USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 170:sc= 0 (180deg=-0.0808) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0197 K(o=-0.02,f=-1) USER MOD Single : A 9 SER OG : rot -35:sc= 0.155 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.823 1.157 0.162 1.00 50.11 N ATOM 2 CA GLY A 1 9.534 0.025 -0.401 1.00 41.33 C ATOM 3 C GLY A 1 8.637 -1.179 -0.608 1.00 71.34 C ATOM 4 O GLY A 1 8.457 -1.642 -1.735 1.00 73.32 O ATOM 0 H1 GLY A 1 9.505 1.891 0.441 1.00 50.11 H new ATOM 0 H2 GLY A 1 8.169 1.544 -0.548 1.00 50.11 H new ATOM 0 HA2 GLY A 1 9.974 0.315 -1.355 1.00 41.33 H new ATOM 0 HA3 GLY A 1 10.357 -0.248 0.260 1.00 41.33 H new ATOM 8 N ARG A 2 8.073 -1.689 0.483 1.00 62.12 N ATOM 9 CA ARG A 2 7.192 -2.849 0.416 1.00 12.22 C ATOM 10 C ARG A 2 5.808 -2.452 -0.088 1.00 32.31 C ATOM 11 O ARG A 2 5.368 -1.312 0.064 1.00 23.44 O ATOM 12 CB ARG A 2 7.076 -3.508 1.791 1.00 72.20 C ATOM 13 CG ARG A 2 8.407 -3.649 2.513 1.00 31.30 C ATOM 14 CD ARG A 2 8.331 -4.687 3.623 1.00 5.43 C ATOM 15 NE ARG A 2 7.355 -4.324 4.647 1.00 24.04 N ATOM 16 CZ ARG A 2 7.060 -5.095 5.687 1.00 21.13 C ATOM 17 NH1 ARG A 2 7.663 -6.266 5.840 1.00 54.33 N ATOM 18 NH2 ARG A 2 6.161 -4.694 6.577 1.00 51.34 N ATOM 0 H ARG A 2 8.211 -1.317 1.423 1.00 62.12 H new ATOM 0 HA ARG A 2 7.625 -3.562 -0.286 1.00 12.22 H new ATOM 0 HB2 ARG A 2 6.397 -2.921 2.410 1.00 72.20 H new ATOM 0 HB3 ARG A 2 6.629 -4.495 1.675 1.00 72.20 H new ATOM 0 HG2 ARG A 2 9.181 -3.933 1.800 1.00 31.30 H new ATOM 0 HG3 ARG A 2 8.698 -2.686 2.933 1.00 31.30 H new ATOM 0 HD2 ARG A 2 8.066 -5.655 3.197 1.00 5.43 H new ATOM 0 HD3 ARG A 2 9.313 -4.799 4.082 1.00 5.43 H new ATOM 0 HE ARG A 2 6.874 -3.429 4.558 1.00 24.04 H new ATOM 0 HH11 ARG A 2 8.355 -6.576 5.158 1.00 54.33 H new ATOM 0 HH12 ARG A 2 7.435 -6.857 6.640 1.00 54.33 H new ATOM 0 HH21 ARG A 2 5.696 -3.793 6.462 1.00 51.34 H new ATOM 0 HH22 ARG A 2 5.935 -5.287 7.376 1.00 51.34 H new ATOM 32 N PRO A 3 5.103 -3.413 -0.703 1.00 21.33 N ATOM 33 CA PRO A 3 3.758 -3.187 -1.241 1.00 40.52 C ATOM 34 C PRO A 3 2.719 -2.992 -0.142 1.00 23.22 C ATOM 35 O PRO A 3 2.823 -3.577 0.936 1.00 11.32 O ATOM 36 CB PRO A 3 3.471 -4.468 -2.027 1.00 50.42 C ATOM 37 CG PRO A 3 4.324 -5.507 -1.383 1.00 1.34 C ATOM 38 CD PRO A 3 5.564 -4.795 -0.919 1.00 34.33 C ATOM 0 HA PRO A 3 3.707 -2.280 -1.844 1.00 40.52 H new ATOM 0 HB2 PRO A 3 2.415 -4.735 -1.977 1.00 50.42 H new ATOM 0 HB3 PRO A 3 3.720 -4.350 -3.082 1.00 50.42 H new ATOM 0 HG2 PRO A 3 3.805 -5.974 -0.545 1.00 1.34 H new ATOM 0 HG3 PRO A 3 4.571 -6.301 -2.088 1.00 1.34 H new ATOM 0 HD2 PRO A 3 5.961 -5.234 -0.004 1.00 34.33 H new ATOM 0 HD3 PRO A 3 6.357 -4.842 -1.665 1.00 34.33 H new ATOM 46 N CYS A 4 1.716 -2.166 -0.422 1.00 5.45 N ATOM 47 CA CYS A 4 0.657 -1.893 0.542 1.00 4.33 C ATOM 48 C CYS A 4 -0.702 -2.307 -0.013 1.00 51.22 C ATOM 49 O CYS A 4 -1.344 -1.552 -0.743 1.00 34.44 O ATOM 50 CB CYS A 4 0.641 -0.407 0.906 1.00 43.52 C ATOM 51 SG CYS A 4 -0.632 0.045 2.128 1.00 5.34 S ATOM 0 H CYS A 4 1.615 -1.674 -1.310 1.00 5.45 H new ATOM 0 HA CYS A 4 0.857 -2.478 1.440 1.00 4.33 H new ATOM 0 HB2 CYS A 4 1.620 -0.129 1.297 1.00 43.52 H new ATOM 0 HB3 CYS A 4 0.483 0.177 -0.001 1.00 43.52 H new ATOM 56 N TYR A 5 -1.136 -3.512 0.340 1.00 44.55 N ATOM 57 CA TYR A 5 -2.419 -4.029 -0.124 1.00 51.11 C ATOM 58 C TYR A 5 -3.481 -3.904 0.964 1.00 31.02 C ATOM 59 O TYR A 5 -3.463 -4.636 1.955 1.00 23.14 O ATOM 60 CB TYR A 5 -2.279 -5.491 -0.550 1.00 11.31 C ATOM 61 CG TYR A 5 -1.181 -5.724 -1.564 1.00 74.53 C ATOM 62 CD1 TYR A 5 -1.161 -5.032 -2.768 1.00 75.23 C ATOM 63 CD2 TYR A 5 -0.164 -6.638 -1.315 1.00 5.51 C ATOM 64 CE1 TYR A 5 -0.160 -5.243 -3.696 1.00 10.55 C ATOM 65 CE2 TYR A 5 0.842 -6.853 -2.238 1.00 62.21 C ATOM 66 CZ TYR A 5 0.840 -6.153 -3.427 1.00 72.23 C ATOM 67 OH TYR A 5 1.839 -6.366 -4.348 1.00 43.35 O ATOM 0 H TYR A 5 -0.619 -4.149 0.946 1.00 44.55 H new ATOM 0 HA TYR A 5 -2.733 -3.436 -0.983 1.00 51.11 H new ATOM 0 HB2 TYR A 5 -2.083 -6.101 0.332 1.00 11.31 H new ATOM 0 HB3 TYR A 5 -3.226 -5.831 -0.968 1.00 11.31 H new ATOM 0 HD1 TYR A 5 -1.941 -4.317 -2.982 1.00 75.23 H new ATOM 0 HD2 TYR A 5 -0.160 -7.189 -0.386 1.00 5.51 H new ATOM 0 HE1 TYR A 5 -0.161 -4.698 -4.628 1.00 10.55 H new ATOM 0 HE2 TYR A 5 1.626 -7.566 -2.029 1.00 62.21 H new ATOM 0 HH TYR A 5 2.464 -7.037 -4.003 1.00 43.35 H new ATOM 77 N THR A 6 -4.408 -2.971 0.772 1.00 35.02 N ATOM 78 CA THR A 6 -5.479 -2.748 1.735 1.00 51.13 C ATOM 79 C THR A 6 -6.653 -2.016 1.093 1.00 23.13 C ATOM 80 O THR A 6 -6.595 -1.637 -0.078 1.00 74.32 O ATOM 81 CB THR A 6 -4.985 -1.937 2.947 1.00 63.35 C ATOM 82 OG1 THR A 6 -3.970 -1.014 2.539 1.00 1.21 O ATOM 83 CG2 THR A 6 -4.435 -2.858 4.026 1.00 2.00 C ATOM 0 H THR A 6 -4.439 -2.357 -0.042 1.00 35.02 H new ATOM 0 HA THR A 6 -5.808 -3.730 2.074 1.00 51.13 H new ATOM 0 HB THR A 6 -5.832 -1.387 3.357 1.00 63.35 H new ATOM 0 HG1 THR A 6 -3.663 -0.501 3.316 1.00 1.21 H new ATOM 0 HG21 THR A 6 -4.092 -2.263 4.872 1.00 2.00 H new ATOM 0 HG22 THR A 6 -5.218 -3.540 4.356 1.00 2.00 H new ATOM 0 HG23 THR A 6 -3.600 -3.432 3.624 1.00 2.00 H new ATOM 91 N LEU A 7 -7.715 -1.818 1.866 1.00 40.43 N ATOM 92 CA LEU A 7 -8.903 -1.130 1.372 1.00 40.11 C ATOM 93 C LEU A 7 -8.584 0.319 1.019 1.00 35.32 C ATOM 94 O LEU A 7 -9.125 0.866 0.058 1.00 65.31 O ATOM 95 CB LEU A 7 -10.016 -1.180 2.419 1.00 15.31 C ATOM 96 CG LEU A 7 -10.969 -2.374 2.330 1.00 2.24 C ATOM 97 CD1 LEU A 7 -10.342 -3.604 2.966 1.00 33.00 C ATOM 98 CD2 LEU A 7 -12.299 -2.045 2.994 1.00 64.23 C ATOM 0 H LEU A 7 -7.778 -2.124 2.837 1.00 40.43 H new ATOM 0 HA LEU A 7 -9.240 -1.639 0.469 1.00 40.11 H new ATOM 0 HB2 LEU A 7 -9.557 -1.180 3.408 1.00 15.31 H new ATOM 0 HB3 LEU A 7 -10.603 -0.265 2.340 1.00 15.31 H new ATOM 0 HG LEU A 7 -11.155 -2.590 1.278 1.00 2.24 H new ATOM 0 HD11 LEU A 7 -11.033 -4.443 2.894 1.00 33.00 H new ATOM 0 HD12 LEU A 7 -9.416 -3.851 2.446 1.00 33.00 H new ATOM 0 HD13 LEU A 7 -10.126 -3.401 4.015 1.00 33.00 H new ATOM 0 HD21 LEU A 7 -12.965 -2.905 2.921 1.00 64.23 H new ATOM 0 HD22 LEU A 7 -12.132 -1.803 4.044 1.00 64.23 H new ATOM 0 HD23 LEU A 7 -12.754 -1.191 2.493 1.00 64.23 H new ATOM 110 N GLN A 8 -7.703 0.934 1.802 1.00 14.50 N ATOM 111 CA GLN A 8 -7.313 2.319 1.570 1.00 31.45 C ATOM 112 C GLN A 8 -6.159 2.401 0.577 1.00 50.41 C ATOM 113 O GLN A 8 -5.978 3.415 -0.096 1.00 10.32 O ATOM 114 CB GLN A 8 -6.915 2.986 2.888 1.00 34.33 C ATOM 115 CG GLN A 8 -8.060 3.102 3.882 1.00 32.20 C ATOM 116 CD GLN A 8 -7.588 3.456 5.278 1.00 32.11 C ATOM 117 OE1 GLN A 8 -6.512 3.038 5.706 1.00 32.53 O ATOM 118 NE2 GLN A 8 -8.393 4.230 5.997 1.00 12.03 N ATOM 0 H GLN A 8 -7.247 0.495 2.602 1.00 14.50 H new ATOM 0 HA GLN A 8 -8.169 2.845 1.148 1.00 31.45 H new ATOM 0 HB2 GLN A 8 -6.105 2.416 3.344 1.00 34.33 H new ATOM 0 HB3 GLN A 8 -6.525 3.982 2.678 1.00 34.33 H new ATOM 0 HG2 GLN A 8 -8.761 3.862 3.536 1.00 32.20 H new ATOM 0 HG3 GLN A 8 -8.604 2.158 3.915 1.00 32.20 H new ATOM 0 HE21 GLN A 8 -9.276 4.554 5.602 1.00 12.03 H new ATOM 0 HE22 GLN A 8 -8.128 4.501 6.944 1.00 12.03 H new ATOM 127 N SER A 9 -5.381 1.326 0.492 1.00 1.54 N ATOM 128 CA SER A 9 -4.242 1.279 -0.417 1.00 73.14 C ATOM 129 C SER A 9 -3.256 2.402 -0.113 1.00 33.13 C ATOM 130 O SER A 9 -3.054 3.304 -0.927 1.00 5.23 O ATOM 131 CB SER A 9 -4.716 1.378 -1.868 1.00 45.10 C ATOM 132 OG SER A 9 -5.955 0.716 -2.047 1.00 15.41 O ATOM 0 H SER A 9 -5.519 0.477 1.041 1.00 1.54 H new ATOM 0 HA SER A 9 -3.733 0.326 -0.273 1.00 73.14 H new ATOM 0 HB2 SER A 9 -4.816 2.426 -2.150 1.00 45.10 H new ATOM 0 HB3 SER A 9 -3.968 0.940 -2.529 1.00 45.10 H new ATOM 0 HG SER A 9 -5.990 -0.074 -1.468 1.00 15.41 H new ATOM 138 N CYS A 10 -2.646 2.343 1.066 1.00 71.14 N ATOM 139 CA CYS A 10 -1.682 3.355 1.481 1.00 1.54 C ATOM 140 C CYS A 10 -0.490 3.394 0.528 1.00 75.03 C ATOM 141 O CYS A 10 -0.145 2.387 -0.092 1.00 25.52 O ATOM 142 CB CYS A 10 -1.201 3.077 2.906 1.00 32.31 C ATOM 143 SG CYS A 10 0.046 1.756 3.026 1.00 43.32 S ATOM 0 H CYS A 10 -2.802 1.604 1.752 1.00 71.14 H new ATOM 0 HA CYS A 10 -2.177 4.326 1.455 1.00 1.54 H new ATOM 0 HB2 CYS A 10 -0.784 3.994 3.323 1.00 32.31 H new ATOM 0 HB3 CYS A 10 -2.059 2.808 3.522 1.00 32.31 H new ATOM 148 N PHE A 11 0.134 4.560 0.417 1.00 23.53 N ATOM 149 CA PHE A 11 1.288 4.731 -0.459 1.00 53.12 C ATOM 150 C PHE A 11 2.341 3.663 -0.186 1.00 62.44 C ATOM 151 O PHE A 11 2.415 3.091 0.902 1.00 71.42 O ATOM 152 CB PHE A 11 1.896 6.123 -0.273 1.00 72.34 C ATOM 153 CG PHE A 11 1.263 7.175 -1.138 1.00 40.00 C ATOM 154 CD1 PHE A 11 -0.102 7.404 -1.087 1.00 72.32 C ATOM 155 CD2 PHE A 11 2.034 7.934 -2.003 1.00 22.42 C ATOM 156 CE1 PHE A 11 -0.687 8.371 -1.883 1.00 44.04 C ATOM 157 CE2 PHE A 11 1.455 8.903 -2.801 1.00 71.33 C ATOM 158 CZ PHE A 11 0.092 9.122 -2.740 1.00 25.12 C ATOM 0 H PHE A 11 -0.139 5.402 0.923 1.00 23.53 H new ATOM 0 HA PHE A 11 0.948 4.626 -1.489 1.00 53.12 H new ATOM 0 HB2 PHE A 11 1.798 6.417 0.772 1.00 72.34 H new ATOM 0 HB3 PHE A 11 2.963 6.077 -0.493 1.00 72.34 H new ATOM 0 HD1 PHE A 11 -0.716 6.820 -0.418 1.00 72.32 H new ATOM 0 HD2 PHE A 11 3.100 7.767 -2.055 1.00 22.42 H new ATOM 0 HE1 PHE A 11 -1.753 8.539 -1.834 1.00 44.04 H new ATOM 0 HE2 PHE A 11 2.067 9.488 -3.471 1.00 71.33 H new ATOM 0 HZ PHE A 11 -0.363 9.879 -3.362 1.00 25.12 H new ATOM 168 N PRO A 12 3.177 3.383 -1.197 1.00 21.45 N ATOM 169 CA PRO A 12 4.242 2.382 -1.091 1.00 1.40 C ATOM 170 C PRO A 12 5.363 2.825 -0.157 1.00 42.40 C ATOM 171 O PRO A 12 5.703 4.007 -0.096 1.00 22.40 O ATOM 172 CB PRO A 12 4.759 2.261 -2.527 1.00 73.00 C ATOM 173 CG PRO A 12 4.430 3.568 -3.160 1.00 53.03 C ATOM 174 CD PRO A 12 3.147 4.026 -2.522 1.00 64.40 C ATOM 0 HA PRO A 12 3.879 1.443 -0.673 1.00 1.40 H new ATOM 0 HB2 PRO A 12 5.832 2.071 -2.547 1.00 73.00 H new ATOM 0 HB3 PRO A 12 4.279 1.435 -3.052 1.00 73.00 H new ATOM 0 HG2 PRO A 12 5.228 4.293 -2.996 1.00 53.03 H new ATOM 0 HG3 PRO A 12 4.313 3.461 -4.238 1.00 53.03 H new ATOM 0 HD2 PRO A 12 3.104 5.112 -2.441 1.00 64.40 H new ATOM 0 HD3 PRO A 12 2.277 3.715 -3.100 1.00 64.40 H new ATOM 182 N ASP A 13 5.935 1.869 0.568 1.00 14.15 N ATOM 183 CA ASP A 13 7.020 2.161 1.499 1.00 15.42 C ATOM 184 C ASP A 13 8.166 1.171 1.324 1.00 71.03 C ATOM 185 O ASP A 13 8.488 0.411 2.240 1.00 0.13 O ATOM 186 CB ASP A 13 6.509 2.121 2.939 1.00 72.41 C ATOM 187 CG ASP A 13 5.885 3.435 3.369 1.00 62.34 C ATOM 188 OD1 ASP A 13 5.432 4.194 2.487 1.00 70.42 O ATOM 189 OD2 ASP A 13 5.851 3.703 4.588 1.00 62.03 O ATOM 0 H ASP A 13 5.666 0.886 0.529 1.00 14.15 H new ATOM 0 HA ASP A 13 7.393 3.162 1.283 1.00 15.42 H new ATOM 0 HB2 ASP A 13 5.773 1.323 3.038 1.00 72.41 H new ATOM 0 HB3 ASP A 13 7.335 1.878 3.608 1.00 72.41 H new TER 194 ASP A 13