00 0.00 C ATOM 12 C GLU A 42 -2.597 9.094 1.598 1.00 0.00 C ATOM 13 O GLU A 42 -2.244 8.980 0.426 1.00 0.00 O ATOM 14 CB GLU A 42 -4.733 10.152 2.567 1.00 0.00 C ATOM 15 CG GLU A 42 -5.683 9.428 1.598 1.00 0.00 C ATOM 16 CD GLU A 42 -7.066 9.251 2.232 1.00 0.00 C ATOM 17 OE1 GLU A 42 -7.750 10.283 2.417 1.00 0.00 O ATOM 18 OE2 GLU A 42 -7.418 8.088 2.529 1.00 0.00 O ATOM 0 HA GLU A 42 -2.734 10.680 2.987 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.705 9.587 3.499 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.163 11.127 2.798 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.771 9.998 0.673 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.270 8.454 1.335 1.00 0.00 H new ATOM 25 N TRP A 43 -2.382 8.135 2.496 1.00 0.00 N ATOM 26 CA TRP A 43 -1.949 6.793 2.137 1.00 0.00 C ATOM 27 C TRP A 43 -3.205 5.919 1.981 1.00 0.00 C ATOM 28 O TRP A 43 -4.017 5.840 2.899 1.00 0.00 O ATOM 29 CB TRP A 43 -0.941 6.277 3.178 1.00 0.00 C ATOM 30 CG TRP A 43 0.421 6.925 3.124 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.923 7.815 4.014 1.00 0.00 C ATOM 32 CD2 TRP A 43 1.524 6.630 2.209 1.00 0.00 C ATOM 33 NE1 TRP A 43 2.225 8.139 3.668 1.00 0.00 N ATOM 34 CE2 TRP A 43 2.654 7.423 2.569 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.688 5.733 1.134 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.873 7.361 1.870 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.904 5.654 0.423 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.992 6.470 0.786 1.00 0.00 C ATOM 0 H TRP A 43 -2.505 8.272 3.499 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.418 6.771 1.185 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.360 6.429 4.173 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.821 5.202 3.043 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.389 8.212 4.865 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.796 8.823 4.165 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.866 5.093 0.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.704 7.987 2.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.000 4.965 -0.403 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.918 6.413 0.233 1.00 0.00 H new ATOM 49 N THR A 44 -3.351 5.274 0.822 1.00 0.00 N ATOM 50 CA THR A 44 -4.394 4.292 0.455 1.00 0.00 C ATOM 51 C THR A 44 -3.776 2.892 0.345 1.00 0.00 C ATOM 52 O THR A 44 -2.555 2.738 0.289 1.00 0.00 O ATOM 53 CB THR A 44 -5.079 4.714 -0.859 1.00 0.00 C ATOM 54 OG1 THR A 44 -5.794 5.900 -0.623 1.00 0.00 O ATOM 55 CG2 THR A 44 -6.086 3.725 -1.455 1.00 0.00 C ATOM 0 H THR A 44 -2.699 5.430 0.053 1.00 0.00 H new ATOM 0 HA THR A 44 -5.157 4.263 1.233 1.00 0.00 H new ATOM 0 HB THR A 44 -4.261 4.799 -1.575 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.253 6.669 -0.900 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.498 4.136 -2.376 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.585 2.781 -1.671 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.892 3.553 -0.742 1.00 0.00 H new ATOM 63 N TRP A 45 -4.606 1.850 0.358 1.00 0.00 N ATOM 64 CA TRP A 45 -4.190 0.461 0.480 1.00 0.00 C ATOM 65 C TRP A 45 -4.195 -0.271 -0.866 1.00 0.00 C ATOM 66 O TRP A 45 -5.248 -0.518 -1.448 1.00 0.00 O ATOM 67 CB TRP A 45 -5.089 -0.222 1.518 1.00 0.00 C ATOM 68 CG TRP A 45 -4.873 -1.693 1.601 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.669 -2.641 1.062 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.752 -2.387 2.210 1.00 0.00 C ATOM 71 NE1 TRP A 45 -5.132 -3.885 1.330 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.963 -3.785 2.057 1.00 0.00 C ATOM 73 CE3 TRP A 45 -2.581 -1.974 2.876 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -3.083 -4.734 2.585 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -1.676 -2.915 3.392 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.928 -4.291 3.253 1.00 0.00 C ATOM 0 H TRP A 45 -5.617 1.957 0.281 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.154 0.424 0.818 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.906 0.222 2.497 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -6.132 -0.028 1.270 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.579 -2.456 0.510 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.547 -4.767 1.029 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -2.377 -0.920 2.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -3.287 -5.790 2.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.782 -2.580 3.898 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -1.232 -5.010 3.660 1.00 0.00 H new ATOM 87 N ASP A 46 -3.013 -0.709 -1.317 1.00 0.00 N ATOM 88 CA ASP A 46 -2.844 -1.465 -2.556 1.00 0.00 C ATOM 89 C ASP A 46 -2.688 -2.961 -2.244 1.00 0.00 C ATOM 90 O ASP A 46 -1.596 -3.517 -2.083 1.00 0.00 O ATOM 91 CB ASP A 46 -1.742 -0.826 -3.413 1.00 0.00 C ATOM 92 CG ASP A 46 -1.376 -1.671 -4.634 1.00 0.00 C ATOM 93 OD1 ASP A 46 -2.144 -1.596 -5.618 1.00 0.00 O ATOM 94 OD2 ASP A 46 -0.344 -2.376 -4.569 1.00 0.00 O ATOM 0 H ASP A 46 -2.137 -0.544 -0.822 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.736 -1.414 -3.181 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.071 0.159 -3.744 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.853 -0.676 -2.801 1.00 0.00 H new ATOM 99 N ASP A 47 -3.849 -3.608 -2.140 1.00 0.00 N ATOM 100 CA ASP A 47 -4.020 -5.060 -2.050 1.00 0.00 C ATOM 101 C ASP A 47 -3.453 -5.838 -3.250 1.00 0.00 C ATOM 102 O ASP A 47 -3.250 -7.044 -3.144 1.00 0.00 O ATOM 103 CB ASP A 47 -5.514 -5.373 -1.870 1.00 0.00 C ATOM 104 CG ASP A 47 -5.750 -6.802 -1.382 1.00 0.00 C ATOM 105 OD1 ASP A 47 -5.288 -7.101 -0.258 1.00 0.00 O ATOM 106 OD2 ASP A 47 -6.398 -7.567 -2.131 1.00 0.00 O ATOM 0 H ASP A 47 -4.739 -3.111 -2.115 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.442 -5.395 -1.189 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.947 -4.671 -1.157 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.031 -5.225 -2.818 1.00 0.00 H new ATOM 111 N ALA A 48 -3.138 -5.169 -4.369 1.00 0.00 N ATOM 112 CA ALA A 48 -2.430 -5.785 -5.493 1.00 0.00 C ATOM 113 C ALA A 48 -1.033 -6.317 -5.107 1.00 0.00 C ATOM 114 O ALA A 48 -0.529 -7.225 -5.763 1.00 0.00 O ATOM 115 CB ALA A 48 -2.326 -4.771 -6.636 1.00 0.00 C ATOM 0 H ALA A 48 -3.368 -4.186 -4.517 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.006 -6.654 -5.812 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.800 -5.223 -7.477 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.326 -4.474 -6.951 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.778 -3.893 -6.295 1.00 0.00 H new ATOM 121 N THR A 49 -0.409 -5.757 -4.056 1.00 0.00 N ATOM 122 CA THR A 49 0.870 -6.239 -3.494 1.00 0.00 C ATOM 123 C THR A 49 0.915 -6.291 -1.956 1.00 0.00 C ATOM 124 O THR A 49 1.880 -6.827 -1.414 1.00 0.00 O ATOM 125 CB THR A 49 2.079 -5.438 -4.024 1.00 0.00 C ATOM 126 OG1 THR A 49 1.940 -4.063 -3.769 1.00 0.00 O ATOM 127 CG2 THR A 49 2.296 -5.582 -5.531 1.00 0.00 C ATOM 0 H THR A 49 -0.782 -4.945 -3.564 1.00 0.00 H new ATOM 0 HA THR A 49 0.938 -7.269 -3.844 1.00 0.00 H new ATOM 0 HB THR A 49 2.932 -5.859 -3.493 1.00 0.00 H new ATOM 0 HG1 THR A 49 1.114 -3.735 -4.183 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.162 -4.992 -5.832 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.468 -6.630 -5.775 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.413 -5.226 -6.061 1.00 0.00 H new ATOM 135 N LYS A 50 -0.123 -5.802 -1.256 1.00 0.00 N ATOM 136 CA LYS A 50 -0.272 -5.713 0.210 1.00 0.00 C ATOM 137 C LYS A 50 0.669 -4.674 0.821 1.00 0.00 C ATOM 138 O LYS A 50 1.463 -4.944 1.721 1.00 0.00 O ATOM 139 CB LYS A 50 -0.241 -7.074 0.941 1.00 0.00 C ATOM 140 CG LYS A 50 -1.514 -7.908 0.754 1.00 0.00 C ATOM 141 CD LYS A 50 -1.552 -8.598 -0.608 1.00 0.00 C ATOM 142 CE LYS A 50 -2.685 -9.622 -0.630 1.00 0.00 C ATOM 143 NZ LYS A 50 -2.977 -10.078 -1.997 1.00 0.00 N ATOM 0 H LYS A 50 -0.943 -5.430 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.287 -5.352 0.376 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.614 -7.648 0.583 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.085 -6.900 2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.575 -8.658 1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.387 -7.264 0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.699 -7.860 -1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.599 -9.090 -0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.415 -10.477 -0.011 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.582 -9.182 -0.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.835 -10.666 -1.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.126 -9.254 -2.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.177 -10.638 -2.355 1.00 0.00 H new ATOM 157 N THR A 51 0.537 -3.449 0.319 1.00 0.00 N ATOM 158 CA THR A 51 1.292 -2.275 0.753 1.00 0.00 C ATOM 159 C THR A 51 0.382 -1.047 0.809 1.00 0.00 C ATOM 160 O THR A 51 -0.774 -1.081 0.372 1.00 0.00 O ATOM 161 CB THR A 51 2.498 -2.062 -0.185 1.00 0.00 C ATOM 162 OG1 THR A 51 3.358 -1.081 0.352 1.00 0.00 O ATOM 163 CG2 THR A 51 2.085 -1.602 -1.585 1.00 0.00 C ATOM 0 H THR A 51 -0.123 -3.238 -0.429 1.00 0.00 H new ATOM 0 HA THR A 51 1.675 -2.435 1.761 1.00 0.00 H new ATOM 0 HB THR A 51 2.996 -3.028 -0.268 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.122 -0.952 -0.248 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.974 -1.468 -2.201 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.439 -2.353 -2.039 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.548 -0.656 -1.514 1.00 0.00 H new ATOM 171 N TRP A 52 0.918 0.065 1.309 1.00 0.00 N ATOM 172 CA TRP A 52 0.276 1.370 1.223 1.00 0.00 C ATOM 173 C TRP A 52 0.886 2.157 0.031 1.00 0.00 C ATOM 174 O TRP A 52 2.065 2.003 -0.284 1.00 0.00 O ATOM 175 CB TRP A 52 0.381 2.075 2.590 1.00 0.00 C ATOM 176 CG TRP A 52 -0.477 1.466 3.679 1.00 0.00 C ATOM 177 CD1 TRP A 52 -0.083 0.576 4.621 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.883 1.729 3.986 1.00 0.00 C ATOM 179 NE1 TRP A 52 -1.142 0.259 5.456 1.00 0.00 N ATOM 180 CE2 TRP A 52 -2.285 0.953 5.113 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.847 2.593 3.436 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.604 0.976 5.617 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -4.163 2.652 3.940 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.549 1.833 5.019 1.00 0.00 C ATOM 0 H TRP A 52 1.818 0.083 1.789 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.790 1.289 1.012 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.422 2.059 2.914 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.101 3.121 2.467 1.00 0.00 H new ATOM 0 HD1 TRP A 52 0.914 0.171 4.709 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.084 -0.405 6.228 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.572 3.228 2.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.884 0.346 6.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.878 3.329 3.496 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.564 1.862 5.386 1.00 0.00 H new ATOM 195 N THR A 53 0.070 2.998 -0.619 1.00 0.00 N ATOM 196 CA THR A 53 0.399 3.870 -1.764 1.00 0.00 C ATOM 197 C THR A 53 -0.176 5.264 -1.533 1.00 0.00 C ATOM 198 O THR A 53 -1.159 5.409 -0.807 1.00 0.00 O ATOM 199 CB THR A 53 -0.118 3.266 -3.078 1.00 0.00 C ATOM 200 OG1 THR A 53 0.490 3.982 -4.125 1.00 0.00 O ATOM 201 CG2 THR A 53 -1.641 3.333 -3.252 1.00 0.00 C ATOM 0 H THR A 53 -0.907 3.097 -0.342 1.00 0.00 H new ATOM 0 HA THR A 53 1.483 3.951 -1.847 1.00 0.00 H new ATOM 0 HB THR A 53 0.133 2.205 -3.076 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.186 3.625 -4.985 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.918 2.885 -4.206 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.124 2.788 -2.441 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.964 4.374 -3.233 1.00 0.00 H new ATOM 209 N TRP A 54 0.410 6.310 -2.115 1.00 0.00 N ATOM 210 CA TRP A 54 -0.019 7.682 -1.843 1.00 0.00 C ATOM 211 C TRP A 54 -1.135 8.132 -2.795 1.00 0.00 C ATOM 212 O TRP A 54 -1.204 7.721 -3.950 1.00 0.00 O ATOM 213 CB TRP A 54 1.226 8.586 -1.846 1.00 0.00 C ATOM 214 CG TRP A 54 1.044 10.050 -1.595 1.00 0.00 C ATOM 215 CD1 TRP A 54 1.137 11.014 -2.537 1.00 0.00 C ATOM 216 CD2 TRP A 54 0.870 10.744 -0.324 1.00 0.00 C ATOM 217 NE1 TRP A 54 1.072 12.255 -1.934 1.00 0.00 N ATOM 218 CE2 TRP A 54 0.976 12.145 -0.563 1.00 0.00 C ATOM 219 CE3 TRP A 54 0.670 10.332 1.008 1.00 0.00 C ATOM 220 CZ2 TRP A 54 0.980 13.089 0.477 1.00 0.00 C ATOM 221 CZ3 TRP A 54 0.638 11.270 2.050 1.00 0.00 C ATOM 222 CH2 TRP A 54 0.823 12.642 1.799 1.00 0.00 C ATOM 0 H TRP A 54 1.182 6.234 -2.777 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.477 7.752 -0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 54 1.916 8.204 -1.093 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.715 8.474 -2.813 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.245 10.841 -3.598 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.092 13.141 -2.439 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.540 9.283 1.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.102 14.141 0.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.468 10.934 3.062 1.00 0.00 H new ATOM 0 HH2 TRP A 54 0.844 13.346 2.617 1.00 0.00 H new ATOM 233 N THR A 55 -2.041 8.962 -2.275 1.00 0.00 N ATOM 234 CA THR A 55 -3.308 9.392 -2.877 1.00 0.00 C ATOM 235 C THR A 55 -3.344 10.913 -2.898 1.00 0.00 C ATOM 236 O THR A 55 -3.574 11.554 -1.871 1.00 0.00 O ATOM 237 CB THR A 55 -4.501 8.813 -2.097 1.00 0.00 C ATOM 238 OG1 THR A 55 -4.466 7.415 -2.239 1.00 0.00 O ATOM 239 CG2 THR A 55 -5.873 9.280 -2.590 1.00 0.00 C ATOM 0 H THR A 55 -1.900 9.382 -1.356 1.00 0.00 H new ATOM 0 HA THR A 55 -3.381 9.019 -3.898 1.00 0.00 H new ATOM 0 HB THR A 55 -4.395 9.159 -1.069 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.256 7.117 -2.736 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.653 8.822 -1.982 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.939 10.365 -2.508 1.00 0.00 H new ATOM 0 HG23 THR A 55 -6.005 8.986 -3.631 1.00 0.00 H new