USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ -113:sc= 0.0864 (180deg=0) USER MOD Single : A 6 SER OG : rot 23:sc= 0.327 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.590 5.508 -0.033 1.00 0.00 N ATOM 2 CA ALA A 1 3.832 5.138 1.190 1.00 0.00 C ATOM 3 C ALA A 1 3.023 3.864 0.968 1.00 0.00 C ATOM 4 O ALA A 1 3.206 3.167 -0.029 1.00 0.00 O ATOM 5 CB ALA A 1 2.916 6.279 1.608 1.00 0.00 C ATOM 0 H1 ALA A 1 5.609 5.407 0.146 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.312 4.882 -0.816 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.380 6.494 -0.287 1.00 0.00 H new ATOM 0 HA ALA A 1 4.549 4.949 1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.367 5.994 2.505 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.513 7.168 1.814 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.212 6.493 0.804 1.00 0.00 H new ATOM 13 N CYS A 2 2.128 3.566 1.904 1.00 0.00 N ATOM 14 CA CYS A 2 1.292 2.386 1.819 1.00 0.00 C ATOM 15 C CYS A 2 0.030 2.661 1.007 1.00 0.00 C ATOM 16 O CYS A 2 -0.311 3.813 0.741 1.00 0.00 O ATOM 17 CB CYS A 2 0.929 1.928 3.228 1.00 0.00 C ATOM 18 SG CYS A 2 1.455 0.229 3.624 1.00 0.00 S ATOM 0 H CYS A 2 1.966 4.135 2.735 1.00 0.00 H new ATOM 0 HA CYS A 2 1.846 1.598 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.380 2.612 3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.151 2.000 3.354 1.00 0.00 H new ATOM 23 N LEU A 3 -0.659 1.593 0.615 1.00 0.00 N ATOM 24 CA LEU A 3 -1.884 1.718 -0.169 1.00 0.00 C ATOM 25 C LEU A 3 -2.882 0.620 0.195 1.00 0.00 C ATOM 26 O LEU A 3 -2.492 -0.506 0.502 1.00 0.00 O ATOM 27 CB LEU A 3 -1.565 1.656 -1.664 1.00 0.00 C ATOM 28 CG LEU A 3 -0.278 2.368 -2.083 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.129 1.954 -3.488 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.454 3.877 -1.999 1.00 0.00 C ATOM 0 H LEU A 3 -0.390 0.632 0.827 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.335 2.683 0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.496 0.610 -1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.398 2.091 -2.216 1.00 0.00 H new ATOM 0 HG LEU A 3 0.517 2.075 -1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.047 2.471 -3.768 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.296 0.877 -3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.664 2.216 -4.189 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.471 4.369 -2.300 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.262 4.187 -2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.697 4.158 -0.974 1.00 0.00 H new ATOM 42 N PRO A 4 -4.190 0.931 0.160 1.00 0.00 N ATOM 43 CA PRO A 4 -5.240 -0.041 0.484 1.00 0.00 C ATOM 44 C PRO A 4 -5.134 -1.301 -0.365 1.00 0.00 C ATOM 45 O PRO A 4 -4.912 -2.396 0.150 1.00 0.00 O ATOM 46 CB PRO A 4 -6.535 0.708 0.159 1.00 0.00 C ATOM 47 CG PRO A 4 -6.176 2.150 0.252 1.00 0.00 C ATOM 48 CD PRO A 4 -4.748 2.247 -0.204 1.00 0.00 C ATOM 0 HA PRO A 4 -5.177 -0.380 1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.899 0.455 -0.837 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.327 0.452 0.863 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.829 2.757 -0.376 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.286 2.515 1.273 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.679 2.431 -1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.220 3.060 0.294 1.00 0.00 H new ATOM 56 N TRP A 5 -5.293 -1.130 -1.671 1.00 0.00 N ATOM 57 CA TRP A 5 -5.215 -2.245 -2.609 1.00 0.00 C ATOM 58 C TRP A 5 -3.795 -2.803 -2.688 1.00 0.00 C ATOM 59 O TRP A 5 -3.577 -3.892 -3.219 1.00 0.00 O ATOM 60 CB TRP A 5 -5.682 -1.802 -4.000 1.00 0.00 C ATOM 61 CG TRP A 5 -5.198 -0.436 -4.385 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.901 -0.030 -4.499 1.00 0.00 C ATOM 63 CD2 TRP A 5 -6.006 0.705 -4.697 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.851 1.292 -4.870 1.00 0.00 N ATOM 65 CE2 TRP A 5 -5.131 1.766 -4.998 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.384 0.931 -4.755 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -5.590 3.032 -5.350 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.838 2.189 -5.104 1.00 0.00 C ATOM 69 CH2 TRP A 5 -6.943 3.226 -5.398 1.00 0.00 C ATOM 0 H TRP A 5 -5.478 -0.227 -2.107 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.872 -3.035 -2.245 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.334 -2.524 -4.739 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.772 -1.815 -4.030 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.039 -0.656 -4.323 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.000 1.833 -5.025 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -8.081 0.137 -4.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.902 3.833 -5.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.901 2.376 -5.151 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.329 4.198 -5.668 1.00 0.00 H new ATOM 80 N SER A 6 -2.831 -2.053 -2.158 1.00 0.00 N ATOM 81 CA SER A 6 -1.436 -2.478 -2.171 1.00 0.00 C ATOM 82 C SER A 6 -0.679 -1.865 -0.998 1.00 0.00 C ATOM 83 O SER A 6 0.005 -0.853 -1.147 1.00 0.00 O ATOM 84 CB SER A 6 -0.771 -2.079 -3.489 1.00 0.00 C ATOM 85 OG SER A 6 -1.001 -3.053 -4.492 1.00 0.00 O ATOM 0 H SER A 6 -2.992 -1.149 -1.715 1.00 0.00 H new ATOM 0 HA SER A 6 -1.407 -3.563 -2.076 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.159 -1.115 -3.818 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.301 -1.956 -3.336 1.00 0.00 H new ATOM 0 HG SER A 6 -1.801 -3.572 -4.267 1.00 0.00 H new ATOM 91 N ASP A 7 -0.814 -2.482 0.173 1.00 0.00 N ATOM 92 CA ASP A 7 -0.152 -1.996 1.380 1.00 0.00 C ATOM 93 C ASP A 7 1.329 -1.711 1.127 1.00 0.00 C ATOM 94 O ASP A 7 1.708 -0.576 0.836 1.00 0.00 O ATOM 95 CB ASP A 7 -0.311 -3.010 2.515 1.00 0.00 C ATOM 96 CG ASP A 7 -1.719 -3.030 3.078 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.326 -1.945 3.196 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.213 -4.131 3.400 1.00 0.00 O ATOM 0 H ASP A 7 -1.377 -3.321 0.312 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.628 -1.059 1.670 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.055 -4.004 2.149 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.393 -2.772 3.312 1.00 0.00 H new ATOM 103 N GLY A 8 2.162 -2.742 1.240 1.00 0.00 N ATOM 104 CA GLY A 8 3.587 -2.570 1.021 1.00 0.00 C ATOM 105 C GLY A 8 4.406 -2.853 2.269 1.00 0.00 C ATOM 106 O GLY A 8 4.048 -3.724 3.062 1.00 0.00 O ATOM 0 H GLY A 8 1.876 -3.692 1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.911 -3.234 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.780 -1.550 0.687 1.00 0.00 H new ATOM 110 N PRO A 9 5.522 -2.130 2.470 1.00 0.00 N ATOM 111 CA PRO A 9 6.388 -2.322 3.635 1.00 0.00 C ATOM 112 C PRO A 9 5.848 -1.639 4.889 1.00 0.00 C ATOM 113 O PRO A 9 6.479 -0.734 5.436 1.00 0.00 O ATOM 114 CB PRO A 9 7.697 -1.672 3.193 1.00 0.00 C ATOM 115 CG PRO A 9 7.278 -0.583 2.267 1.00 0.00 C ATOM 116 CD PRO A 9 6.032 -1.072 1.574 1.00 0.00 C ATOM 0 HA PRO A 9 6.480 -3.373 3.911 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.252 -1.278 4.044 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.348 -2.390 2.693 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.082 0.339 2.815 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.064 -0.363 1.544 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.304 -0.270 1.447 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.254 -1.462 0.581 1.00 0.00 H new ATOM 124 N CYS A 10 4.680 -2.080 5.344 1.00 0.00 N ATOM 125 CA CYS A 10 4.062 -1.512 6.538 1.00 0.00 C ATOM 126 C CYS A 10 3.679 -2.610 7.525 1.00 0.00 C ATOM 127 O CYS A 10 4.524 -2.962 8.375 1.00 0.00 O ATOM 128 CB CYS A 10 2.824 -0.695 6.164 1.00 0.00 C ATOM 129 SG CYS A 10 3.090 0.483 4.800 1.00 0.00 S ATOM 130 OXT CYS A 10 2.537 -3.109 7.439 1.00 0.00 O ATOM 0 H CYS A 10 4.143 -2.828 4.905 1.00 0.00 H new ATOM 0 HA CYS A 10 4.790 -0.855 7.013 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.021 -1.379 5.887 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.486 -0.146 7.043 1.00 0.00 H new TER 135 CYS A 10