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 Set 1.1: A 1 GLY N :NH3+ -170:sc= 0.633 (180deg=-0.0757) USER MOD Set 1.2: A 4 SER OG : rot -160:sc= 0.567 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.994 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.500 5.754 1.001 1.00 0.00 N ATOM 2 CA GLY A 1 4.128 5.958 1.530 1.00 0.00 C ATOM 3 C GLY A 1 3.319 4.678 1.533 1.00 0.00 C ATOM 4 O GLY A 1 3.851 3.600 1.253 1.00 0.00 O ATOM 0 H1 GLY A 1 6.069 6.607 1.173 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.940 4.942 1.480 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.454 5.569 -0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.187 6.351 2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.616 6.708 0.927 1.00 0.00 H new ATOM 10 N CYS A 2 2.023 4.792 1.806 1.00 0.00 N ATOM 11 CA CYS A 2 1.141 3.631 1.820 1.00 0.00 C ATOM 12 C CYS A 2 0.956 3.059 0.414 1.00 0.00 C ATOM 13 O CYS A 2 0.802 1.850 0.247 1.00 0.00 O ATOM 14 CB CYS A 2 -0.213 3.996 2.430 1.00 0.00 C ATOM 15 SG CYS A 2 -1.538 2.794 2.083 1.00 0.00 S ATOM 0 H CYS A 2 1.561 5.676 2.020 1.00 0.00 H new ATOM 0 HA CYS A 2 1.608 2.863 2.436 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.098 4.092 3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.517 4.973 2.054 1.00 0.00 H new ATOM 20 N CYS A 3 1.058 3.913 -0.601 1.00 0.00 N ATOM 21 CA CYS A 3 0.970 3.456 -1.987 1.00 0.00 C ATOM 22 C CYS A 3 2.289 2.831 -2.438 1.00 0.00 C ATOM 23 O CYS A 3 2.383 2.278 -3.532 1.00 0.00 O ATOM 24 CB CYS A 3 0.607 4.615 -2.919 1.00 0.00 C ATOM 25 SG CYS A 3 -0.944 5.467 -2.486 1.00 0.00 S ATOM 0 H CYS A 3 1.200 4.917 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 3 0.185 2.701 -2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.421 5.340 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.527 4.236 -3.938 1.00 0.00 H new ATOM 30 N SER A 4 3.318 2.965 -1.605 1.00 0.00 N ATOM 31 CA SER A 4 4.640 2.449 -1.933 1.00 0.00 C ATOM 32 C SER A 4 4.888 1.110 -1.244 1.00 0.00 C ATOM 33 O SER A 4 5.829 0.394 -1.583 1.00 0.00 O ATOM 34 CB SER A 4 5.711 3.449 -1.506 1.00 0.00 C ATOM 35 OG SER A 4 5.316 4.778 -1.806 1.00 0.00 O ATOM 0 H SER A 4 3.259 3.427 -0.698 1.00 0.00 H new ATOM 0 HA SER A 4 4.689 2.300 -3.012 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.896 3.354 -0.436 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.649 3.221 -2.013 1.00 0.00 H new ATOM 0 HG SER A 4 6.106 5.357 -1.827 1.00 0.00 H new ATOM 41 N THR A 5 4.046 0.778 -0.277 1.00 0.00 N ATOM 42 CA THR A 5 4.185 -0.476 0.439 1.00 0.00 C ATOM 43 C THR A 5 3.037 -1.413 0.083 1.00 0.00 C ATOM 44 O THR A 5 1.863 -1.040 0.177 1.00 0.00 O ATOM 45 CB THR A 5 4.265 -0.231 1.955 1.00 0.00 C ATOM 46 OG1 THR A 5 4.325 -1.456 2.667 1.00 0.00 O ATOM 47 CG2 THR A 5 3.110 0.571 2.513 1.00 0.00 C ATOM 0 H THR A 5 3.264 1.358 0.027 1.00 0.00 H new ATOM 0 HA THR A 5 5.117 -0.954 0.137 1.00 0.00 H new ATOM 0 HB THR A 5 5.177 0.350 2.091 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.377 -1.273 3.628 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.242 0.700 3.587 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.080 1.548 2.032 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.175 0.044 2.323 1.00 0.00 H new ATOM 55 N PRO A 6 3.374 -2.600 -0.452 1.00 0.00 N ATOM 56 CA PRO A 6 2.386 -3.564 -0.946 1.00 0.00 C ATOM 57 C PRO A 6 1.222 -3.833 0.022 1.00 0.00 C ATOM 58 O PRO A 6 0.071 -3.752 -0.392 1.00 0.00 O ATOM 59 CB PRO A 6 3.216 -4.826 -1.185 1.00 0.00 C ATOM 60 CG PRO A 6 4.583 -4.324 -1.499 1.00 0.00 C ATOM 61 CD PRO A 6 4.758 -3.050 -0.715 1.00 0.00 C ATOM 0 HA PRO A 6 1.881 -3.188 -1.836 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.222 -5.469 -0.305 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.812 -5.416 -2.008 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.340 -5.058 -1.221 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.694 -4.141 -2.568 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.304 -3.223 0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.319 -2.306 -1.281 1.00 0.00 H new ATOM 69 N PRO A 7 1.475 -4.170 1.315 1.00 0.00 N ATOM 70 CA PRO A 7 0.398 -4.506 2.268 1.00 0.00 C ATOM 71 C PRO A 7 -0.634 -3.393 2.460 1.00 0.00 C ATOM 72 O PRO A 7 -1.750 -3.654 2.907 1.00 0.00 O ATOM 73 CB PRO A 7 1.141 -4.753 3.587 1.00 0.00 C ATOM 74 CG PRO A 7 2.525 -5.117 3.181 1.00 0.00 C ATOM 75 CD PRO A 7 2.808 -4.319 1.940 1.00 0.00 C ATOM 0 HA PRO A 7 -0.179 -5.356 1.904 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.135 -3.864 4.217 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.674 -5.553 4.160 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.239 -4.881 3.970 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.607 -6.186 2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.251 -3.352 2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.505 -4.836 1.281 1.00 0.00 H new ATOM 83 N CYS A 8 -0.270 -2.164 2.128 1.00 0.00 N ATOM 84 CA CYS A 8 -1.170 -1.028 2.306 1.00 0.00 C ATOM 85 C CYS A 8 -1.734 -0.599 0.969 1.00 0.00 C ATOM 86 O CYS A 8 -2.817 -0.018 0.889 1.00 0.00 O ATOM 87 CB CYS A 8 -0.416 0.126 2.976 1.00 0.00 C ATOM 88 SG CYS A 8 -1.470 1.468 3.614 1.00 0.00 S ATOM 0 H CYS A 8 0.640 -1.925 1.734 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.001 -1.320 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.174 -0.275 3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.287 0.547 2.257 1.00 0.00 H new ATOM 93 N ALA A 9 -1.049 -0.989 -0.087 1.00 0.00 N ATOM 94 CA ALA A 9 -1.510 -0.717 -1.429 1.00 0.00 C ATOM 95 C ALA A 9 -2.501 -1.777 -1.890 1.00 0.00 C ATOM 96 O ALA A 9 -3.213 -1.578 -2.874 1.00 0.00 O ATOM 97 CB ALA A 9 -0.326 -0.633 -2.370 1.00 0.00 C ATOM 0 H ALA A 9 -0.166 -1.498 -0.038 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.030 0.241 -1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.678 -0.428 -3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.339 0.168 -2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.215 -1.579 -2.360 1.00 0.00 H new ATOM 103 N VAL A 10 -2.618 -2.860 -1.117 1.00 0.00 N ATOM 104 CA VAL A 10 -3.606 -3.894 -1.415 1.00 0.00 C ATOM 105 C VAL A 10 -5.001 -3.390 -1.087 1.00 0.00 C ATOM 106 O VAL A 10 -5.956 -3.670 -1.810 1.00 0.00 O ATOM 107 CB VAL A 10 -3.348 -5.213 -0.641 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.412 -6.254 -0.959 1.00 0.00 C ATOM 109 CG2 VAL A 10 -1.976 -5.774 -0.956 1.00 0.00 C ATOM 0 H VAL A 10 -2.048 -3.040 -0.291 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.518 -4.113 -2.479 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.394 -4.977 0.422 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.205 -7.168 -0.402 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.392 -5.871 -0.676 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.402 -6.470 -2.027 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.824 -6.698 -0.399 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.903 -5.978 -2.024 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.213 -5.050 -0.672 1.00 0.00 H new ATOM 119 N LEU A 11 -5.092 -2.588 -0.027 1.00 0.00 N ATOM 120 CA LEU A 11 -6.352 -1.966 0.362 1.00 0.00 C ATOM 121 C LEU A 11 -6.927 -1.186 -0.803 1.00 0.00 C ATOM 122 O LEU A 11 -7.936 -1.561 -1.398 1.00 0.00 O ATOM 123 CB LEU A 11 -6.130 -1.015 1.530 1.00 0.00 C ATOM 124 CG LEU A 11 -5.642 -1.694 2.787 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.049 -0.685 3.756 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.769 -2.467 3.447 1.00 0.00 C ATOM 0 H LEU A 11 -4.304 -2.355 0.578 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.047 -2.752 0.658 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.406 -0.255 1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.064 -0.498 1.747 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.857 -2.397 2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.705 -1.200 4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.208 -0.178 3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.808 0.048 4.028 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.398 -2.950 4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.577 -1.783 3.706 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.142 -3.225 2.758 1.00 0.00 H new ATOM 138 N TYR A 12 -6.213 -0.117 -1.114 1.00 0.00 N ATOM 139 CA TYR A 12 -6.525 0.813 -2.192 1.00 0.00 C ATOM 140 C TYR A 12 -5.729 2.064 -1.901 1.00 0.00 C ATOM 141 O TYR A 12 -6.304 3.097 -1.556 1.00 0.00 O ATOM 142 CB TYR A 12 -8.025 1.148 -2.246 1.00 0.00 C ATOM 143 CG TYR A 12 -8.485 1.709 -3.574 1.00 0.00 C ATOM 144 CD1 TYR A 12 -8.129 1.096 -4.768 1.00 0.00 C ATOM 145 CD2 TYR A 12 -9.281 2.846 -3.632 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.551 1.599 -5.982 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.708 3.355 -4.845 1.00 0.00 C ATOM 148 CZ TYR A 12 -9.339 2.729 -6.014 1.00 0.00 C ATOM 149 OH TYR A 12 -9.764 3.231 -7.222 1.00 0.00 O ATOM 0 H TYR A 12 -5.367 0.139 -0.604 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.273 0.374 -3.157 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.596 0.246 -2.028 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -8.254 1.868 -1.461 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.511 0.210 -4.746 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.571 3.340 -2.716 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.265 1.110 -6.902 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -10.328 4.239 -4.875 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.311 4.030 -7.070 1.00 0.00 H new ATOM 159 N CYS A 13 -4.432 1.841 -1.675 1.00 0.00 N ATOM 160 CA CYS A 13 -3.600 2.831 -1.007 1.00 0.00 C ATOM 161 C CYS A 13 -4.109 3.029 0.416 1.00 0.00 C ATOM 162 O CYS A 13 -4.090 4.138 0.950 1.00 0.00 O ATOM 163 CB CYS A 13 -3.573 4.167 -1.757 1.00 0.00 C ATOM 164 SG CYS A 13 -2.401 4.216 -3.148 1.00 0.00 S ATOM 0 H CYS A 13 -3.942 0.988 -1.945 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.575 2.460 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.574 4.381 -2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.319 4.961 -1.054 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.578 1.948 1.041 1.00 0.00 N TER 172 NH2 A 14