USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 128 SER OG : rot -25:sc= 0.521 USER MOD Set 1.2: A 131 THR OG1 : rot -170:sc= 0.457 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ -151:sc= 0.0213 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 0.736 2.336 7.704 1.00 0.00 N ATOM 8 CA SER A 128 1.653 1.174 7.515 1.00 0.00 C ATOM 9 C SER A 128 1.549 0.563 6.073 1.00 0.00 C ATOM 10 O SER A 128 1.105 1.240 5.140 1.00 0.00 O ATOM 11 CB SER A 128 1.372 0.185 8.682 1.00 0.00 C ATOM 12 OG SER A 128 0.081 -0.411 8.580 1.00 0.00 O ATOM 0 HA SER A 128 2.700 1.474 7.566 1.00 0.00 H new ATOM 0 HB2 SER A 128 2.132 -0.596 8.686 1.00 0.00 H new ATOM 0 HB3 SER A 128 1.453 0.713 9.632 1.00 0.00 H new ATOM 0 HG SER A 128 -0.511 0.177 8.065 1.00 0.00 H new ATOM 18 N CYS A 129 1.993 -0.695 5.869 1.00 0.00 N ATOM 19 CA CYS A 129 1.985 -1.358 4.531 1.00 0.00 C ATOM 20 C CYS A 129 0.580 -1.593 3.887 1.00 0.00 C ATOM 21 O CYS A 129 0.468 -1.442 2.667 1.00 0.00 O ATOM 22 CB CYS A 129 2.768 -2.680 4.628 1.00 0.00 C ATOM 23 SG CYS A 129 3.080 -3.298 2.964 1.00 0.00 S ATOM 0 H CYS A 129 2.366 -1.283 6.615 1.00 0.00 H new ATOM 0 HA CYS A 129 2.464 -0.655 3.850 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.710 -2.523 5.154 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.201 -3.413 5.202 1.00 0.00 H new ATOM 28 N ALA A 130 -0.460 -1.951 4.668 1.00 0.00 N ATOM 29 CA ALA A 130 -1.855 -2.058 4.169 1.00 0.00 C ATOM 30 C ALA A 130 -2.780 -1.394 5.221 1.00 0.00 C ATOM 31 O ALA A 130 -3.063 -1.976 6.274 1.00 0.00 O ATOM 32 CB ALA A 130 -2.226 -3.530 3.912 1.00 0.00 C ATOM 0 H ALA A 130 -0.362 -2.174 5.658 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.969 -1.545 3.214 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.251 -3.588 3.547 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.551 -3.951 3.167 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.139 -4.095 4.840 1.00 0.00 H new ATOM 38 N THR A 131 -3.226 -0.158 4.927 1.00 0.00 N ATOM 39 CA THR A 131 -4.094 0.641 5.839 1.00 0.00 C ATOM 40 C THR A 131 -5.228 1.273 4.971 1.00 0.00 C ATOM 41 O THR A 131 -6.368 0.805 5.047 1.00 0.00 O ATOM 42 CB THR A 131 -3.225 1.647 6.664 1.00 0.00 C ATOM 43 OG1 THR A 131 -2.251 0.939 7.424 1.00 0.00 O ATOM 44 CG2 THR A 131 -4.034 2.493 7.663 1.00 0.00 C ATOM 0 H THR A 131 -3.001 0.321 4.055 1.00 0.00 H new ATOM 0 HA THR A 131 -4.583 0.033 6.600 1.00 0.00 H new ATOM 0 HB THR A 131 -2.778 2.312 5.925 1.00 0.00 H new ATOM 0 HG1 THR A 131 -1.818 1.553 8.054 1.00 0.00 H new ATOM 0 HG21 THR A 131 -3.363 3.166 8.197 1.00 0.00 H new ATOM 0 HG22 THR A 131 -4.780 3.077 7.125 1.00 0.00 H new ATOM 0 HG23 THR A 131 -4.532 1.836 8.376 1.00 0.00 H new ATOM 52 N THR A 132 -4.924 2.314 4.168 1.00 0.00 N ATOM 53 CA THR A 132 -5.897 2.968 3.248 1.00 0.00 C ATOM 54 C THR A 132 -5.193 2.952 1.865 1.00 0.00 C ATOM 55 O THR A 132 -4.169 3.620 1.689 1.00 0.00 O ATOM 56 CB THR A 132 -6.258 4.402 3.741 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.785 4.342 5.064 1.00 0.00 O ATOM 58 CG2 THR A 132 -7.311 5.107 2.868 1.00 0.00 C ATOM 0 H THR A 132 -3.994 2.731 4.134 1.00 0.00 H new ATOM 0 HA THR A 132 -6.856 2.452 3.201 1.00 0.00 H new ATOM 0 HB THR A 132 -5.330 4.971 3.691 1.00 0.00 H new ATOM 0 HG1 THR A 132 -7.008 5.246 5.369 1.00 0.00 H new ATOM 0 HG21 THR A 132 -7.512 6.100 3.271 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.936 5.199 1.849 1.00 0.00 H new ATOM 0 HG23 THR A 132 -8.231 4.523 2.865 1.00 0.00 H new ATOM 66 N VAL A 133 -5.757 2.190 0.901 1.00 0.00 N ATOM 67 CA VAL A 133 -5.108 1.882 -0.410 1.00 0.00 C ATOM 68 C VAL A 133 -4.821 3.155 -1.280 1.00 0.00 C ATOM 69 O VAL A 133 -5.687 3.690 -1.976 1.00 0.00 O ATOM 70 CB VAL A 133 -5.931 0.758 -1.136 1.00 0.00 C ATOM 71 CG1 VAL A 133 -7.375 1.115 -1.568 1.00 0.00 C ATOM 72 CG2 VAL A 133 -5.161 0.152 -2.331 1.00 0.00 C ATOM 0 H VAL A 133 -6.679 1.766 1.003 1.00 0.00 H new ATOM 0 HA VAL A 133 -4.107 1.492 -0.229 1.00 0.00 H new ATOM 0 HB VAL A 133 -6.051 0.017 -0.346 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -7.832 0.254 -2.057 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -7.961 1.387 -0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -7.350 1.955 -2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -5.769 -0.620 -2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -4.942 0.935 -3.058 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -4.228 -0.286 -1.978 1.00 0.00 H new ATOM 82 N ASP A 134 -3.561 3.609 -1.186 1.00 0.00 N ATOM 83 CA ASP A 134 -3.032 4.818 -1.864 1.00 0.00 C ATOM 84 C ASP A 134 -1.488 4.640 -1.840 1.00 0.00 C ATOM 85 O ASP A 134 -0.886 4.485 -0.769 1.00 0.00 O ATOM 86 CB ASP A 134 -3.412 6.152 -1.155 1.00 0.00 C ATOM 87 CG ASP A 134 -4.880 6.584 -1.253 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.666 6.524 -0.308 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.208 7.030 -2.507 1.00 0.00 O ATOM 0 H ASP A 134 -2.856 3.136 -0.621 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.456 4.897 -2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.152 6.064 -0.100 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.794 6.948 -1.571 1.00 0.00 H new ATOM 95 N ALA A 135 -0.845 4.684 -3.022 1.00 0.00 N ATOM 96 CA ALA A 135 0.626 4.463 -3.154 1.00 0.00 C ATOM 97 C ALA A 135 1.563 5.456 -2.393 1.00 0.00 C ATOM 98 O ALA A 135 2.599 5.018 -1.884 1.00 0.00 O ATOM 99 CB ALA A 135 0.972 4.455 -4.656 1.00 0.00 C ATOM 0 H ALA A 135 -1.314 4.871 -3.908 1.00 0.00 H new ATOM 0 HA ALA A 135 0.823 3.509 -2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 135 2.043 4.295 -4.782 1.00 0.00 H new ATOM 0 HB2 ALA A 135 0.425 3.653 -5.151 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.694 5.411 -5.099 1.00 0.00 H new ATOM 105 N LYS A 136 1.214 6.757 -2.303 1.00 0.00 N ATOM 106 CA LYS A 136 1.953 7.749 -1.467 1.00 0.00 C ATOM 107 C LYS A 136 1.726 7.603 0.078 1.00 0.00 C ATOM 108 O LYS A 136 2.657 7.869 0.843 1.00 0.00 O ATOM 109 CB LYS A 136 1.665 9.196 -1.968 1.00 0.00 C ATOM 110 CG LYS A 136 0.271 9.842 -1.751 1.00 0.00 C ATOM 111 CD LYS A 136 -0.861 9.321 -2.661 1.00 0.00 C ATOM 112 CE LYS A 136 -2.188 10.070 -2.444 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.240 9.575 -3.349 1.00 0.00 N ATOM 0 H LYS A 136 0.418 7.155 -2.801 1.00 0.00 H new ATOM 0 HA LYS A 136 3.012 7.529 -1.600 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.399 9.851 -1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.863 9.211 -3.040 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.023 9.686 -0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.363 10.918 -1.898 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.559 9.420 -3.704 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.013 8.258 -2.473 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.510 9.950 -1.410 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.036 11.137 -2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.913 10.342 -3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.809 9.250 -4.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.742 8.784 -2.898 1.00 0.00 H new ATOM 126 N PHE A 137 0.523 7.184 0.532 1.00 0.00 N ATOM 127 CA PHE A 137 0.212 6.944 1.971 1.00 0.00 C ATOM 128 C PHE A 137 0.989 5.721 2.563 1.00 0.00 C ATOM 129 O PHE A 137 1.697 5.881 3.561 1.00 0.00 O ATOM 130 CB PHE A 137 -1.335 6.799 2.085 1.00 0.00 C ATOM 131 CG PHE A 137 -1.898 6.739 3.517 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.972 7.900 4.296 1.00 0.00 C ATOM 133 CD2 PHE A 137 -2.375 5.532 4.040 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.511 7.851 5.580 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.920 5.489 5.320 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.987 6.646 6.090 1.00 0.00 C ATOM 0 H PHE A 137 -0.267 7.000 -0.087 1.00 0.00 H new ATOM 0 HA PHE A 137 0.551 7.785 2.576 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.799 7.638 1.567 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.636 5.894 1.558 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.610 8.837 3.900 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -2.320 4.630 3.448 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.560 8.748 6.180 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -3.292 4.556 5.716 1.00 0.00 H new ATOM 0 HZ PHE A 137 -3.408 6.609 7.084 1.00 0.00 H new ATOM 146 N ARG A 138 0.855 4.529 1.949 1.00 0.00 N ATOM 147 CA ARG A 138 1.577 3.302 2.376 1.00 0.00 C ATOM 148 C ARG A 138 3.022 3.256 1.762 1.00 0.00 C ATOM 149 O ARG A 138 3.182 3.702 0.618 1.00 0.00 O ATOM 150 CB ARG A 138 0.806 2.043 1.902 1.00 0.00 C ATOM 151 CG ARG A 138 -0.615 1.841 2.497 1.00 0.00 C ATOM 152 CD ARG A 138 -1.706 1.522 1.462 1.00 0.00 C ATOM 153 NE ARG A 138 -1.571 0.185 0.830 1.00 0.00 N ATOM 154 CZ ARG A 138 -1.276 -0.045 -0.464 1.00 0.00 C ATOM 155 NH1 ARG A 138 -1.056 0.912 -1.364 1.00 0.00 N ATOM 156 NH2 ARG A 138 -1.197 -1.299 -0.865 1.00 0.00 N ATOM 0 H ARG A 138 0.246 4.384 1.144 1.00 0.00 H new ATOM 0 HA ARG A 138 1.647 3.319 3.464 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.720 2.083 0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.405 1.165 2.142 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.577 1.031 3.226 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.899 2.744 3.038 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -2.681 1.586 1.946 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.686 2.284 0.683 1.00 0.00 H new ATOM 0 HE ARG A 138 -1.714 -0.629 1.427 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -1.106 1.893 -1.088 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -0.837 0.664 -2.329 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -1.357 -2.057 -0.202 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -0.976 -1.510 -1.838 1.00 0.00 H new ATOM 169 N PRO A 139 4.082 2.693 2.420 1.00 0.00 N ATOM 170 CA PRO A 139 5.446 2.577 1.833 1.00 0.00 C ATOM 171 C PRO A 139 5.502 1.750 0.513 1.00 0.00 C ATOM 172 O PRO A 139 5.059 0.595 0.468 1.00 0.00 O ATOM 173 CB PRO A 139 6.260 1.928 2.969 1.00 0.00 C ATOM 174 CG PRO A 139 5.513 2.280 4.254 1.00 0.00 C ATOM 175 CD PRO A 139 4.045 2.270 3.832 1.00 0.00 C ATOM 0 HA PRO A 139 5.835 3.545 1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.328 0.848 2.837 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.280 2.311 2.990 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.708 1.553 5.043 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.813 3.255 4.638 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.604 1.279 3.941 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.450 2.952 4.439 1.00 0.00 H new ATOM 183 N ASN A 140 6.033 2.372 -0.557 1.00 0.00 N ATOM 184 CA ASN A 140 6.032 1.782 -1.923 1.00 0.00 C ATOM 185 C ASN A 140 7.037 0.594 -2.022 1.00 0.00 C ATOM 186 O ASN A 140 8.248 0.757 -1.837 1.00 0.00 O ATOM 187 CB ASN A 140 6.338 2.918 -2.940 1.00 0.00 C ATOM 188 CG ASN A 140 6.102 2.545 -4.417 1.00 0.00 C ATOM 189 OD1 ASN A 140 7.002 2.064 -5.106 1.00 0.00 O ATOM 190 ND2 ASN A 140 4.897 2.753 -4.930 1.00 0.00 N ATOM 0 H ASN A 140 6.473 3.291 -0.507 1.00 0.00 H new ATOM 0 HA ASN A 140 5.055 1.358 -2.156 1.00 0.00 H new ATOM 0 HB2 ASN A 140 5.720 3.782 -2.695 1.00 0.00 H new ATOM 0 HB3 ASN A 140 7.377 3.225 -2.819 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.709 2.514 -5.904 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.158 3.152 -4.351 1.00 0.00 H new ATOM 197 N GLY A 141 6.483 -0.598 -2.297 1.00 0.00 N ATOM 198 CA GLY A 141 7.248 -1.867 -2.325 1.00 0.00 C ATOM 199 C GLY A 141 7.470 -2.498 -0.928 1.00 0.00 C ATOM 200 O GLY A 141 8.616 -2.800 -0.582 1.00 0.00 O ATOM 0 H GLY A 141 5.492 -0.715 -2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 141 6.722 -2.583 -2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.218 -1.685 -2.789 1.00 0.00 H new ATOM 204 N CYS A 142 6.383 -2.718 -0.160 1.00 0.00 N ATOM 205 CA CYS A 142 6.442 -3.330 1.192 1.00 0.00 C ATOM 206 C CYS A 142 5.616 -4.647 1.258 1.00 0.00 C ATOM 207 O CYS A 142 4.610 -4.817 0.557 1.00 0.00 O ATOM 208 CB CYS A 142 5.916 -2.292 2.204 1.00 0.00 C ATOM 209 SG CYS A 142 4.161 -1.951 1.955 1.00 0.00 S ATOM 0 H CYS A 142 5.437 -2.478 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 142 7.471 -3.599 1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 142 6.076 -2.658 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 142 6.484 -1.367 2.106 1.00 0.00 H new ATOM 214 N THR A 143 6.038 -5.563 2.151 1.00 0.00 N ATOM 215 CA THR A 143 5.343 -6.861 2.380 1.00 0.00 C ATOM 216 C THR A 143 4.380 -6.679 3.592 1.00 0.00 C ATOM 217 O THR A 143 4.826 -6.478 4.728 1.00 0.00 O ATOM 218 CB THR A 143 6.395 -7.991 2.603 1.00 0.00 C ATOM 219 OG1 THR A 143 7.268 -8.071 1.479 1.00 0.00 O ATOM 220 CG2 THR A 143 5.778 -9.391 2.782 1.00 0.00 C ATOM 0 H THR A 143 6.864 -5.433 2.735 1.00 0.00 H new ATOM 0 HA THR A 143 4.752 -7.159 1.514 1.00 0.00 H new ATOM 0 HB THR A 143 6.916 -7.720 3.521 1.00 0.00 H new ATOM 0 HG1 THR A 143 7.927 -8.781 1.626 1.00 0.00 H new ATOM 0 HG21 THR A 143 6.572 -10.122 2.932 1.00 0.00 H new ATOM 0 HG22 THR A 143 5.118 -9.389 3.649 1.00 0.00 H new ATOM 0 HG23 THR A 143 5.207 -9.653 1.892 1.00 0.00 H new ATOM 228 N ASP A 144 3.062 -6.770 3.331 1.00 0.00 N ATOM 229 CA ASP A 144 2.013 -6.643 4.380 1.00 0.00 C ATOM 230 C ASP A 144 1.721 -8.026 5.014 1.00 0.00 C ATOM 231 O ASP A 144 1.385 -9.023 4.373 1.00 0.00 O ATOM 232 CB ASP A 144 0.730 -5.963 3.820 1.00 0.00 C ATOM 233 CG ASP A 144 -0.001 -6.648 2.649 1.00 0.00 C ATOM 234 OD1 ASP A 144 0.314 -6.493 1.470 1.00 0.00 O ATOM 235 OD2 ASP A 144 -1.036 -7.440 3.075 1.00 0.00 O ATOM 236 OXT ASP A 144 1.881 -8.012 6.377 1.00 0.00 O ATOM 0 H ASP A 144 2.688 -6.932 2.396 1.00 0.00 H new ATOM 0 HA ASP A 144 2.385 -5.990 5.170 1.00 0.00 H new ATOM 0 HB2 ASP A 144 0.021 -5.860 4.642 1.00 0.00 H new ATOM 0 HB3 ASP A 144 0.998 -4.955 3.502 1.00 0.00 H new