USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0741 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.753 7.360 2.843 1.00 0.00 N ATOM 2 CA GLY A 1 3.905 6.482 1.655 1.00 0.00 C ATOM 3 C GLY A 1 3.265 5.126 1.860 1.00 0.00 C ATOM 4 O GLY A 1 3.938 4.161 2.223 1.00 0.00 O ATOM 0 H1 GLY A 1 4.206 8.277 2.657 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.742 7.507 3.039 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.204 6.912 3.666 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.456 6.966 0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.965 6.352 1.435 1.00 0.00 H new ATOM 10 N CYS A 2 1.964 5.038 1.620 1.00 0.00 N ATOM 11 CA CYS A 2 1.251 3.782 1.792 1.00 0.00 C ATOM 12 C CYS A 2 0.890 3.174 0.439 1.00 0.00 C ATOM 13 O CYS A 2 0.392 2.052 0.362 1.00 0.00 O ATOM 14 CB CYS A 2 -0.008 3.990 2.639 1.00 0.00 C ATOM 15 SG CYS A 2 -0.255 2.718 3.922 1.00 0.00 S ATOM 0 H CYS A 2 1.384 5.817 1.307 1.00 0.00 H new ATOM 0 HA CYS A 2 1.908 3.087 2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.045 4.968 3.117 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.878 4.003 1.982 1.00 0.00 H new ATOM 20 N CYS A 3 1.206 3.889 -0.634 1.00 0.00 N ATOM 21 CA CYS A 3 0.955 3.392 -1.985 1.00 0.00 C ATOM 22 C CYS A 3 2.075 2.458 -2.428 1.00 0.00 C ATOM 23 O CYS A 3 1.845 1.493 -3.156 1.00 0.00 O ATOM 24 CB CYS A 3 0.839 4.546 -2.987 1.00 0.00 C ATOM 25 SG CYS A 3 -0.633 5.613 -2.798 1.00 0.00 S ATOM 0 H CYS A 3 1.636 4.813 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 3 0.011 2.847 -1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.730 5.168 -2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.837 4.130 -3.994 1.00 0.00 H new ATOM 30 N SER A 4 3.303 2.809 -2.058 1.00 0.00 N ATOM 31 CA SER A 4 4.480 2.075 -2.507 1.00 0.00 C ATOM 32 C SER A 4 4.694 0.794 -1.706 1.00 0.00 C ATOM 33 O SER A 4 5.524 -0.041 -2.070 1.00 0.00 O ATOM 34 CB SER A 4 5.720 2.961 -2.387 1.00 0.00 C ATOM 35 OG SER A 4 5.490 4.244 -2.950 1.00 0.00 O ATOM 0 H SER A 4 3.508 3.599 -1.447 1.00 0.00 H new ATOM 0 HA SER A 4 4.315 1.797 -3.548 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.996 3.065 -1.338 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.561 2.485 -2.891 1.00 0.00 H new ATOM 0 HG SER A 4 6.298 4.791 -2.859 1.00 0.00 H new ATOM 41 N THR A 5 3.948 0.631 -0.622 1.00 0.00 N ATOM 42 CA THR A 5 4.087 -0.550 0.215 1.00 0.00 C ATOM 43 C THR A 5 2.977 -1.555 -0.088 1.00 0.00 C ATOM 44 O THR A 5 1.791 -1.231 -0.002 1.00 0.00 O ATOM 45 CB THR A 5 4.108 -0.156 1.704 1.00 0.00 C ATOM 46 OG1 THR A 5 4.043 -1.300 2.540 1.00 0.00 O ATOM 47 CG2 THR A 5 2.988 0.774 2.111 1.00 0.00 C ATOM 0 H THR A 5 3.245 1.298 -0.304 1.00 0.00 H new ATOM 0 HA THR A 5 5.038 -1.032 -0.012 1.00 0.00 H new ATOM 0 HB THR A 5 5.053 0.372 1.832 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.060 -1.020 3.479 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.073 1.004 3.173 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.053 1.696 1.534 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.028 0.294 1.920 1.00 0.00 H new ATOM 55 N PRO A 6 3.361 -2.759 -0.556 1.00 0.00 N ATOM 56 CA PRO A 6 2.413 -3.801 -0.981 1.00 0.00 C ATOM 57 C PRO A 6 1.287 -4.094 0.027 1.00 0.00 C ATOM 58 O PRO A 6 0.122 -4.120 -0.361 1.00 0.00 O ATOM 59 CB PRO A 6 3.305 -5.027 -1.176 1.00 0.00 C ATOM 60 CG PRO A 6 4.634 -4.466 -1.543 1.00 0.00 C ATOM 61 CD PRO A 6 4.763 -3.164 -0.798 1.00 0.00 C ATOM 0 HA PRO A 6 1.870 -3.490 -1.874 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.364 -5.624 -0.266 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.919 -5.678 -1.960 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.435 -5.152 -1.268 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.705 -4.307 -2.619 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.311 -3.290 0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.300 -2.418 -1.384 1.00 0.00 H new ATOM 69 N PRO A 7 1.592 -4.338 1.330 1.00 0.00 N ATOM 70 CA PRO A 7 0.561 -4.677 2.327 1.00 0.00 C ATOM 71 C PRO A 7 -0.461 -3.565 2.563 1.00 0.00 C ATOM 72 O PRO A 7 -1.457 -3.770 3.259 1.00 0.00 O ATOM 73 CB PRO A 7 1.357 -4.930 3.610 1.00 0.00 C ATOM 74 CG PRO A 7 2.661 -4.250 3.397 1.00 0.00 C ATOM 75 CD PRO A 7 2.942 -4.360 1.930 1.00 0.00 C ATOM 0 HA PRO A 7 -0.030 -5.527 1.988 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.840 -4.527 4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.493 -5.997 3.786 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.614 -3.207 3.709 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.449 -4.723 3.983 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.556 -3.533 1.574 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.476 -5.279 1.689 1.00 0.00 H new ATOM 83 N CYS A 8 -0.228 -2.396 1.988 1.00 0.00 N ATOM 84 CA CYS A 8 -1.150 -1.286 2.157 1.00 0.00 C ATOM 85 C CYS A 8 -1.783 -0.912 0.829 1.00 0.00 C ATOM 86 O CYS A 8 -2.938 -0.487 0.774 1.00 0.00 O ATOM 87 CB CYS A 8 -0.427 -0.082 2.762 1.00 0.00 C ATOM 88 SG CYS A 8 -1.493 1.367 3.051 1.00 0.00 S ATOM 0 H CYS A 8 0.584 -2.193 1.405 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.941 -1.595 2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.023 -0.382 3.708 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.388 0.208 2.099 1.00 0.00 H new ATOM 93 N ALA A 9 -1.038 -1.117 -0.245 1.00 0.00 N ATOM 94 CA ALA A 9 -1.523 -0.823 -1.582 1.00 0.00 C ATOM 95 C ALA A 9 -2.616 -1.800 -2.009 1.00 0.00 C ATOM 96 O ALA A 9 -3.367 -1.525 -2.943 1.00 0.00 O ATOM 97 CB ALA A 9 -0.372 -0.845 -2.567 1.00 0.00 C ATOM 0 H ALA A 9 -0.089 -1.489 -0.215 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.963 0.174 -1.571 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.745 -0.624 -3.567 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.366 -0.096 -2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.092 -1.831 -2.563 1.00 0.00 H new ATOM 103 N VAL A 10 -2.758 -2.897 -1.271 1.00 0.00 N ATOM 104 CA VAL A 10 -3.818 -3.865 -1.548 1.00 0.00 C ATOM 105 C VAL A 10 -5.177 -3.296 -1.148 1.00 0.00 C ATOM 106 O VAL A 10 -6.182 -3.529 -1.822 1.00 0.00 O ATOM 107 CB VAL A 10 -3.577 -5.204 -0.808 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.695 -6.199 -1.088 1.00 0.00 C ATOM 109 CG2 VAL A 10 -2.238 -5.803 -1.206 1.00 0.00 C ATOM 0 H VAL A 10 -2.158 -3.138 -0.482 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.807 -4.061 -2.620 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.567 -4.992 0.261 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.497 -7.129 -0.555 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.645 -5.783 -0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.745 -6.399 -2.158 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.088 -6.743 -0.675 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.227 -5.987 -2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.438 -5.109 -0.948 1.00 0.00 H new ATOM 119 N LEU A 11 -5.182 -2.502 -0.082 1.00 0.00 N ATOM 120 CA LEU A 11 -6.396 -1.847 0.385 1.00 0.00 C ATOM 121 C LEU A 11 -6.926 -0.896 -0.676 1.00 0.00 C ATOM 122 O LEU A 11 -8.005 -1.088 -1.237 1.00 0.00 O ATOM 123 CB LEU A 11 -6.106 -1.061 1.656 1.00 0.00 C ATOM 124 CG LEU A 11 -5.553 -1.912 2.776 1.00 0.00 C ATOM 125 CD1 LEU A 11 -4.832 -1.058 3.803 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.661 -2.716 3.435 1.00 0.00 C ATOM 0 H LEU A 11 -4.353 -2.297 0.476 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.144 -2.613 0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.395 -0.267 1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.024 -0.580 1.994 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.831 -2.606 2.346 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.444 -1.695 4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.006 -0.532 3.324 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.527 -0.333 4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.242 -3.322 4.239 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.409 -2.037 3.844 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.128 -3.367 2.695 1.00 0.00 H new ATOM 138 N TYR A 12 -6.121 0.131 -0.911 1.00 0.00 N ATOM 139 CA TYR A 12 -6.384 1.203 -1.863 1.00 0.00 C ATOM 140 C TYR A 12 -5.359 2.282 -1.577 1.00 0.00 C ATOM 141 O TYR A 12 -5.707 3.371 -1.118 1.00 0.00 O ATOM 142 CB TYR A 12 -7.804 1.765 -1.703 1.00 0.00 C ATOM 143 CG TYR A 12 -8.224 2.718 -2.803 1.00 0.00 C ATOM 144 CD1 TYR A 12 -8.006 2.412 -4.141 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.847 3.921 -2.501 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.397 3.278 -5.144 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.240 4.792 -3.497 1.00 0.00 C ATOM 148 CZ TYR A 12 -9.014 4.467 -4.817 1.00 0.00 C ATOM 149 OH TYR A 12 -9.402 5.335 -5.811 1.00 0.00 O ATOM 0 H TYR A 12 -5.232 0.245 -0.425 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.311 0.833 -2.886 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.509 0.935 -1.669 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.872 2.281 -0.745 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.523 1.482 -4.401 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.027 4.180 -1.468 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.220 3.025 -6.179 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.723 5.724 -3.243 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.822 6.124 -5.410 1.00 0.00 H new ATOM 159 N CYS A 13 -4.102 1.836 -1.539 1.00 0.00 N ATOM 160 CA CYS A 13 -3.020 2.628 -0.971 1.00 0.00 C ATOM 161 C CYS A 13 -3.235 2.746 0.535 1.00 0.00 C ATOM 162 O CYS A 13 -2.737 3.661 1.188 1.00 0.00 O ATOM 163 CB CYS A 13 -2.933 4.011 -1.625 1.00 0.00 C ATOM 164 SG CYS A 13 -1.514 5.009 -1.074 1.00 0.00 S ATOM 0 H CYS A 13 -3.812 0.926 -1.898 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.071 2.128 -1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.877 3.886 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.852 4.559 -1.414 1.00 0.00 H new HETATM 169 N NH2 A 14 -3.993 1.810 1.105 1.00 0.00 N TER 172 NH2 A 14