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 Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -28:sc= 0.923 USER MOD Single : A 50 LYS NZ :NH3+ 179:sc= 0.66 (180deg=0.659) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0.177 USER MOD Single : A 53 THR OG1 : rot 180:sc=0.000301 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 42 -2.804 11.728 0.971 1.00 0.00 N ATOM 11 CA GLU A 42 -3.207 10.711 1.934 1.00 0.00 C ATOM 12 C GLU A 42 -2.699 9.324 1.505 1.00 0.00 C ATOM 13 O GLU A 42 -2.327 9.117 0.345 1.00 0.00 O ATOM 14 CB GLU A 42 -4.731 10.743 2.164 1.00 0.00 C ATOM 15 CG GLU A 42 -5.584 10.447 0.920 1.00 0.00 C ATOM 16 CD GLU A 42 -6.366 11.673 0.445 1.00 0.00 C ATOM 17 OE1 GLU A 42 -5.734 12.551 -0.183 1.00 0.00 O ATOM 18 OE2 GLU A 42 -7.586 11.713 0.721 1.00 0.00 O ATOM 0 HA GLU A 42 -2.743 10.934 2.895 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.981 10.018 2.938 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.004 11.726 2.548 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.938 10.097 0.115 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.281 9.639 1.144 1.00 0.00 H new ATOM 25 N TRP A 43 -2.728 8.359 2.431 1.00 0.00 N ATOM 26 CA TRP A 43 -2.282 6.988 2.187 1.00 0.00 C ATOM 27 C TRP A 43 -3.485 6.078 1.928 1.00 0.00 C ATOM 28 O TRP A 43 -4.507 6.170 2.606 1.00 0.00 O ATOM 29 CB TRP A 43 -1.426 6.490 3.364 1.00 0.00 C ATOM 30 CG TRP A 43 -0.072 7.131 3.479 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.310 8.070 4.380 1.00 0.00 C ATOM 32 CD2 TRP A 43 1.129 6.791 2.722 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.648 8.379 4.185 1.00 0.00 N ATOM 34 CE2 TRP A 43 2.209 7.594 3.199 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.423 5.839 1.722 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.512 7.477 2.691 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.731 5.704 1.212 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.771 6.520 1.693 1.00 0.00 C ATOM 0 H TRP A 43 -3.066 8.513 3.381 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.657 6.965 1.295 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.973 6.663 4.291 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.294 5.412 3.268 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.328 8.509 5.132 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.153 9.096 4.705 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.635 5.205 1.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.304 8.112 3.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.935 4.969 0.447 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.769 6.412 1.296 1.00 0.00 H new ATOM 49 N THR A 44 -3.339 5.166 0.963 1.00 0.00 N ATOM 50 CA THR A 44 -4.382 4.244 0.498 1.00 0.00 C ATOM 51 C THR A 44 -3.805 2.829 0.333 1.00 0.00 C ATOM 52 O THR A 44 -2.612 2.652 0.060 1.00 0.00 O ATOM 53 CB THR A 44 -5.032 4.760 -0.806 1.00 0.00 C ATOM 54 OG1 THR A 44 -4.087 5.274 -1.715 1.00 0.00 O ATOM 55 CG2 THR A 44 -6.042 5.884 -0.549 1.00 0.00 C ATOM 0 H THR A 44 -2.458 5.044 0.464 1.00 0.00 H new ATOM 0 HA THR A 44 -5.170 4.195 1.249 1.00 0.00 H new ATOM 0 HB THR A 44 -5.528 3.884 -1.225 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.546 5.586 -2.523 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.470 6.212 -1.496 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.836 5.518 0.101 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.538 6.723 -0.069 1.00 0.00 H new ATOM 63 N TRP A 45 -4.634 1.803 0.567 1.00 0.00 N ATOM 64 CA TRP A 45 -4.180 0.410 0.576 1.00 0.00 C ATOM 65 C TRP A 45 -4.248 -0.203 -0.817 1.00 0.00 C ATOM 66 O TRP A 45 -5.148 0.102 -1.598 1.00 0.00 O ATOM 67 CB TRP A 45 -4.990 -0.422 1.585 1.00 0.00 C ATOM 68 CG TRP A 45 -4.735 -1.899 1.544 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.550 -2.854 1.036 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.568 -2.600 2.042 1.00 0.00 C ATOM 71 NE1 TRP A 45 -4.975 -4.097 1.226 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.776 -3.999 1.902 1.00 0.00 C ATOM 73 CE3 TRP A 45 -2.371 -2.170 2.640 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.862 -4.941 2.392 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -1.431 -3.098 3.108 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.682 -4.479 3.005 1.00 0.00 C ATOM 0 H TRP A 45 -5.630 1.916 0.754 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.136 0.401 0.890 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.771 -0.059 2.589 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -6.051 -0.247 1.407 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.501 -2.673 0.557 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.385 -4.975 0.907 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -2.173 -1.113 2.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -3.059 -5.999 2.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.509 -2.751 3.550 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -0.967 -5.187 3.398 1.00 0.00 H new ATOM 87 N ASP A 46 -3.318 -1.119 -1.093 1.00 0.00 N ATOM 88 CA ASP A 46 -3.117 -1.681 -2.417 1.00 0.00 C ATOM 89 C ASP A 46 -3.016 -3.211 -2.345 1.00 0.00 C ATOM 90 O ASP A 46 -1.925 -3.790 -2.347 1.00 0.00 O ATOM 91 CB ASP A 46 -1.915 -0.952 -3.033 1.00 0.00 C ATOM 92 CG ASP A 46 -1.722 -1.212 -4.528 1.00 0.00 C ATOM 93 OD1 ASP A 46 -2.009 -2.345 -4.977 1.00 0.00 O ATOM 94 OD2 ASP A 46 -1.296 -0.254 -5.209 1.00 0.00 O ATOM 0 H ASP A 46 -2.679 -1.492 -0.391 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.965 -1.520 -3.082 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.034 0.120 -2.875 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.011 -1.254 -2.504 1.00 0.00 H new ATOM 99 N ASP A 47 -4.200 -3.842 -2.302 1.00 0.00 N ATOM 100 CA ASP A 47 -4.447 -5.286 -2.190 1.00 0.00 C ATOM 101 C ASP A 47 -3.718 -6.150 -3.221 1.00 0.00 C ATOM 102 O ASP A 47 -3.383 -7.285 -2.907 1.00 0.00 O ATOM 103 CB ASP A 47 -5.957 -5.580 -2.269 1.00 0.00 C ATOM 104 CG ASP A 47 -6.623 -5.045 -3.542 1.00 0.00 C ATOM 105 OD1 ASP A 47 -6.508 -5.720 -4.589 1.00 0.00 O ATOM 106 OD2 ASP A 47 -7.243 -3.964 -3.445 1.00 0.00 O ATOM 0 H ASP A 47 -5.073 -3.317 -2.348 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.040 -5.562 -1.217 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.112 -6.658 -2.214 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.449 -5.142 -1.401 1.00 0.00 H new ATOM 111 N ALA A 48 -3.443 -5.640 -4.424 1.00 0.00 N ATOM 112 CA ALA A 48 -2.614 -6.338 -5.405 1.00 0.00 C ATOM 113 C ALA A 48 -1.141 -6.456 -4.960 1.00 0.00 C ATOM 114 O ALA A 48 -0.469 -7.409 -5.344 1.00 0.00 O ATOM 115 CB ALA A 48 -2.731 -5.610 -6.747 1.00 0.00 C ATOM 0 H ALA A 48 -3.788 -4.735 -4.743 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.977 -7.361 -5.502 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.118 -6.118 -7.491 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.771 -5.611 -7.072 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.387 -4.582 -6.634 1.00 0.00 H new ATOM 121 N THR A 49 -0.658 -5.536 -4.107 1.00 0.00 N ATOM 122 CA THR A 49 0.764 -5.361 -3.738 1.00 0.00 C ATOM 123 C THR A 49 1.076 -5.617 -2.253 1.00 0.00 C ATOM 124 O THR A 49 2.221 -5.924 -1.935 1.00 0.00 O ATOM 125 CB THR A 49 1.257 -3.950 -4.090 1.00 0.00 C ATOM 126 OG1 THR A 49 0.660 -3.000 -3.231 1.00 0.00 O ATOM 127 CG2 THR A 49 1.029 -3.556 -5.554 1.00 0.00 C ATOM 0 H THR A 49 -1.267 -4.867 -3.636 1.00 0.00 H new ATOM 0 HA THR A 49 1.287 -6.120 -4.320 1.00 0.00 H new ATOM 0 HB THR A 49 2.338 -3.963 -3.947 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.212 -3.332 -2.932 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.404 -2.546 -5.722 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.558 -4.252 -6.205 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.037 -3.589 -5.778 1.00 0.00 H new ATOM 135 N LYS A 50 0.059 -5.572 -1.371 1.00 0.00 N ATOM 136 CA LYS A 50 0.092 -5.831 0.091 1.00 0.00 C ATOM 137 C LYS A 50 0.846 -4.751 0.879 1.00 0.00 C ATOM 138 O LYS A 50 1.423 -5.010 1.932 1.00 0.00 O ATOM 139 CB LYS A 50 0.613 -7.252 0.429 1.00 0.00 C ATOM 140 CG LYS A 50 -0.319 -8.427 0.097 1.00 0.00 C ATOM 141 CD LYS A 50 -0.792 -8.454 -1.354 1.00 0.00 C ATOM 142 CE LYS A 50 -1.595 -9.708 -1.673 1.00 0.00 C ATOM 143 NZ LYS A 50 -1.888 -9.765 -3.113 1.00 0.00 N ATOM 0 H LYS A 50 -0.883 -5.335 -1.681 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.947 -5.782 0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.554 -7.404 -0.100 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.838 -7.287 1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.198 -9.361 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.190 -8.383 0.751 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.403 -7.573 -1.552 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.071 -8.399 -2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.036 -10.594 -1.372 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.525 -9.709 -1.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.422 -10.632 -3.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.453 -8.936 -3.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.997 -9.768 -3.649 1.00 0.00 H new ATOM 157 N THR A 51 0.823 -3.513 0.391 1.00 0.00 N ATOM 158 CA THR A 51 1.438 -2.365 1.057 1.00 0.00 C ATOM 159 C THR A 51 0.654 -1.088 0.728 1.00 0.00 C ATOM 160 O THR A 51 -0.424 -1.149 0.129 1.00 0.00 O ATOM 161 CB THR A 51 2.945 -2.323 0.751 1.00 0.00 C ATOM 162 OG1 THR A 51 3.567 -1.338 1.549 1.00 0.00 O ATOM 163 CG2 THR A 51 3.290 -2.102 -0.722 1.00 0.00 C ATOM 0 H THR A 51 0.370 -3.274 -0.491 1.00 0.00 H new ATOM 0 HA THR A 51 1.378 -2.458 2.141 1.00 0.00 H new ATOM 0 HB THR A 51 3.327 -3.315 0.994 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.527 -1.316 1.352 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.373 -2.087 -0.844 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.869 -2.911 -1.320 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.874 -1.151 -1.054 1.00 0.00 H new ATOM 171 N TRP A 52 1.127 0.062 1.208 1.00 0.00 N ATOM 172 CA TRP A 52 0.413 1.334 1.142 1.00 0.00 C ATOM 173 C TRP A 52 1.020 2.225 0.063 1.00 0.00 C ATOM 174 O TRP A 52 2.223 2.477 0.079 1.00 0.00 O ATOM 175 CB TRP A 52 0.435 2.000 2.525 1.00 0.00 C ATOM 176 CG TRP A 52 -0.341 1.263 3.574 1.00 0.00 C ATOM 177 CD1 TRP A 52 0.170 0.315 4.394 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.735 1.440 3.981 1.00 0.00 C ATOM 179 NE1 TRP A 52 -0.814 -0.132 5.257 1.00 0.00 N ATOM 180 CE2 TRP A 52 -1.997 0.560 5.076 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.787 2.294 3.575 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.242 0.520 5.724 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -4.042 2.266 4.220 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.271 1.378 5.290 1.00 0.00 C ATOM 0 H TRP A 52 2.037 0.135 1.663 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.628 1.164 0.866 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.470 2.095 2.854 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.035 3.010 2.436 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.190 -0.038 4.377 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.683 -0.878 5.940 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.627 2.980 2.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.409 -0.161 6.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.830 2.928 3.892 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.235 1.355 5.777 1.00 0.00 H new ATOM 195 N THR A 53 0.168 2.751 -0.824 1.00 0.00 N ATOM 196 CA THR A 53 0.532 3.787 -1.801 1.00 0.00 C ATOM 197 C THR A 53 -0.069 5.137 -1.386 1.00 0.00 C ATOM 198 O THR A 53 -0.963 5.207 -0.540 1.00 0.00 O ATOM 199 CB THR A 53 0.187 3.361 -3.240 1.00 0.00 C ATOM 200 OG1 THR A 53 0.849 4.239 -4.120 1.00 0.00 O ATOM 201 CG2 THR A 53 -1.302 3.339 -3.601 1.00 0.00 C ATOM 0 H THR A 53 -0.809 2.465 -0.885 1.00 0.00 H new ATOM 0 HA THR A 53 1.614 3.915 -1.802 1.00 0.00 H new ATOM 0 HB THR A 53 0.512 2.324 -3.327 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.647 3.988 -5.046 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.420 3.024 -4.638 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.824 2.640 -2.948 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.722 4.337 -3.475 1.00 0.00 H new ATOM 209 N TRP A 54 0.435 6.219 -1.972 1.00 0.00 N ATOM 210 CA TRP A 54 0.087 7.608 -1.649 1.00 0.00 C ATOM 211 C TRP A 54 -0.712 8.180 -2.817 1.00 0.00 C ATOM 212 O TRP A 54 -0.376 7.928 -3.974 1.00 0.00 O ATOM 213 CB TRP A 54 1.370 8.406 -1.380 1.00 0.00 C ATOM 214 CG TRP A 54 1.230 9.894 -1.251 1.00 0.00 C ATOM 215 CD1 TRP A 54 1.391 10.781 -2.258 1.00 0.00 C ATOM 216 CD2 TRP A 54 0.985 10.693 -0.054 1.00 0.00 C ATOM 217 NE1 TRP A 54 1.302 12.066 -1.758 1.00 0.00 N ATOM 218 CE2 TRP A 54 1.148 12.068 -0.391 1.00 0.00 C ATOM 219 CE3 TRP A 54 0.661 10.403 1.286 1.00 0.00 C ATOM 220 CZ2 TRP A 54 1.138 13.090 0.572 1.00 0.00 C ATOM 221 CZ3 TRP A 54 0.588 11.422 2.248 1.00 0.00 C ATOM 222 CH2 TRP A 54 0.872 12.757 1.910 1.00 0.00 C ATOM 0 H TRP A 54 1.128 6.154 -2.718 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.524 7.665 -0.748 1.00 0.00 H new ATOM 0 HB2 TRP A 54 1.819 8.027 -0.462 1.00 0.00 H new ATOM 0 HB3 TRP A 54 2.073 8.200 -2.187 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.563 10.525 -3.293 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.345 12.909 -2.331 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.466 9.381 1.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.331 14.114 0.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.310 11.177 3.262 1.00 0.00 H new ATOM 0 HH2 TRP A 54 0.885 13.521 2.674 1.00 0.00 H new ATOM 233 N THR A 55 -1.775 8.932 -2.522 1.00 0.00 N ATOM 234 CA THR A 55 -2.611 9.596 -3.535 1.00 0.00 C ATOM 235 C THR A 55 -2.738 11.084 -3.220 1.00 0.00 C ATOM 236 O THR A 55 -2.722 11.512 -2.062 1.00 0.00 O ATOM 237 CB THR A 55 -3.948 8.861 -3.713 1.00 0.00 C ATOM 238 OG1 THR A 55 -4.674 9.438 -4.775 1.00 0.00 O ATOM 239 CG2 THR A 55 -4.827 8.844 -2.462 1.00 0.00 C ATOM 0 H THR A 55 -2.086 9.101 -1.565 1.00 0.00 H new ATOM 0 HA THR A 55 -2.128 9.539 -4.511 1.00 0.00 H new ATOM 0 HB THR A 55 -3.689 7.824 -3.927 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.525 8.964 -4.885 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.751 8.306 -2.674 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.295 8.347 -1.651 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.062 9.867 -2.169 1.00 0.00 H new