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 -61:sc= 1.11 USER MOD Single : A 10 CYS SG : rot 30:sc= 0.565 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 -0.154 1.292 0.007 1.00 0.00 N ATOM 24 CA LEU A 3 -1.316 1.518 -0.847 1.00 0.00 C ATOM 25 C LEU A 3 -2.570 0.886 -0.246 1.00 0.00 C ATOM 26 O LEU A 3 -2.485 -0.079 0.513 1.00 0.00 O ATOM 27 CB LEU A 3 -1.066 0.949 -2.245 1.00 0.00 C ATOM 28 CG LEU A 3 -0.018 1.695 -3.071 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.512 0.809 -4.187 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.606 2.977 -3.639 1.00 0.00 C ATOM 0 HA LEU A 3 -1.474 2.594 -0.921 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.756 -0.091 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.007 0.950 -2.794 1.00 0.00 H new ATOM 0 HG LEU A 3 0.815 1.957 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.257 1.357 -4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.970 -0.082 -3.758 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.310 0.516 -4.840 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.152 3.497 -4.225 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.456 2.736 -4.278 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.937 3.619 -2.822 1.00 0.00 H new ATOM 42 N PRO A 4 -3.756 1.425 -0.580 1.00 0.00 N ATOM 43 CA PRO A 4 -5.032 0.909 -0.070 1.00 0.00 C ATOM 44 C PRO A 4 -5.258 -0.550 -0.450 1.00 0.00 C ATOM 45 O PRO A 4 -5.575 -1.382 0.400 1.00 0.00 O ATOM 46 CB PRO A 4 -6.083 1.801 -0.741 1.00 0.00 C ATOM 47 CG PRO A 4 -5.345 3.026 -1.155 1.00 0.00 C ATOM 48 CD PRO A 4 -3.949 2.577 -1.478 1.00 0.00 C ATOM 0 HA PRO A 4 -5.069 0.934 1.019 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.533 1.303 -1.600 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.893 2.042 -0.052 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.816 3.491 -2.021 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.342 3.768 -0.357 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.848 2.294 -2.526 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.218 3.363 -1.289 1.00 0.00 H new ATOM 56 N TRP A 5 -5.093 -0.853 -1.733 1.00 0.00 N ATOM 57 CA TRP A 5 -5.280 -2.214 -2.229 1.00 0.00 C ATOM 58 C TRP A 5 -3.935 -2.894 -2.468 1.00 0.00 C ATOM 59 O TRP A 5 -3.809 -3.756 -3.337 1.00 0.00 O ATOM 60 CB TRP A 5 -6.108 -2.219 -3.522 1.00 0.00 C ATOM 61 CG TRP A 5 -6.063 -0.926 -4.283 1.00 0.00 C ATOM 62 CD1 TRP A 5 -7.115 -0.098 -4.554 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.909 -0.314 -4.870 1.00 0.00 C ATOM 64 NE1 TRP A 5 -6.685 0.990 -5.275 1.00 0.00 N ATOM 65 CE2 TRP A 5 -5.335 0.880 -5.482 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.557 -0.660 -4.939 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -4.457 1.729 -6.152 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.686 0.183 -5.604 1.00 0.00 C ATOM 69 CH2 TRP A 5 -3.139 1.365 -6.203 1.00 0.00 C ATOM 0 H TRP A 5 -4.830 -0.176 -2.449 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.824 -2.772 -1.467 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.749 -3.021 -4.167 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.145 -2.448 -3.276 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.135 -0.273 -4.247 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -7.275 1.755 -5.603 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.199 -1.570 -4.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.804 2.641 -6.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.639 -0.074 -5.662 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.434 2.002 -6.716 1.00 0.00 H new ATOM 80 N SER A 6 -2.933 -2.499 -1.688 1.00 0.00 N ATOM 81 CA SER A 6 -1.593 -3.065 -1.806 1.00 0.00 C ATOM 82 C SER A 6 -0.625 -2.342 -0.875 1.00 0.00 C ATOM 83 O SER A 6 0.369 -1.769 -1.320 1.00 0.00 O ATOM 84 CB SER A 6 -1.096 -2.972 -3.252 1.00 0.00 C ATOM 85 OG SER A 6 0.286 -3.274 -3.336 1.00 0.00 O ATOM 0 H SER A 6 -3.025 -1.786 -0.964 1.00 0.00 H new ATOM 0 HA SER A 6 -1.640 -4.115 -1.518 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.661 -3.662 -3.879 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.277 -1.969 -3.638 1.00 0.00 H new ATOM 0 HG SER A 6 0.794 -2.632 -2.797 1.00 0.00 H new ATOM 91 N ASP A 7 -0.930 -2.369 0.422 1.00 0.00 N ATOM 92 CA ASP A 7 -0.098 -1.711 1.429 1.00 0.00 C ATOM 93 C ASP A 7 1.390 -1.910 1.147 1.00 0.00 C ATOM 94 O ASP A 7 2.098 -0.957 0.820 1.00 0.00 O ATOM 95 CB ASP A 7 -0.438 -2.229 2.832 1.00 0.00 C ATOM 96 CG ASP A 7 -0.806 -3.701 2.844 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.374 -4.429 1.926 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.528 -4.125 3.772 1.00 0.00 O ATOM 0 H ASP A 7 -1.751 -2.842 0.801 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.312 -0.643 1.381 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.416 -2.068 3.490 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.267 -1.649 3.237 1.00 0.00 H new ATOM 103 N GLY A 8 1.858 -3.148 1.273 1.00 0.00 N ATOM 104 CA GLY A 8 3.258 -3.437 1.026 1.00 0.00 C ATOM 105 C GLY A 8 4.112 -3.264 2.269 1.00 0.00 C ATOM 106 O GLY A 8 3.670 -3.582 3.373 1.00 0.00 O ATOM 0 H GLY A 8 1.294 -3.954 1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.356 -4.459 0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.629 -2.780 0.239 1.00 0.00 H new ATOM 110 N PRO A 9 5.350 -2.758 2.125 1.00 0.00 N ATOM 111 CA PRO A 9 6.253 -2.551 3.262 1.00 0.00 C ATOM 112 C PRO A 9 5.759 -1.452 4.195 1.00 0.00 C ATOM 113 O PRO A 9 5.840 -0.267 3.873 1.00 0.00 O ATOM 114 CB PRO A 9 7.573 -2.143 2.604 1.00 0.00 C ATOM 115 CG PRO A 9 7.183 -1.582 1.281 1.00 0.00 C ATOM 116 CD PRO A 9 5.965 -2.349 0.848 1.00 0.00 C ATOM 0 HA PRO A 9 6.334 -3.441 3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.103 -1.405 3.206 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.239 -2.998 2.490 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.966 -0.517 1.358 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.991 -1.692 0.557 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.290 -1.731 0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.229 -3.210 0.235 1.00 0.00 H new ATOM 124 N CYS A 10 5.244 -1.854 5.352 1.00 0.00 N ATOM 125 CA CYS A 10 4.734 -0.904 6.333 1.00 0.00 C ATOM 126 C CYS A 10 4.642 -1.544 7.713 1.00 0.00 C ATOM 127 O CYS A 10 5.347 -2.548 7.947 1.00 0.00 O ATOM 128 CB CYS A 10 3.359 -0.388 5.905 1.00 0.00 C ATOM 129 SG CYS A 10 3.416 1.082 4.830 1.00 0.00 S ATOM 130 OXT CYS A 10 3.866 -1.037 8.550 1.00 0.00 O ATOM 0 H CYS A 10 5.169 -2.832 5.633 1.00 0.00 H new ATOM 0 HA CYS A 10 5.429 -0.066 6.387 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.830 -1.186 5.383 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.779 -0.150 6.797 1.00 0.00 H new ATOM 0 HG CYS A 10 4.505 1.058 4.120 1.00 0.00 H new