USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.204 1.495 7.727 1.00 0.00 N ATOM 2 CA GLY A 1 0.502 0.316 7.249 1.00 0.00 C ATOM 3 C GLY A 1 0.412 0.312 5.722 1.00 0.00 C ATOM 4 O GLY A 1 -0.575 0.777 5.154 1.00 0.00 O ATOM 0 H1 GLY A 1 1.251 1.474 8.766 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.168 1.507 7.337 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.696 2.349 7.421 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.019 -0.582 7.589 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.501 0.287 7.676 1.00 0.00 H new ATOM 8 N GLY A 2 1.455 -0.218 5.101 1.00 0.00 N ATOM 9 CA GLY A 2 1.507 -0.288 3.650 1.00 0.00 C ATOM 10 C GLY A 2 1.989 -1.664 3.185 1.00 0.00 C ATOM 11 O GLY A 2 3.189 -1.887 3.036 1.00 0.00 O ATOM 0 H GLY A 2 2.271 -0.603 5.576 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.519 -0.086 3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.176 0.484 3.269 1.00 0.00 H new ATOM 15 N SER A 3 1.028 -2.550 2.969 1.00 0.00 N ATOM 16 CA SER A 3 1.339 -3.898 2.525 1.00 0.00 C ATOM 17 C SER A 3 1.983 -3.855 1.137 1.00 0.00 C ATOM 18 O SER A 3 3.002 -4.502 0.900 1.00 0.00 O ATOM 19 CB SER A 3 0.085 -4.774 2.501 1.00 0.00 C ATOM 20 OG SER A 3 0.344 -6.062 1.949 1.00 0.00 O ATOM 0 H SER A 3 0.033 -2.361 3.093 1.00 0.00 H new ATOM 0 HA SER A 3 2.042 -4.338 3.232 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.299 -4.885 3.515 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.692 -4.279 1.918 1.00 0.00 H new ATOM 0 HG SER A 3 -0.481 -6.591 1.953 1.00 0.00 H new ATOM 26 N LEU A 4 1.361 -3.086 0.254 1.00 0.00 N ATOM 27 CA LEU A 4 1.860 -2.950 -1.103 1.00 0.00 C ATOM 28 C LEU A 4 3.166 -2.153 -1.084 1.00 0.00 C ATOM 29 O LEU A 4 4.191 -2.622 -1.577 1.00 0.00 O ATOM 30 CB LEU A 4 0.785 -2.350 -2.011 1.00 0.00 C ATOM 31 CG LEU A 4 -0.390 -3.266 -2.357 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.701 -2.479 -2.411 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.126 -4.030 -3.656 1.00 0.00 C ATOM 0 H LEU A 4 0.516 -2.551 0.453 1.00 0.00 H new ATOM 0 HA LEU A 4 2.090 -3.928 -1.525 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.392 -1.454 -1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.258 -2.033 -2.940 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.491 -4.006 -1.563 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.520 -3.154 -2.659 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.890 -2.020 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.628 -1.702 -3.172 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.977 -4.674 -3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.017 -3.322 -4.472 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.771 -4.640 -3.544 1.00 0.00 H new ATOM 45 N TYR A 5 3.086 -0.961 -0.512 1.00 0.00 N ATOM 46 CA TYR A 5 4.249 -0.094 -0.422 1.00 0.00 C ATOM 47 C TYR A 5 4.207 0.749 0.853 1.00 0.00 C ATOM 48 O TYR A 5 5.051 0.591 1.734 1.00 0.00 O ATOM 49 CB TYR A 5 4.176 0.835 -1.636 1.00 0.00 C ATOM 50 CG TYR A 5 3.040 0.503 -2.607 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.729 0.574 -2.184 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.328 0.132 -3.905 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.660 0.262 -3.098 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.260 -0.180 -4.817 1.00 0.00 C ATOM 55 CZ TYR A 5 0.979 -0.099 -4.370 1.00 0.00 C ATOM 56 OH TYR A 5 -0.030 -0.394 -5.232 1.00 0.00 O ATOM 0 H TYR A 5 2.234 -0.575 -0.106 1.00 0.00 H new ATOM 0 HA TYR A 5 5.166 -0.683 -0.400 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.055 1.861 -1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.124 0.790 -2.173 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.504 0.863 -1.168 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.355 0.076 -4.236 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.371 0.314 -2.780 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.472 -0.472 -5.835 1.00 0.00 H new ATOM 0 HH TYR A 5 0.345 -0.634 -6.105 1.00 0.00 H new ATOM 66 N SER A 6 3.216 1.627 0.912 1.00 0.00 N ATOM 67 CA SER A 6 3.055 2.496 2.066 1.00 0.00 C ATOM 68 C SER A 6 1.569 2.648 2.401 1.00 0.00 C ATOM 69 O SER A 6 1.195 2.700 3.572 1.00 0.00 O ATOM 70 CB SER A 6 3.684 3.867 1.815 1.00 0.00 C ATOM 71 OG SER A 6 3.515 4.744 2.926 1.00 0.00 O ATOM 0 H SER A 6 2.517 1.755 0.180 1.00 0.00 H new ATOM 0 HA SER A 6 3.569 2.040 2.912 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.747 3.746 1.608 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.235 4.315 0.928 1.00 0.00 H new ATOM 0 HG SER A 6 3.932 5.608 2.727 1.00 0.00 H new ATOM 77 N PHE A 7 0.762 2.716 1.352 1.00 0.00 N ATOM 78 CA PHE A 7 -0.674 2.860 1.521 1.00 0.00 C ATOM 79 C PHE A 7 -1.292 1.579 2.084 1.00 0.00 C ATOM 80 O PHE A 7 -2.097 1.629 3.011 1.00 0.00 O ATOM 81 CB PHE A 7 -1.262 3.131 0.135 1.00 0.00 C ATOM 82 CG PHE A 7 -0.275 3.766 -0.846 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.398 4.896 -0.498 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.071 3.202 -2.067 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.313 5.486 -1.409 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.844 3.792 -2.978 1.00 0.00 C ATOM 87 CZ PHE A 7 1.518 4.921 -2.630 1.00 0.00 C ATOM 0 H PHE A 7 1.075 2.674 0.382 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.887 3.670 2.219 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.623 2.192 -0.285 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.127 3.786 0.240 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.236 5.344 0.471 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.605 2.305 -2.343 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.847 6.384 -1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.005 3.344 -3.948 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.216 5.369 -3.322 1.00 0.00 H new ATOM 97 N GLY A 8 -0.892 0.460 1.496 1.00 0.00 N ATOM 98 CA GLY A 8 -1.397 -0.833 1.927 1.00 0.00 C ATOM 99 C GLY A 8 -2.854 -1.023 1.498 1.00 0.00 C ATOM 100 O GLY A 8 -3.729 -1.234 2.338 1.00 0.00 O ATOM 0 H GLY A 8 -0.225 0.422 0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.783 -1.627 1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.320 -0.915 3.011 1.00 0.00 H new ATOM 104 N LEU A 9 -3.069 -0.941 0.194 1.00 0.00 N ATOM 105 CA LEU A 9 -4.404 -1.101 -0.355 1.00 0.00 C ATOM 106 C LEU A 9 -4.860 -2.549 -0.163 1.00 0.00 C ATOM 107 O LEU A 9 -4.429 -3.441 -0.894 1.00 0.00 O ATOM 108 CB LEU A 9 -4.445 -0.631 -1.810 1.00 0.00 C ATOM 109 CG LEU A 9 -4.555 0.880 -2.025 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.516 1.509 -1.015 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.174 1.539 -1.989 1.00 0.00 C ATOM 0 H LEU A 9 -2.341 -0.766 -0.499 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.114 -0.470 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.543 -0.984 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.291 -1.110 -2.302 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.971 1.055 -3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.576 2.583 -1.190 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.506 1.067 -1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.152 1.326 -0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.279 2.613 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.709 1.356 -1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.549 1.118 -2.777 1.00 0.00 H new HETATM 123 N NH2 A 10 -5.725 -2.739 0.822 1.00 0.00 N TER 126 NH2 A 10