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+ -179:sc= 1.25 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -110:sc= 1.04 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.314 0.175 -2.398 1.00 0.00 N ATOM 2 CA GLY A 1 -6.700 1.071 -3.405 1.00 0.00 C ATOM 3 C GLY A 1 -5.684 0.336 -4.247 1.00 0.00 C ATOM 4 O GLY A 1 -5.921 -0.801 -4.646 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.019 0.704 -1.847 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.777 -0.622 -2.879 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.577 -0.187 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.477 1.485 -4.048 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.220 1.911 -2.903 1.00 0.00 H new ATOM 10 N CYS A 2 -4.552 0.974 -4.501 1.00 0.00 N ATOM 11 CA CYS A 2 -3.490 0.366 -5.292 1.00 0.00 C ATOM 12 C CYS A 2 -2.572 -0.456 -4.397 1.00 0.00 C ATOM 13 O CYS A 2 -2.785 -1.651 -4.205 1.00 0.00 O ATOM 14 CB CYS A 2 -2.704 1.453 -6.027 1.00 0.00 C ATOM 15 SG CYS A 2 -3.086 3.140 -5.453 1.00 0.00 S ATOM 0 H CYS A 2 -4.343 1.916 -4.170 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.931 -0.303 -6.031 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.637 1.267 -5.900 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.915 1.384 -7.094 1.00 0.00 H new ATOM 20 N CYS A 3 -1.563 0.193 -3.832 1.00 0.00 N ATOM 21 CA CYS A 3 -0.620 -0.477 -2.940 1.00 0.00 C ATOM 22 C CYS A 3 -1.199 -0.670 -1.548 1.00 0.00 C ATOM 23 O CYS A 3 -0.550 -0.390 -0.545 1.00 0.00 O ATOM 24 CB CYS A 3 0.690 0.304 -2.856 1.00 0.00 C ATOM 25 SG CYS A 3 1.984 -0.255 -4.004 1.00 0.00 S ATOM 0 H CYS A 3 -1.374 1.185 -3.975 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.423 -1.463 -3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.482 1.357 -3.049 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.073 0.236 -1.838 1.00 0.00 H new ATOM 30 N SER A 4 -2.411 -1.175 -1.501 1.00 0.00 N ATOM 31 CA SER A 4 -3.085 -1.440 -0.244 1.00 0.00 C ATOM 32 C SER A 4 -2.616 -2.774 0.331 1.00 0.00 C ATOM 33 O SER A 4 -2.822 -3.071 1.505 1.00 0.00 O ATOM 34 CB SER A 4 -4.596 -1.447 -0.460 1.00 0.00 C ATOM 35 OG SER A 4 -5.048 -0.173 -0.903 1.00 0.00 O ATOM 0 H SER A 4 -2.958 -1.414 -2.328 1.00 0.00 H new ATOM 0 HA SER A 4 -2.839 -0.654 0.469 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.859 -2.207 -1.195 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.100 -1.714 0.469 1.00 0.00 H new ATOM 0 HG SER A 4 -5.569 0.255 -0.192 1.00 0.00 H new ATOM 41 N THR A 5 -1.985 -3.569 -0.518 1.00 0.00 N ATOM 42 CA THR A 5 -1.479 -4.867 -0.124 1.00 0.00 C ATOM 43 C THR A 5 0.042 -4.825 0.049 1.00 0.00 C ATOM 44 O THR A 5 0.761 -4.316 -0.813 1.00 0.00 O ATOM 45 CB THR A 5 -1.861 -5.924 -1.182 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.276 -5.877 -1.411 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.464 -7.326 -0.741 1.00 0.00 C ATOM 0 H THR A 5 -1.811 -3.331 -1.495 1.00 0.00 H new ATOM 0 HA THR A 5 -1.927 -5.138 0.832 1.00 0.00 H new ATOM 0 HB THR A 5 -1.322 -5.695 -2.101 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.521 -6.546 -2.084 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.748 -8.044 -1.510 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.386 -7.367 -0.587 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.973 -7.572 0.191 1.00 0.00 H new ATOM 55 N PRO A 6 0.547 -5.355 1.176 1.00 0.00 N ATOM 56 CA PRO A 6 1.984 -5.386 1.470 1.00 0.00 C ATOM 57 C PRO A 6 2.743 -6.287 0.491 1.00 0.00 C ATOM 58 O PRO A 6 2.139 -7.118 -0.185 1.00 0.00 O ATOM 59 CB PRO A 6 2.057 -5.961 2.894 1.00 0.00 C ATOM 60 CG PRO A 6 0.672 -5.855 3.437 1.00 0.00 C ATOM 61 CD PRO A 6 -0.242 -5.964 2.255 1.00 0.00 C ATOM 0 HA PRO A 6 2.441 -4.401 1.379 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.396 -6.997 2.882 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.763 -5.402 3.508 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.474 -6.648 4.158 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.528 -4.908 3.956 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.496 -7.001 2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.180 -5.434 2.419 1.00 0.00 H new ATOM 69 N PRO A 7 4.073 -6.130 0.387 1.00 0.00 N ATOM 70 CA PRO A 7 4.855 -5.172 1.151 1.00 0.00 C ATOM 71 C PRO A 7 5.210 -3.914 0.365 1.00 0.00 C ATOM 72 O PRO A 7 6.375 -3.671 0.051 1.00 0.00 O ATOM 73 CB PRO A 7 6.110 -5.987 1.454 1.00 0.00 C ATOM 74 CG PRO A 7 6.258 -6.931 0.289 1.00 0.00 C ATOM 75 CD PRO A 7 4.956 -6.903 -0.487 1.00 0.00 C ATOM 0 HA PRO A 7 4.321 -4.792 2.022 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.984 -5.343 1.552 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.009 -6.532 2.392 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.090 -6.628 -0.347 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.475 -7.940 0.638 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.076 -6.429 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.570 -7.907 -0.666 1.00 0.00 H new ATOM 83 N CYS A 8 4.211 -3.111 0.059 1.00 0.00 N ATOM 84 CA CYS A 8 4.445 -1.876 -0.674 1.00 0.00 C ATOM 85 C CYS A 8 4.745 -0.749 0.287 1.00 0.00 C ATOM 86 O CYS A 8 4.421 -0.812 1.474 1.00 0.00 O ATOM 87 CB CYS A 8 3.259 -1.499 -1.551 1.00 0.00 C ATOM 88 SG CYS A 8 3.646 -0.262 -2.838 1.00 0.00 S ATOM 0 H CYS A 8 3.236 -3.286 0.302 1.00 0.00 H new ATOM 0 HA CYS A 8 5.302 -2.043 -1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.875 -2.399 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.461 -1.111 -0.918 1.00 0.00 H new ATOM 93 N ALA A 9 5.368 0.272 -0.246 1.00 0.00 N ATOM 94 CA ALA A 9 5.742 1.443 0.530 1.00 0.00 C ATOM 95 C ALA A 9 4.554 2.372 0.706 1.00 0.00 C ATOM 96 O ALA A 9 4.371 2.983 1.757 1.00 0.00 O ATOM 97 CB ALA A 9 6.895 2.175 -0.142 1.00 0.00 C ATOM 0 H ALA A 9 5.633 0.321 -1.230 1.00 0.00 H new ATOM 0 HA ALA A 9 6.066 1.113 1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.165 3.050 0.450 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.754 1.509 -0.217 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.593 2.491 -1.140 1.00 0.00 H new ATOM 103 N VAL A 10 3.745 2.473 -0.334 1.00 0.00 N ATOM 104 CA VAL A 10 2.571 3.334 -0.295 1.00 0.00 C ATOM 105 C VAL A 10 1.347 2.545 0.139 1.00 0.00 C ATOM 106 O VAL A 10 0.406 2.374 -0.632 1.00 0.00 O ATOM 107 CB VAL A 10 2.275 3.991 -1.658 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.464 5.266 -1.476 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.560 4.271 -2.426 1.00 0.00 C ATOM 0 H VAL A 10 3.876 1.973 -1.213 1.00 0.00 H new ATOM 0 HA VAL A 10 2.791 4.122 0.425 1.00 0.00 H new ATOM 0 HB VAL A 10 1.683 3.290 -2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.266 5.714 -2.450 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.519 5.029 -0.987 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.025 5.969 -0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.319 4.734 -3.383 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.191 4.944 -1.846 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.091 3.335 -2.600 1.00 0.00 H new ATOM 119 N LEU A 11 1.372 2.057 1.370 1.00 0.00 N ATOM 120 CA LEU A 11 0.267 1.273 1.912 1.00 0.00 C ATOM 121 C LEU A 11 -1.047 2.049 1.830 1.00 0.00 C ATOM 122 O LEU A 11 -2.123 1.467 1.685 1.00 0.00 O ATOM 123 CB LEU A 11 0.545 0.854 3.365 1.00 0.00 C ATOM 124 CG LEU A 11 0.581 1.984 4.405 1.00 0.00 C ATOM 125 CD1 LEU A 11 0.430 1.414 5.807 1.00 0.00 C ATOM 126 CD2 LEU A 11 1.875 2.781 4.306 1.00 0.00 C ATOM 0 H LEU A 11 2.149 2.190 2.017 1.00 0.00 H new ATOM 0 HA LEU A 11 0.176 0.372 1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.218 0.136 3.666 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.502 0.332 3.393 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.252 2.656 4.199 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.457 2.225 6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.521 0.888 5.885 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.246 0.720 6.007 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.872 3.574 5.054 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.724 2.120 4.481 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.956 3.221 3.312 1.00 0.00 H new ATOM 138 N TYR A 12 -0.951 3.370 1.904 1.00 0.00 N ATOM 139 CA TYR A 12 -2.129 4.225 1.827 1.00 0.00 C ATOM 140 C TYR A 12 -2.278 4.782 0.419 1.00 0.00 C ATOM 141 O TYR A 12 -2.432 5.984 0.207 1.00 0.00 O ATOM 142 CB TYR A 12 -2.044 5.352 2.863 1.00 0.00 C ATOM 143 CG TYR A 12 -3.346 6.100 3.069 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.546 5.418 3.229 1.00 0.00 C ATOM 145 CD2 TYR A 12 -3.370 7.489 3.104 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.734 6.098 3.419 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.554 8.176 3.292 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.733 7.477 3.449 1.00 0.00 C ATOM 149 OH TYR A 12 -6.914 8.157 3.636 1.00 0.00 O ATOM 0 H TYR A 12 -0.071 3.873 2.017 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.014 3.630 2.054 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.724 4.932 3.816 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.276 6.060 2.552 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.550 4.338 3.204 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.449 8.040 2.982 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.658 5.553 3.543 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.556 9.256 3.316 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.740 9.121 3.633 1.00 0.00 H new ATOM 159 N CYS A 13 -2.224 3.884 -0.543 1.00 0.00 N ATOM 160 CA CYS A 13 -2.346 4.251 -1.944 1.00 0.00 C ATOM 161 C CYS A 13 -3.815 4.278 -2.354 1.00 0.00 C ATOM 162 O CYS A 13 -4.442 3.227 -2.535 1.00 0.00 O ATOM 163 CB CYS A 13 -1.566 3.265 -2.813 1.00 0.00 C ATOM 164 SG CYS A 13 -1.374 3.765 -4.557 1.00 0.00 S ATOM 0 H CYS A 13 -2.095 2.885 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.928 5.248 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.576 3.125 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.068 2.298 -2.780 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.367 5.473 -2.487 1.00 0.00 N TER 172 NH2 A 14