USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 78 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.155 F(o=-1.2,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.307 2.747 1.052 1.00 0.00 N ATOM 21 CA CYS A 3 -1.832 2.753 2.471 1.00 0.00 C ATOM 22 C CYS A 3 -3.005 2.518 3.430 1.00 0.00 C ATOM 23 O CYS A 3 -2.853 1.902 4.468 1.00 0.00 O ATOM 24 CB CYS A 3 -1.184 4.109 2.755 1.00 0.00 C ATOM 25 SG CYS A 3 0.290 4.554 1.806 1.00 0.00 S ATOM 0 HA CYS A 3 -1.108 1.952 2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.935 4.881 2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.924 4.141 3.813 1.00 0.00 H new ATOM 30 N SER A 4 -4.142 3.028 3.031 1.00 0.00 N ATOM 31 CA SER A 4 -5.388 2.900 3.829 1.00 0.00 C ATOM 32 C SER A 4 -6.164 1.629 3.458 1.00 0.00 C ATOM 33 O SER A 4 -7.015 1.200 4.214 1.00 0.00 O ATOM 34 CB SER A 4 -6.235 4.139 3.560 1.00 0.00 C ATOM 35 OG SER A 4 -5.427 5.220 4.004 1.00 0.00 O ATOM 0 H SER A 4 -4.256 3.543 2.158 1.00 0.00 H new ATOM 0 HA SER A 4 -5.142 2.822 4.888 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.478 4.233 2.502 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.180 4.100 4.102 1.00 0.00 H new ATOM 0 HG SER A 4 -5.904 6.064 3.863 1.00 0.00 H new ATOM 41 N TYR A 5 -5.853 1.063 2.315 1.00 0.00 N ATOM 42 CA TYR A 5 -6.555 -0.178 1.867 1.00 0.00 C ATOM 43 C TYR A 5 -5.717 -1.375 2.365 1.00 0.00 C ATOM 44 O TYR A 5 -4.652 -1.608 1.830 1.00 0.00 O ATOM 45 CB TYR A 5 -6.644 -0.183 0.321 1.00 0.00 C ATOM 46 CG TYR A 5 -7.552 -1.333 -0.156 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.848 -1.451 0.318 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.097 -2.264 -1.067 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.665 -2.474 -0.111 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.914 -3.287 -1.495 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.203 -3.399 -1.021 1.00 0.00 C ATOM 52 OH TYR A 5 -10.021 -4.424 -1.450 1.00 0.00 O ATOM 0 H TYR A 5 -5.141 1.410 1.673 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.568 -0.233 2.266 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.037 0.771 -0.031 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.648 -0.295 -0.108 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.223 -0.733 1.032 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.089 -2.190 -1.449 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.673 -2.551 0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.541 -4.007 -2.208 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.535 -4.983 -2.092 1.00 0.00 H new ATOM 62 N PRO A 6 -6.197 -2.102 3.354 1.00 0.00 N ATOM 63 CA PRO A 6 -5.355 -3.066 4.124 1.00 0.00 C ATOM 64 C PRO A 6 -4.517 -4.035 3.258 1.00 0.00 C ATOM 65 O PRO A 6 -3.329 -4.141 3.494 1.00 0.00 O ATOM 66 CB PRO A 6 -6.324 -3.822 5.048 1.00 0.00 C ATOM 67 CG PRO A 6 -7.721 -3.207 4.861 1.00 0.00 C ATOM 68 CD PRO A 6 -7.614 -2.073 3.830 1.00 0.00 C ATOM 0 HA PRO A 6 -4.595 -2.515 4.677 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.337 -4.884 4.802 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.005 -3.739 6.087 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.427 -3.964 4.521 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.097 -2.824 5.809 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.309 -2.226 3.004 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.858 -1.110 4.278 1.00 0.00 H new ATOM 76 N PRO A 7 -5.109 -4.714 2.294 1.00 0.00 N ATOM 77 CA PRO A 7 -4.361 -5.698 1.460 1.00 0.00 C ATOM 78 C PRO A 7 -3.324 -4.999 0.571 1.00 0.00 C ATOM 79 O PRO A 7 -2.276 -5.562 0.315 1.00 0.00 O ATOM 80 CB PRO A 7 -5.412 -6.440 0.659 1.00 0.00 C ATOM 81 CG PRO A 7 -6.701 -5.637 0.750 1.00 0.00 C ATOM 82 CD PRO A 7 -6.546 -4.620 1.892 1.00 0.00 C ATOM 0 HA PRO A 7 -3.784 -6.393 2.070 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.099 -6.547 -0.379 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.557 -7.446 1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.899 -5.125 -0.192 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.548 -6.296 0.939 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.799 -3.613 1.562 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.207 -4.858 2.726 1.00 0.00 H new ATOM 90 N CYS A 8 -3.628 -3.801 0.123 1.00 0.00 N ATOM 91 CA CYS A 8 -2.637 -3.090 -0.745 1.00 0.00 C ATOM 92 C CYS A 8 -1.535 -2.523 0.158 1.00 0.00 C ATOM 93 O CYS A 8 -0.404 -2.373 -0.260 1.00 0.00 O ATOM 94 CB CYS A 8 -3.304 -1.940 -1.506 1.00 0.00 C ATOM 95 SG CYS A 8 -2.250 -1.117 -2.727 1.00 0.00 S ATOM 0 H CYS A 8 -4.494 -3.298 0.315 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.227 -3.790 -1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.189 -2.325 -2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.647 -1.198 -0.785 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.920 -0.166 -3.307 1.00 0.00 H new ATOM 100 N PHE A 9 -1.908 -2.226 1.380 1.00 0.00 N ATOM 101 CA PHE A 9 -0.930 -1.672 2.361 1.00 0.00 C ATOM 102 C PHE A 9 -0.012 -2.818 2.806 1.00 0.00 C ATOM 103 O PHE A 9 1.119 -2.594 3.191 1.00 0.00 O ATOM 104 CB PHE A 9 -1.685 -1.091 3.580 1.00 0.00 C ATOM 105 CG PHE A 9 -0.674 -0.523 4.602 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.381 0.277 4.192 1.00 0.00 C ATOM 107 CD2 PHE A 9 -0.801 -0.812 5.950 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.283 0.770 5.106 1.00 0.00 C ATOM 109 CE2 PHE A 9 0.108 -0.313 6.865 1.00 0.00 C ATOM 110 CZ PHE A 9 1.152 0.480 6.439 1.00 0.00 C ATOM 0 H PHE A 9 -2.855 -2.346 1.739 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.343 -0.873 1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.368 -0.306 3.256 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.291 -1.867 4.047 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.496 0.516 3.145 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.617 -1.432 6.290 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.101 1.390 4.771 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.000 -0.545 7.914 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.863 0.871 7.152 1.00 0.00 H new ATOM 120 N ALA A 10 -0.541 -4.016 2.736 1.00 0.00 N ATOM 121 CA ALA A 10 0.243 -5.223 3.135 1.00 0.00 C ATOM 122 C ALA A 10 1.378 -5.448 2.119 1.00 0.00 C ATOM 123 O ALA A 10 2.281 -6.226 2.361 1.00 0.00 O ATOM 124 CB ALA A 10 -0.695 -6.436 3.162 1.00 0.00 C ATOM 0 H ALA A 10 -1.490 -4.209 2.417 1.00 0.00 H new ATOM 0 HA ALA A 10 0.678 -5.083 4.125 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.133 -7.324 3.452 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.495 -6.261 3.882 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.124 -6.586 2.171 1.00 0.00 H new ATOM 130 N THR A 11 1.286 -4.747 1.014 1.00 0.00 N ATOM 131 CA THR A 11 2.311 -4.851 -0.067 1.00 0.00 C ATOM 132 C THR A 11 3.396 -3.810 0.241 1.00 0.00 C ATOM 133 O THR A 11 4.552 -4.010 -0.077 1.00 0.00 O ATOM 134 CB THR A 11 1.646 -4.548 -1.426 1.00 0.00 C ATOM 135 OG1 THR A 11 0.588 -5.492 -1.529 1.00 0.00 O ATOM 136 CG2 THR A 11 2.580 -4.904 -2.597 1.00 0.00 C ATOM 0 H THR A 11 0.527 -4.095 0.814 1.00 0.00 H new ATOM 0 HA THR A 11 2.745 -5.850 -0.113 1.00 0.00 H new ATOM 0 HB THR A 11 1.363 -3.496 -1.472 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.112 -5.359 -2.376 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.083 -4.679 -3.540 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.497 -4.319 -2.522 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.823 -5.966 -2.559 1.00 0.00 H new ATOM 144 N ASN A 12 2.976 -2.728 0.857 1.00 0.00 N ATOM 145 CA ASN A 12 3.914 -1.627 1.228 1.00 0.00 C ATOM 146 C ASN A 12 3.605 -1.158 2.674 1.00 0.00 C ATOM 147 O ASN A 12 3.149 -0.051 2.895 1.00 0.00 O ATOM 148 CB ASN A 12 3.722 -0.491 0.206 1.00 0.00 C ATOM 149 CG ASN A 12 4.698 0.656 0.512 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.256 1.726 1.114 1.00 0.00 O flip ATOM 151 ND2 ASN A 12 5.872 0.586 0.206 1.00 0.00 N flip ATOM 0 H ASN A 12 2.005 -2.563 1.121 1.00 0.00 H new ATOM 0 HA ASN A 12 4.953 -1.957 1.206 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.892 -0.865 -0.804 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.695 -0.126 0.242 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.228 -0.246 -0.265 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.502 1.359 0.420 1.00 0.00 H new ATOM 158 N PRO A 13 3.870 -2.018 3.638 1.00 0.00 N ATOM 159 CA PRO A 13 3.615 -1.713 5.078 1.00 0.00 C ATOM 160 C PRO A 13 4.519 -0.558 5.550 1.00 0.00 C ATOM 161 O PRO A 13 4.399 -0.084 6.663 1.00 0.00 O ATOM 162 CB PRO A 13 3.889 -3.011 5.838 1.00 0.00 C ATOM 163 CG PRO A 13 4.453 -4.027 4.830 1.00 0.00 C ATOM 164 CD PRO A 13 4.452 -3.380 3.438 1.00 0.00 C ATOM 0 HA PRO A 13 2.592 -1.381 5.253 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.599 -2.839 6.647 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.974 -3.390 6.293 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.465 -4.319 5.112 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.848 -4.934 4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.461 -3.321 3.031 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.858 -3.962 2.734 1.00 0.00 H new ATOM 172 N ASP A 14 5.394 -0.156 4.663 1.00 0.00 N ATOM 173 CA ASP A 14 6.360 0.946 4.926 1.00 0.00 C ATOM 174 C ASP A 14 5.846 2.289 4.384 1.00 0.00 C ATOM 175 O ASP A 14 6.638 3.187 4.168 1.00 0.00 O ATOM 176 CB ASP A 14 7.692 0.553 4.261 1.00 0.00 C ATOM 177 CG ASP A 14 8.171 -0.786 4.851 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.717 -1.799 4.337 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.957 -0.723 5.782 1.00 0.00 O ATOM 0 H ASP A 14 5.478 -0.565 3.732 1.00 0.00 H new ATOM 0 HA ASP A 14 6.492 1.082 5.999 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.562 0.464 3.182 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.440 1.328 4.430 1.00 0.00 H new ATOM 184 N CYS A 15 4.551 2.397 4.177 1.00 0.00 N ATOM 185 CA CYS A 15 3.974 3.686 3.650 1.00 0.00 C ATOM 186 C CYS A 15 4.497 4.915 4.417 1.00 0.00 C ATOM 187 O CYS A 15 4.590 4.921 5.630 1.00 0.00 O ATOM 188 CB CYS A 15 2.450 3.672 3.773 1.00 0.00 C ATOM 189 SG CYS A 15 1.570 5.162 3.243 1.00 0.00 S ATOM 0 H CYS A 15 3.871 1.656 4.348 1.00 0.00 H new ATOM 0 HA CYS A 15 4.282 3.761 2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.071 2.830 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.196 3.481 4.816 1.00 0.00 H new