USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 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+ 131:sc= 0.0318 (180deg=0) USER MOD Single : A 4 SER OG : rot 29:sc= 0.302 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.41 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.905 5.469 1.745 1.00 0.00 N ATOM 2 CA GLY A 1 4.475 5.781 1.497 1.00 0.00 C ATOM 3 C GLY A 1 3.611 4.540 1.515 1.00 0.00 C ATOM 4 O GLY A 1 4.067 3.457 1.151 1.00 0.00 O ATOM 0 H1 GLY A 1 6.492 5.935 1.024 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.177 5.813 2.688 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.049 4.440 1.697 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.120 6.480 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.375 6.278 0.532 1.00 0.00 H new ATOM 10 N CYS A 2 2.358 4.696 1.927 1.00 0.00 N ATOM 11 CA CYS A 2 1.420 3.577 1.990 1.00 0.00 C ATOM 12 C CYS A 2 0.979 3.153 0.590 1.00 0.00 C ATOM 13 O CYS A 2 0.818 1.967 0.310 1.00 0.00 O ATOM 14 CB CYS A 2 0.209 3.961 2.849 1.00 0.00 C ATOM 15 SG CYS A 2 -1.147 2.743 2.843 1.00 0.00 S ATOM 0 H CYS A 2 1.965 5.589 2.224 1.00 0.00 H new ATOM 0 HA CYS A 2 1.923 2.726 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.542 4.109 3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.179 4.918 2.499 1.00 0.00 H new ATOM 20 N CYS A 3 0.841 4.119 -0.308 1.00 0.00 N ATOM 21 CA CYS A 3 0.455 3.828 -1.685 1.00 0.00 C ATOM 22 C CYS A 3 1.600 3.156 -2.443 1.00 0.00 C ATOM 23 O CYS A 3 1.411 2.628 -3.539 1.00 0.00 O ATOM 24 CB CYS A 3 0.031 5.118 -2.399 1.00 0.00 C ATOM 25 SG CYS A 3 -0.672 4.868 -4.066 1.00 0.00 S ATOM 0 H CYS A 3 0.990 5.109 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.390 3.140 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.705 5.634 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.897 5.775 -2.479 1.00 0.00 H new ATOM 30 N SER A 4 2.787 3.167 -1.848 1.00 0.00 N ATOM 31 CA SER A 4 3.953 2.556 -2.467 1.00 0.00 C ATOM 32 C SER A 4 4.477 1.372 -1.653 1.00 0.00 C ATOM 33 O SER A 4 5.628 0.958 -1.820 1.00 0.00 O ATOM 34 CB SER A 4 5.051 3.604 -2.653 1.00 0.00 C ATOM 35 OG SER A 4 5.176 4.427 -1.504 1.00 0.00 O ATOM 0 H SER A 4 2.966 3.592 -0.938 1.00 0.00 H new ATOM 0 HA SER A 4 3.651 2.170 -3.441 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.001 3.108 -2.853 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.825 4.221 -3.522 1.00 0.00 H new ATOM 0 HG SER A 4 4.903 3.923 -0.709 1.00 0.00 H new ATOM 41 N THR A 5 3.624 0.791 -0.816 1.00 0.00 N ATOM 42 CA THR A 5 4.003 -0.387 -0.048 1.00 0.00 C ATOM 43 C THR A 5 2.863 -1.410 -0.054 1.00 0.00 C ATOM 44 O THR A 5 1.710 -1.072 0.208 1.00 0.00 O ATOM 45 CB THR A 5 4.398 0.005 1.389 1.00 0.00 C ATOM 46 OG1 THR A 5 4.912 -1.106 2.101 1.00 0.00 O ATOM 47 CG2 THR A 5 3.259 0.574 2.205 1.00 0.00 C ATOM 0 H THR A 5 2.671 1.115 -0.653 1.00 0.00 H new ATOM 0 HA THR A 5 4.874 -0.847 -0.515 1.00 0.00 H new ATOM 0 HB THR A 5 5.154 0.780 1.261 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.156 -0.828 3.009 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.617 0.825 3.204 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.877 1.472 1.720 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.461 -0.165 2.281 1.00 0.00 H new ATOM 55 N PRO A 6 3.166 -2.661 -0.455 1.00 0.00 N ATOM 56 CA PRO A 6 2.171 -3.739 -0.588 1.00 0.00 C ATOM 57 C PRO A 6 1.211 -3.890 0.609 1.00 0.00 C ATOM 58 O PRO A 6 0.020 -4.108 0.393 1.00 0.00 O ATOM 59 CB PRO A 6 3.033 -4.989 -0.753 1.00 0.00 C ATOM 60 CG PRO A 6 4.274 -4.499 -1.414 1.00 0.00 C ATOM 61 CD PRO A 6 4.508 -3.106 -0.889 1.00 0.00 C ATOM 0 HA PRO A 6 1.495 -3.537 -1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.252 -5.451 0.210 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.530 -5.741 -1.360 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.119 -5.148 -1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.161 -4.493 -2.498 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.217 -3.105 -0.061 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.916 -2.452 -1.659 1.00 0.00 H new ATOM 69 N PRO A 7 1.704 -3.876 1.879 1.00 0.00 N ATOM 70 CA PRO A 7 0.857 -4.091 3.068 1.00 0.00 C ATOM 71 C PRO A 7 -0.479 -3.341 3.050 1.00 0.00 C ATOM 72 O PRO A 7 -1.471 -3.821 3.600 1.00 0.00 O ATOM 73 CB PRO A 7 1.731 -3.572 4.200 1.00 0.00 C ATOM 74 CG PRO A 7 3.117 -3.888 3.767 1.00 0.00 C ATOM 75 CD PRO A 7 3.131 -3.737 2.269 1.00 0.00 C ATOM 0 HA PRO A 7 0.561 -5.137 3.147 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.595 -2.501 4.349 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.489 -4.058 5.145 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.834 -3.213 4.233 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.395 -4.901 4.059 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.534 -2.770 1.969 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.750 -4.500 1.797 1.00 0.00 H new ATOM 83 N CYS A 8 -0.507 -2.150 2.465 1.00 0.00 N ATOM 84 CA CYS A 8 -1.732 -1.363 2.447 1.00 0.00 C ATOM 85 C CYS A 8 -2.084 -0.883 1.048 1.00 0.00 C ATOM 86 O CYS A 8 -3.196 -0.412 0.814 1.00 0.00 O ATOM 87 CB CYS A 8 -1.616 -0.178 3.411 1.00 0.00 C ATOM 88 SG CYS A 8 -0.232 0.946 3.058 1.00 0.00 S ATOM 0 H CYS A 8 0.291 -1.714 2.004 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.543 -2.012 2.777 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.546 0.390 3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.507 -0.560 4.426 1.00 0.00 H new ATOM 93 N ALA A 9 -1.190 -1.098 0.093 1.00 0.00 N ATOM 94 CA ALA A 9 -1.471 -0.737 -1.292 1.00 0.00 C ATOM 95 C ALA A 9 -2.499 -1.675 -1.907 1.00 0.00 C ATOM 96 O ALA A 9 -3.215 -1.293 -2.828 1.00 0.00 O ATOM 97 CB ALA A 9 -0.202 -0.738 -2.122 1.00 0.00 C ATOM 0 H ALA A 9 -0.273 -1.516 0.248 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.884 0.272 -1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.440 -0.466 -3.150 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.503 -0.017 -1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.244 -1.732 -2.104 1.00 0.00 H new ATOM 103 N VAL A 10 -2.608 -2.882 -1.356 1.00 0.00 N ATOM 104 CA VAL A 10 -3.579 -3.855 -1.849 1.00 0.00 C ATOM 105 C VAL A 10 -5.001 -3.434 -1.484 1.00 0.00 C ATOM 106 O VAL A 10 -5.950 -3.751 -2.200 1.00 0.00 O ATOM 107 CB VAL A 10 -3.294 -5.271 -1.299 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.231 -6.300 -1.915 1.00 0.00 C ATOM 109 CG2 VAL A 10 -1.847 -5.660 -1.551 1.00 0.00 C ATOM 0 H VAL A 10 -2.040 -3.208 -0.574 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.484 -3.885 -2.934 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.471 -5.252 -0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.006 -7.286 -1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.263 -6.038 -1.682 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.096 -6.314 -2.996 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.665 -6.660 -1.157 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.649 -5.651 -2.623 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.187 -4.949 -1.054 1.00 0.00 H new ATOM 119 N LEU A 11 -5.134 -2.656 -0.414 1.00 0.00 N ATOM 120 CA LEU A 11 -6.432 -2.121 -0.019 1.00 0.00 C ATOM 121 C LEU A 11 -6.923 -1.144 -1.073 1.00 0.00 C ATOM 122 O LEU A 11 -7.849 -1.422 -1.837 1.00 0.00 O ATOM 123 CB LEU A 11 -6.322 -1.396 1.320 1.00 0.00 C ATOM 124 CG LEU A 11 -5.577 -2.172 2.388 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.365 -1.319 3.627 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.319 -3.450 2.740 1.00 0.00 C ATOM 0 H LEU A 11 -4.361 -2.383 0.193 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.135 -2.948 0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.819 -0.442 1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.325 -1.172 1.683 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.599 -2.442 1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.829 -1.897 4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.783 -0.435 3.365 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.331 -1.012 4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.767 -3.991 3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.313 -3.203 3.114 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.411 -4.074 1.851 1.00 0.00 H new ATOM 138 N TYR A 12 -6.203 -0.037 -1.144 1.00 0.00 N ATOM 139 CA TYR A 12 -6.416 1.013 -2.122 1.00 0.00 C ATOM 140 C TYR A 12 -5.348 2.063 -1.893 1.00 0.00 C ATOM 141 O TYR A 12 -5.649 3.209 -1.546 1.00 0.00 O ATOM 142 CB TYR A 12 -7.813 1.631 -1.978 1.00 0.00 C ATOM 143 CG TYR A 12 -8.173 2.575 -3.102 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.879 2.255 -4.421 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.798 3.787 -2.846 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.196 3.115 -5.450 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.117 4.655 -3.871 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.815 4.312 -5.170 1.00 0.00 C ATOM 149 OH TYR A 12 -9.127 5.172 -6.194 1.00 0.00 O ATOM 0 H TYR A 12 -5.433 0.160 -0.505 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.352 0.605 -3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.553 0.832 -1.935 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.868 2.168 -1.031 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.394 1.316 -4.644 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.039 4.056 -1.828 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.960 2.851 -6.470 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.600 5.597 -3.656 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.561 5.971 -5.829 1.00 0.00 H new ATOM 159 N CYS A 13 -4.105 1.587 -1.835 1.00 0.00 N ATOM 160 CA CYS A 13 -2.987 2.408 -1.391 1.00 0.00 C ATOM 161 C CYS A 13 -3.182 2.825 0.062 1.00 0.00 C ATOM 162 O CYS A 13 -2.715 3.883 0.484 1.00 0.00 O ATOM 163 CB CYS A 13 -2.816 3.639 -2.286 1.00 0.00 C ATOM 164 SG CYS A 13 -1.946 3.298 -3.851 1.00 0.00 S ATOM 0 H CYS A 13 -3.850 0.633 -2.092 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.077 1.812 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.799 4.052 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.267 4.403 -1.735 1.00 0.00 H new HETATM 169 N NH2 A 14 -3.880 1.999 0.842 1.00 0.00 N TER 172 NH2 A 14