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+ -109:sc= 0.0996 (180deg=0) USER MOD Single : A 6 SER OG : rot -63:sc= 0.662 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.424 5.476 1.819 1.00 0.00 N ATOM 2 CA ALA A 1 3.105 4.998 2.311 1.00 0.00 C ATOM 3 C ALA A 1 2.705 3.699 1.620 1.00 0.00 C ATOM 4 O ALA A 1 3.330 3.286 0.644 1.00 0.00 O ATOM 5 CB ALA A 1 2.040 6.063 2.092 1.00 0.00 C ATOM 0 H1 ALA A 1 5.138 5.354 2.565 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.702 4.926 0.981 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.356 6.482 1.566 1.00 0.00 H new ATOM 0 HA ALA A 1 3.191 4.803 3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.080 5.698 2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.314 6.968 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.962 6.286 1.028 1.00 0.00 H new ATOM 13 N CYS A 2 1.660 3.059 2.135 1.00 0.00 N ATOM 14 CA CYS A 2 1.176 1.813 1.577 1.00 0.00 C ATOM 15 C CYS A 2 0.121 2.063 0.506 1.00 0.00 C ATOM 16 O CYS A 2 -0.475 3.138 0.441 1.00 0.00 O ATOM 17 CB CYS A 2 0.594 0.953 2.694 1.00 0.00 C ATOM 18 SG CYS A 2 1.394 -0.672 2.895 1.00 0.00 S ATOM 0 H CYS A 2 1.133 3.390 2.943 1.00 0.00 H new ATOM 0 HA CYS A 2 2.012 1.293 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.671 1.500 3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.468 0.799 2.501 1.00 0.00 H new ATOM 23 N LEU A 3 -0.101 1.059 -0.329 1.00 0.00 N ATOM 24 CA LEU A 3 -1.081 1.154 -1.402 1.00 0.00 C ATOM 25 C LEU A 3 -2.505 1.104 -0.856 1.00 0.00 C ATOM 26 O LEU A 3 -2.715 0.875 0.335 1.00 0.00 O ATOM 27 CB LEU A 3 -0.872 0.011 -2.391 1.00 0.00 C ATOM 28 CG LEU A 3 -0.230 0.416 -3.719 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.287 0.365 -3.627 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.730 -0.477 -4.844 1.00 0.00 C ATOM 0 H LEU A 3 0.387 0.164 -0.284 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.942 2.110 -1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.248 -0.748 -1.919 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.837 -0.452 -2.597 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.519 1.444 -3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.720 0.657 -4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.628 1.050 -2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.603 -0.649 -3.381 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.264 -0.176 -5.782 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.473 -1.514 -4.627 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.812 -0.382 -4.930 1.00 0.00 H new ATOM 42 N PRO A 4 -3.509 1.306 -1.729 1.00 0.00 N ATOM 43 CA PRO A 4 -4.919 1.269 -1.331 1.00 0.00 C ATOM 44 C PRO A 4 -5.303 -0.090 -0.760 1.00 0.00 C ATOM 45 O PRO A 4 -6.180 -0.191 0.098 1.00 0.00 O ATOM 46 CB PRO A 4 -5.677 1.536 -2.638 1.00 0.00 C ATOM 47 CG PRO A 4 -4.676 2.167 -3.545 1.00 0.00 C ATOM 48 CD PRO A 4 -3.351 1.572 -3.168 1.00 0.00 C ATOM 0 HA PRO A 4 -5.145 1.993 -0.548 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.067 0.611 -3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.529 2.195 -2.472 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.913 1.965 -4.590 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.667 3.250 -3.424 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.144 0.660 -3.727 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.529 2.260 -3.364 1.00 0.00 H new ATOM 56 N TRP A 5 -4.629 -1.133 -1.237 1.00 0.00 N ATOM 57 CA TRP A 5 -4.887 -2.490 -0.767 1.00 0.00 C ATOM 58 C TRP A 5 -3.780 -2.952 0.181 1.00 0.00 C ATOM 59 O TRP A 5 -3.641 -4.144 0.453 1.00 0.00 O ATOM 60 CB TRP A 5 -5.020 -3.474 -1.941 1.00 0.00 C ATOM 61 CG TRP A 5 -4.645 -2.899 -3.275 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.398 -2.857 -3.827 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.525 -2.284 -4.223 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.448 -2.258 -5.062 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.743 -1.897 -5.328 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.898 -2.026 -4.247 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -5.289 -1.266 -6.442 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.439 -1.399 -5.354 1.00 0.00 C ATOM 69 CH2 TRP A 5 -6.636 -1.026 -6.438 1.00 0.00 C ATOM 0 H TRP A 5 -3.901 -1.064 -1.948 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.833 -2.476 -0.226 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.393 -4.343 -1.744 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.050 -3.828 -1.988 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.502 -3.239 -3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.651 -2.107 -5.680 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.525 -2.311 -3.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.672 -0.976 -7.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.499 -1.194 -5.383 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.089 -0.539 -7.289 1.00 0.00 H new ATOM 80 N SER A 6 -3.003 -1.994 0.688 1.00 0.00 N ATOM 81 CA SER A 6 -1.914 -2.284 1.618 1.00 0.00 C ATOM 82 C SER A 6 -0.732 -2.947 0.923 1.00 0.00 C ATOM 83 O SER A 6 -0.111 -3.864 1.463 1.00 0.00 O ATOM 84 CB SER A 6 -2.412 -3.160 2.760 1.00 0.00 C ATOM 85 OG SER A 6 -2.279 -4.538 2.452 1.00 0.00 O ATOM 0 H SER A 6 -3.110 -1.004 0.467 1.00 0.00 H new ATOM 0 HA SER A 6 -1.567 -1.332 2.020 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.851 -2.933 3.666 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.457 -2.931 2.967 1.00 0.00 H new ATOM 0 HG SER A 6 -2.837 -4.755 1.676 1.00 0.00 H new ATOM 91 N ASP A 7 -0.413 -2.461 -0.264 1.00 0.00 N ATOM 92 CA ASP A 7 0.707 -2.981 -1.029 1.00 0.00 C ATOM 93 C ASP A 7 1.927 -2.093 -0.830 1.00 0.00 C ATOM 94 O ASP A 7 2.071 -1.059 -1.480 1.00 0.00 O ATOM 95 CB ASP A 7 0.356 -3.071 -2.516 1.00 0.00 C ATOM 96 CG ASP A 7 1.185 -4.112 -3.243 1.00 0.00 C ATOM 97 OD1 ASP A 7 1.451 -5.179 -2.652 1.00 0.00 O ATOM 98 OD2 ASP A 7 1.568 -3.860 -4.405 1.00 0.00 O ATOM 0 H ASP A 7 -0.918 -1.702 -0.721 1.00 0.00 H new ATOM 0 HA ASP A 7 0.933 -3.986 -0.671 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.701 -3.313 -2.623 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.509 -2.098 -2.982 1.00 0.00 H new ATOM 103 N GLY A 8 2.790 -2.499 0.089 1.00 0.00 N ATOM 104 CA GLY A 8 3.988 -1.733 0.379 1.00 0.00 C ATOM 105 C GLY A 8 4.546 -2.034 1.758 1.00 0.00 C ATOM 106 O GLY A 8 4.315 -3.116 2.298 1.00 0.00 O ATOM 0 H GLY A 8 2.683 -3.349 0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.747 -1.951 -0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.763 -0.669 0.305 1.00 0.00 H new ATOM 110 N PRO A 9 5.288 -1.089 2.360 1.00 0.00 N ATOM 111 CA PRO A 9 5.871 -1.276 3.692 1.00 0.00 C ATOM 112 C PRO A 9 4.807 -1.305 4.785 1.00 0.00 C ATOM 113 O PRO A 9 4.781 -0.444 5.665 1.00 0.00 O ATOM 114 CB PRO A 9 6.781 -0.055 3.858 1.00 0.00 C ATOM 115 CG PRO A 9 6.197 0.979 2.959 1.00 0.00 C ATOM 116 CD PRO A 9 5.613 0.232 1.792 1.00 0.00 C ATOM 0 HA PRO A 9 6.397 -2.227 3.780 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.801 0.286 4.893 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.809 -0.287 3.579 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.430 1.557 3.475 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.960 1.684 2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.726 0.730 1.399 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.324 0.152 0.970 1.00 0.00 H new ATOM 124 N CYS A 10 3.929 -2.300 4.720 1.00 0.00 N ATOM 125 CA CYS A 10 2.859 -2.444 5.700 1.00 0.00 C ATOM 126 C CYS A 10 3.229 -3.472 6.765 1.00 0.00 C ATOM 127 O CYS A 10 2.326 -3.898 7.515 1.00 0.00 O ATOM 128 CB CYS A 10 1.558 -2.854 5.006 1.00 0.00 C ATOM 129 SG CYS A 10 0.490 -1.453 4.537 1.00 0.00 S ATOM 130 OXT CYS A 10 4.420 -3.844 6.839 1.00 0.00 O ATOM 0 H CYS A 10 3.938 -3.020 3.997 1.00 0.00 H new ATOM 0 HA CYS A 10 2.715 -1.480 6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.801 -3.427 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.000 -3.517 5.667 1.00 0.00 H new TER 135 CYS A 10