USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot 180:sc= 0.00206 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.246 0.950 0.331 1.00 0.00 N ATOM 24 CA LEU A 3 -0.355 0.523 -0.927 1.00 0.00 C ATOM 25 C LEU A 3 -1.816 0.968 -1.011 1.00 0.00 C ATOM 26 O LEU A 3 -2.632 0.598 -0.167 1.00 0.00 O ATOM 27 CB LEU A 3 -0.262 -0.999 -1.069 1.00 0.00 C ATOM 28 CG LEU A 3 0.897 -1.495 -1.938 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.771 -2.471 -1.165 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.372 -2.143 -3.212 1.00 0.00 C ATOM 0 HA LEU A 3 0.195 0.991 -1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.166 -1.437 -0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.197 -1.368 -1.491 1.00 0.00 H new ATOM 0 HG LEU A 3 1.507 -0.635 -2.215 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.588 -2.811 -1.802 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.179 -1.975 -0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.173 -3.328 -0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.210 -2.489 -3.816 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.263 -2.990 -2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.207 -1.414 -3.779 1.00 0.00 H new ATOM 42 N PRO A 4 -2.170 1.770 -2.034 1.00 0.00 N ATOM 43 CA PRO A 4 -3.542 2.259 -2.215 1.00 0.00 C ATOM 44 C PRO A 4 -4.556 1.123 -2.285 1.00 0.00 C ATOM 45 O PRO A 4 -5.675 1.243 -1.787 1.00 0.00 O ATOM 46 CB PRO A 4 -3.487 2.999 -3.554 1.00 0.00 C ATOM 47 CG PRO A 4 -2.056 3.374 -3.723 1.00 0.00 C ATOM 48 CD PRO A 4 -1.267 2.263 -3.091 1.00 0.00 C ATOM 0 HA PRO A 4 -3.862 2.882 -1.380 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.829 2.364 -4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.129 3.880 -3.546 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.802 3.484 -4.777 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.842 4.329 -3.242 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.024 1.481 -3.811 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.323 2.622 -2.680 1.00 0.00 H new ATOM 56 N TRP A 5 -4.156 0.024 -2.912 1.00 0.00 N ATOM 57 CA TRP A 5 -5.028 -1.137 -3.057 1.00 0.00 C ATOM 58 C TRP A 5 -4.512 -2.325 -2.246 1.00 0.00 C ATOM 59 O TRP A 5 -4.965 -3.455 -2.431 1.00 0.00 O ATOM 60 CB TRP A 5 -5.151 -1.528 -4.533 1.00 0.00 C ATOM 61 CG TRP A 5 -3.931 -1.206 -5.346 1.00 0.00 C ATOM 62 CD1 TRP A 5 -2.728 -1.848 -5.306 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.797 -0.159 -6.314 1.00 0.00 C ATOM 64 NE1 TRP A 5 -1.854 -1.269 -6.195 1.00 0.00 N ATOM 65 CE2 TRP A 5 -2.487 -0.230 -6.825 1.00 0.00 C ATOM 66 CE3 TRP A 5 -4.657 0.829 -6.799 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -2.019 0.650 -7.798 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -4.192 1.702 -7.764 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.884 1.607 -8.255 1.00 0.00 C ATOM 0 H TRP A 5 -3.232 -0.089 -3.329 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.011 -0.864 -2.673 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.350 -2.597 -4.601 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.010 -1.015 -4.965 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.496 -2.689 -4.669 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.892 -1.565 -6.359 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.668 0.909 -6.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.010 0.580 -8.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.848 2.470 -8.146 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.551 2.304 -9.010 1.00 0.00 H new ATOM 80 N SER A 6 -3.566 -2.065 -1.349 1.00 0.00 N ATOM 81 CA SER A 6 -2.994 -3.108 -0.516 1.00 0.00 C ATOM 82 C SER A 6 -2.335 -2.490 0.717 1.00 0.00 C ATOM 83 O SER A 6 -2.813 -1.486 1.246 1.00 0.00 O ATOM 84 CB SER A 6 -1.985 -3.927 -1.326 1.00 0.00 C ATOM 85 OG SER A 6 -1.913 -5.261 -0.852 1.00 0.00 O ATOM 0 H SER A 6 -3.180 -1.135 -1.183 1.00 0.00 H new ATOM 0 HA SER A 6 -3.786 -3.777 -0.179 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.272 -3.926 -2.378 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.001 -3.462 -1.264 1.00 0.00 H new ATOM 0 HG SER A 6 -1.263 -5.764 -1.387 1.00 0.00 H new ATOM 91 N ASP A 7 -1.240 -3.085 1.168 1.00 0.00 N ATOM 92 CA ASP A 7 -0.522 -2.584 2.334 1.00 0.00 C ATOM 93 C ASP A 7 0.942 -2.306 1.994 1.00 0.00 C ATOM 94 O ASP A 7 1.302 -1.180 1.652 1.00 0.00 O ATOM 95 CB ASP A 7 -0.621 -3.583 3.490 1.00 0.00 C ATOM 96 CG ASP A 7 -1.764 -3.265 4.433 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.928 -3.527 4.065 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.495 -2.753 5.540 1.00 0.00 O ATOM 0 H ASP A 7 -0.828 -3.916 0.744 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.984 -1.646 2.642 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.754 -4.587 3.088 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.316 -3.584 4.047 1.00 0.00 H new ATOM 103 N GLY A 8 1.780 -3.339 2.084 1.00 0.00 N ATOM 104 CA GLY A 8 3.194 -3.185 1.779 1.00 0.00 C ATOM 105 C GLY A 8 3.803 -1.938 2.399 1.00 0.00 C ATOM 106 O GLY A 8 3.763 -0.863 1.801 1.00 0.00 O ATOM 0 H GLY A 8 1.504 -4.280 2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.734 -4.062 2.135 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.325 -3.147 0.698 1.00 0.00 H new ATOM 110 N PRO A 9 4.382 -2.051 3.607 1.00 0.00 N ATOM 111 CA PRO A 9 5.001 -0.912 4.294 1.00 0.00 C ATOM 112 C PRO A 9 6.256 -0.421 3.580 1.00 0.00 C ATOM 113 O PRO A 9 7.173 -1.197 3.311 1.00 0.00 O ATOM 114 CB PRO A 9 5.355 -1.473 5.674 1.00 0.00 C ATOM 115 CG PRO A 9 5.473 -2.944 5.469 1.00 0.00 C ATOM 116 CD PRO A 9 4.481 -3.293 4.395 1.00 0.00 C ATOM 0 HA PRO A 9 4.336 -0.049 4.331 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.288 -1.049 6.046 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.584 -1.237 6.407 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.485 -3.216 5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.257 -3.485 6.390 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.825 -4.129 3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.517 -3.580 4.816 1.00 0.00 H new ATOM 124 N CYS A 10 6.291 0.873 3.277 1.00 0.00 N ATOM 125 CA CYS A 10 7.434 1.468 2.593 1.00 0.00 C ATOM 126 C CYS A 10 8.717 1.259 3.392 1.00 0.00 C ATOM 127 O CYS A 10 8.802 1.787 4.521 1.00 0.00 O ATOM 128 CB CYS A 10 7.199 2.963 2.367 1.00 0.00 C ATOM 129 SG CYS A 10 5.956 3.335 1.088 1.00 0.00 S ATOM 130 OXT CYS A 10 9.625 0.569 2.883 1.00 0.00 O ATOM 0 H CYS A 10 5.541 1.529 3.494 1.00 0.00 H new ATOM 0 HA CYS A 10 7.544 0.974 1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.885 3.417 3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 10 8.143 3.430 2.088 1.00 0.00 H new ATOM 0 HG CYS A 10 5.826 4.623 0.971 1.00 0.00 H new