USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -43:sc= 0.484 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.346 6.649 3.821 1.00 0.00 N ATOM 2 CA ALA A 1 1.245 6.071 3.007 1.00 0.00 C ATOM 3 C ALA A 1 1.530 4.614 2.662 1.00 0.00 C ATOM 4 O ALA A 1 2.601 4.284 2.151 1.00 0.00 O ATOM 5 CB ALA A 1 1.046 6.885 1.737 1.00 0.00 C ATOM 0 H1 ALA A 1 2.129 7.642 4.043 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.444 6.110 4.705 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.236 6.601 3.285 1.00 0.00 H new ATOM 0 HA ALA A 1 0.329 6.108 3.597 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.237 6.451 1.150 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.794 7.912 1.999 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.965 6.875 1.151 1.00 0.00 H new ATOM 13 N CYS A 2 0.567 3.743 2.946 1.00 0.00 N ATOM 14 CA CYS A 2 0.709 2.328 2.670 1.00 0.00 C ATOM 15 C CYS A 2 0.228 2.006 1.257 1.00 0.00 C ATOM 16 O CYS A 2 -0.081 2.909 0.479 1.00 0.00 O ATOM 17 CB CYS A 2 -0.098 1.537 3.699 1.00 0.00 C ATOM 18 SG CYS A 2 0.863 0.366 4.721 1.00 0.00 S ATOM 0 H CYS A 2 -0.324 4.000 3.370 1.00 0.00 H new ATOM 0 HA CYS A 2 1.761 2.050 2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.600 2.242 4.361 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.876 0.981 3.176 1.00 0.00 H new ATOM 23 N LEU A 3 0.160 0.719 0.929 1.00 0.00 N ATOM 24 CA LEU A 3 -0.292 0.296 -0.393 1.00 0.00 C ATOM 25 C LEU A 3 -1.749 0.707 -0.620 1.00 0.00 C ATOM 26 O LEU A 3 -2.644 0.264 0.099 1.00 0.00 O ATOM 27 CB LEU A 3 -0.144 -1.220 -0.545 1.00 0.00 C ATOM 28 CG LEU A 3 1.171 -1.684 -1.174 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.168 -3.193 -1.362 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.405 -0.981 -2.502 1.00 0.00 C ATOM 0 H LEU A 3 0.411 -0.045 1.556 1.00 0.00 H new ATOM 0 HA LEU A 3 0.329 0.788 -1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.240 -1.679 0.439 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.970 -1.591 -1.152 1.00 0.00 H new ATOM 0 HG LEU A 3 1.986 -1.423 -0.499 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.111 -3.506 -1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.047 -3.680 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.343 -3.477 -2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.345 -1.324 -2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.587 -1.211 -3.184 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.451 0.096 -2.340 1.00 0.00 H new ATOM 42 N PRO A 4 -2.008 1.573 -1.618 1.00 0.00 N ATOM 43 CA PRO A 4 -3.366 2.048 -1.922 1.00 0.00 C ATOM 44 C PRO A 4 -4.340 0.914 -2.236 1.00 0.00 C ATOM 45 O PRO A 4 -5.549 1.060 -2.056 1.00 0.00 O ATOM 46 CB PRO A 4 -3.172 2.933 -3.158 1.00 0.00 C ATOM 47 CG PRO A 4 -1.737 3.328 -3.128 1.00 0.00 C ATOM 48 CD PRO A 4 -1.005 2.168 -2.519 1.00 0.00 C ATOM 0 HA PRO A 4 -3.803 2.565 -1.068 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.413 2.392 -4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.823 3.807 -3.124 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.369 3.539 -4.132 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.593 4.234 -2.539 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.673 1.458 -3.277 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.117 2.492 -1.976 1.00 0.00 H new ATOM 56 N TRP A 5 -3.815 -0.209 -2.717 1.00 0.00 N ATOM 57 CA TRP A 5 -4.656 -1.354 -3.066 1.00 0.00 C ATOM 58 C TRP A 5 -4.394 -2.554 -2.154 1.00 0.00 C ATOM 59 O TRP A 5 -5.066 -3.579 -2.264 1.00 0.00 O ATOM 60 CB TRP A 5 -4.439 -1.758 -4.533 1.00 0.00 C ATOM 61 CG TRP A 5 -3.233 -1.126 -5.166 1.00 0.00 C ATOM 62 CD1 TRP A 5 -1.949 -1.588 -5.127 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.202 0.085 -5.930 1.00 0.00 C ATOM 64 NE1 TRP A 5 -1.121 -0.739 -5.821 1.00 0.00 N ATOM 65 CE2 TRP A 5 -1.866 0.296 -6.323 1.00 0.00 C ATOM 66 CE3 TRP A 5 -4.173 1.011 -6.321 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -1.479 1.394 -7.086 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -3.787 2.100 -7.079 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.451 2.284 -7.455 1.00 0.00 C ATOM 0 H TRP A 5 -2.817 -0.352 -2.874 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.692 -1.045 -2.926 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.341 -2.842 -4.590 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.324 -1.487 -5.109 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.631 -2.489 -4.624 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.115 -0.859 -5.943 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.206 0.878 -6.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.449 1.538 -7.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.529 2.822 -7.387 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.182 3.146 -8.048 1.00 0.00 H new ATOM 80 N SER A 6 -3.418 -2.430 -1.259 1.00 0.00 N ATOM 81 CA SER A 6 -3.083 -3.512 -0.347 1.00 0.00 C ATOM 82 C SER A 6 -2.250 -2.989 0.823 1.00 0.00 C ATOM 83 O SER A 6 -2.472 -1.879 1.306 1.00 0.00 O ATOM 84 CB SER A 6 -2.334 -4.614 -1.103 1.00 0.00 C ATOM 85 OG SER A 6 -2.924 -4.859 -2.368 1.00 0.00 O ATOM 0 H SER A 6 -2.848 -1.592 -1.148 1.00 0.00 H new ATOM 0 HA SER A 6 -4.003 -3.932 0.060 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.292 -4.324 -1.235 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.338 -5.531 -0.513 1.00 0.00 H new ATOM 0 HG SER A 6 -3.899 -4.882 -2.275 1.00 0.00 H new ATOM 91 N ASP A 7 -1.294 -3.791 1.272 1.00 0.00 N ATOM 92 CA ASP A 7 -0.427 -3.410 2.383 1.00 0.00 C ATOM 93 C ASP A 7 1.014 -3.240 1.912 1.00 0.00 C ATOM 94 O ASP A 7 1.494 -2.118 1.748 1.00 0.00 O ATOM 95 CB ASP A 7 -0.493 -4.454 3.506 1.00 0.00 C ATOM 96 CG ASP A 7 -0.810 -5.849 2.999 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.183 -6.277 2.007 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.685 -6.513 3.594 1.00 0.00 O ATOM 0 H ASP A 7 -1.097 -4.713 0.883 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.781 -2.455 2.772 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.460 -4.473 4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.252 -4.155 4.229 1.00 0.00 H new ATOM 103 N GLY A 8 1.699 -4.359 1.694 1.00 0.00 N ATOM 104 CA GLY A 8 3.077 -4.308 1.243 1.00 0.00 C ATOM 105 C GLY A 8 4.006 -3.711 2.284 1.00 0.00 C ATOM 106 O GLY A 8 3.551 -3.234 3.323 1.00 0.00 O ATOM 0 H GLY A 8 1.324 -5.299 1.822 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.413 -5.315 0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.135 -3.719 0.328 1.00 0.00 H new ATOM 110 N PRO A 9 5.326 -3.723 2.031 1.00 0.00 N ATOM 111 CA PRO A 9 6.314 -3.174 2.964 1.00 0.00 C ATOM 112 C PRO A 9 6.290 -1.650 3.002 1.00 0.00 C ATOM 113 O PRO A 9 7.088 -0.990 2.335 1.00 0.00 O ATOM 114 CB PRO A 9 7.644 -3.675 2.402 1.00 0.00 C ATOM 115 CG PRO A 9 7.395 -3.842 0.943 1.00 0.00 C ATOM 116 CD PRO A 9 5.959 -4.272 0.816 1.00 0.00 C ATOM 0 HA PRO A 9 6.125 -3.486 3.991 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.447 -2.962 2.588 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.940 -4.617 2.864 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.572 -2.909 0.407 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.065 -4.588 0.515 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.500 -3.876 -0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.867 -5.357 0.771 1.00 0.00 H new ATOM 124 N CYS A 10 5.370 -1.096 3.785 1.00 0.00 N ATOM 125 CA CYS A 10 5.244 0.352 3.908 1.00 0.00 C ATOM 126 C CYS A 10 6.320 0.915 4.832 1.00 0.00 C ATOM 127 O CYS A 10 6.545 2.143 4.799 1.00 0.00 O ATOM 128 CB CYS A 10 3.859 0.725 4.438 1.00 0.00 C ATOM 129 SG CYS A 10 2.482 -0.122 3.596 1.00 0.00 S ATOM 130 OXT CYS A 10 6.926 0.122 5.583 1.00 0.00 O ATOM 0 H CYS A 10 4.702 -1.627 4.343 1.00 0.00 H new ATOM 0 HA CYS A 10 5.374 0.786 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.816 0.494 5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.723 1.802 4.339 1.00 0.00 H new TER 135 CYS A 10