USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 Single : A 4 SER OG : rot 180:sc= 0 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 10 N CYS A 2 -4.231 1.009 -4.628 1.00 0.00 N ATOM 11 CA CYS A 2 -3.271 0.254 -5.405 1.00 0.00 C ATOM 12 C CYS A 2 -2.397 -0.584 -4.484 1.00 0.00 C ATOM 13 O CYS A 2 -2.591 -1.792 -4.353 1.00 0.00 O ATOM 14 CB CYS A 2 -2.429 1.201 -6.274 1.00 0.00 C ATOM 15 SG CYS A 2 -1.450 2.465 -5.377 1.00 0.00 S ATOM 0 HA CYS A 2 -3.802 -0.425 -6.072 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.745 0.600 -6.873 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.095 1.713 -6.968 1.00 0.00 H new ATOM 20 N CYS A 3 -1.453 0.065 -3.828 1.00 0.00 N ATOM 21 CA CYS A 3 -0.555 -0.609 -2.902 1.00 0.00 C ATOM 22 C CYS A 3 -1.196 -0.804 -1.541 1.00 0.00 C ATOM 23 O CYS A 3 -0.586 -0.548 -0.508 1.00 0.00 O ATOM 24 CB CYS A 3 0.755 0.161 -2.758 1.00 0.00 C ATOM 25 SG CYS A 3 1.998 -0.225 -4.027 1.00 0.00 S ATOM 0 H CYS A 3 -1.286 1.067 -3.919 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.342 -1.593 -3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.540 1.229 -2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.179 -0.049 -1.776 1.00 0.00 H new ATOM 30 N SER A 4 -2.415 -1.289 -1.555 1.00 0.00 N ATOM 31 CA SER A 4 -3.143 -1.564 -0.331 1.00 0.00 C ATOM 32 C SER A 4 -2.687 -2.899 0.245 1.00 0.00 C ATOM 33 O SER A 4 -2.942 -3.218 1.404 1.00 0.00 O ATOM 34 CB SER A 4 -4.644 -1.565 -0.606 1.00 0.00 C ATOM 35 OG SER A 4 -5.089 -0.262 -0.960 1.00 0.00 O ATOM 0 H SER A 4 -2.931 -1.504 -2.408 1.00 0.00 H new ATOM 0 HA SER A 4 -2.936 -0.784 0.402 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.871 -2.264 -1.411 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.181 -1.911 0.277 1.00 0.00 H new ATOM 0 HG SER A 4 -6.053 -0.282 -1.134 1.00 0.00 H new ATOM 41 N THR A 5 -1.999 -3.662 -0.589 1.00 0.00 N ATOM 42 CA THR A 5 -1.485 -4.955 -0.203 1.00 0.00 C ATOM 43 C THR A 5 0.023 -4.866 0.046 1.00 0.00 C ATOM 44 O THR A 5 0.775 -4.379 -0.803 1.00 0.00 O ATOM 45 CB THR A 5 -1.768 -5.995 -1.306 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.154 -5.935 -1.679 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.428 -7.404 -0.841 1.00 0.00 C ATOM 0 H THR A 5 -1.784 -3.398 -1.550 1.00 0.00 H new ATOM 0 HA THR A 5 -1.984 -5.267 0.715 1.00 0.00 H new ATOM 0 HB THR A 5 -1.139 -5.759 -2.164 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.333 -6.595 -2.381 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.639 -8.112 -1.642 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.371 -7.456 -0.580 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.030 -7.654 0.033 1.00 0.00 H new ATOM 55 N PRO A 6 0.482 -5.321 1.223 1.00 0.00 N ATOM 56 CA PRO A 6 1.899 -5.294 1.593 1.00 0.00 C ATOM 57 C PRO A 6 2.731 -6.247 0.732 1.00 0.00 C ATOM 58 O PRO A 6 2.188 -7.145 0.091 1.00 0.00 O ATOM 59 CB PRO A 6 1.905 -5.756 3.060 1.00 0.00 C ATOM 60 CG PRO A 6 0.487 -5.669 3.514 1.00 0.00 C ATOM 61 CD PRO A 6 -0.350 -5.893 2.290 1.00 0.00 C ATOM 0 HA PRO A 6 2.339 -4.307 1.448 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.283 -6.774 3.149 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.551 -5.122 3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.274 -6.419 4.276 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.278 -4.696 3.958 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.550 -6.952 2.124 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.316 -5.393 2.363 1.00 0.00 H new ATOM 69 N PRO A 7 4.061 -6.058 0.691 1.00 0.00 N ATOM 70 CA PRO A 7 4.773 -5.023 1.417 1.00 0.00 C ATOM 71 C PRO A 7 5.160 -3.831 0.545 1.00 0.00 C ATOM 72 O PRO A 7 6.336 -3.614 0.254 1.00 0.00 O ATOM 73 CB PRO A 7 6.019 -5.783 1.870 1.00 0.00 C ATOM 74 CG PRO A 7 6.249 -6.833 0.812 1.00 0.00 C ATOM 75 CD PRO A 7 5.013 -6.870 -0.065 1.00 0.00 C ATOM 0 HA PRO A 7 4.178 -4.580 2.215 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.877 -5.116 1.956 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.869 -6.237 2.849 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.133 -6.595 0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.425 -7.807 1.269 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.205 -6.454 -1.054 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.651 -7.887 -0.212 1.00 0.00 H new ATOM 83 N CYS A 8 4.175 -3.052 0.138 1.00 0.00 N ATOM 84 CA CYS A 8 4.442 -1.881 -0.685 1.00 0.00 C ATOM 85 C CYS A 8 4.711 -0.676 0.190 1.00 0.00 C ATOM 86 O CYS A 8 4.370 -0.650 1.372 1.00 0.00 O ATOM 87 CB CYS A 8 3.291 -1.573 -1.634 1.00 0.00 C ATOM 88 SG CYS A 8 3.711 -0.375 -2.949 1.00 0.00 S ATOM 0 H CYS A 8 3.191 -3.204 0.360 1.00 0.00 H new ATOM 0 HA CYS A 8 5.322 -2.106 -1.287 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.957 -2.502 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.452 -1.184 -1.057 1.00 0.00 H new ATOM 93 N ALA A 9 5.327 0.313 -0.416 1.00 0.00 N ATOM 94 CA ALA A 9 5.668 1.548 0.270 1.00 0.00 C ATOM 95 C ALA A 9 4.450 2.447 0.381 1.00 0.00 C ATOM 96 O ALA A 9 4.260 3.142 1.376 1.00 0.00 O ATOM 97 CB ALA A 9 6.794 2.265 -0.461 1.00 0.00 C ATOM 0 H ALA A 9 5.607 0.289 -1.396 1.00 0.00 H new ATOM 0 HA ALA A 9 6.008 1.304 1.276 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.039 3.188 0.064 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.674 1.622 -0.494 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.477 2.499 -1.477 1.00 0.00 H new ATOM 103 N VAL A 10 3.621 2.427 -0.649 1.00 0.00 N ATOM 104 CA VAL A 10 2.414 3.244 -0.665 1.00 0.00 C ATOM 105 C VAL A 10 1.240 2.465 -0.093 1.00 0.00 C ATOM 106 O VAL A 10 0.195 2.340 -0.734 1.00 0.00 O ATOM 107 CB VAL A 10 2.041 3.718 -2.083 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.248 5.017 -2.023 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.278 3.874 -2.957 1.00 0.00 C ATOM 0 H VAL A 10 3.759 1.857 -1.484 1.00 0.00 H new ATOM 0 HA VAL A 10 2.627 4.121 -0.054 1.00 0.00 H new ATOM 0 HB VAL A 10 1.411 2.954 -2.538 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.994 5.335 -3.034 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.333 4.859 -1.452 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.848 5.788 -1.540 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.981 4.209 -3.951 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.948 4.609 -2.511 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.791 2.916 -3.036 1.00 0.00 H new ATOM 119 N LEU A 11 1.424 1.929 1.107 1.00 0.00 N ATOM 120 CA LEU A 11 0.389 1.146 1.770 1.00 0.00 C ATOM 121 C LEU A 11 -0.902 1.950 1.915 1.00 0.00 C ATOM 122 O LEU A 11 -1.996 1.391 1.986 1.00 0.00 O ATOM 123 CB LEU A 11 0.863 0.656 3.150 1.00 0.00 C ATOM 124 CG LEU A 11 1.011 1.731 4.238 1.00 0.00 C ATOM 125 CD1 LEU A 11 1.075 1.082 5.611 1.00 0.00 C ATOM 126 CD2 LEU A 11 2.255 2.577 4.007 1.00 0.00 C ATOM 0 H LEU A 11 2.286 2.023 1.644 1.00 0.00 H new ATOM 0 HA LEU A 11 0.187 0.277 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.160 -0.097 3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.826 0.160 3.025 1.00 0.00 H new ATOM 0 HG LEU A 11 0.139 2.383 4.188 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.180 1.854 6.374 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.160 0.517 5.790 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.931 0.409 5.656 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.334 3.329 4.792 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.138 1.938 4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.185 3.070 3.037 1.00 0.00 H new ATOM 138 N TYR A 12 -0.766 3.269 1.943 1.00 0.00 N ATOM 139 CA TYR A 12 -1.920 4.144 2.071 1.00 0.00 C ATOM 140 C TYR A 12 -2.293 4.730 0.716 1.00 0.00 C ATOM 141 O TYR A 12 -2.419 5.943 0.548 1.00 0.00 O ATOM 142 CB TYR A 12 -1.646 5.250 3.096 1.00 0.00 C ATOM 143 CG TYR A 12 -2.883 6.010 3.527 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.051 5.339 3.870 1.00 0.00 C ATOM 145 CD2 TYR A 12 -2.882 7.398 3.590 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.182 6.029 4.262 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.008 8.095 3.982 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.155 7.407 4.317 1.00 0.00 C ATOM 149 OH TYR A 12 -6.280 8.098 4.708 1.00 0.00 O ATOM 0 H TYR A 12 0.129 3.754 1.879 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.766 3.557 2.430 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.179 4.808 3.976 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.929 5.953 2.673 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.075 4.260 3.829 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.986 7.941 3.328 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.082 5.493 4.524 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.990 9.174 4.026 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.094 9.060 4.694 1.00 0.00 H new ATOM 159 N CYS A 13 -2.465 3.849 -0.247 1.00 0.00 N ATOM 160 CA CYS A 13 -2.827 4.249 -1.595 1.00 0.00 C ATOM 161 C CYS A 13 -4.323 4.528 -1.677 1.00 0.00 C ATOM 162 O CYS A 13 -5.125 3.616 -1.901 1.00 0.00 O ATOM 163 CB CYS A 13 -2.432 3.160 -2.592 1.00 0.00 C ATOM 164 SG CYS A 13 -2.801 3.563 -4.331 1.00 0.00 S ATOM 0 H CYS A 13 -2.359 2.842 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.289 5.163 -1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.364 2.966 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.949 2.237 -2.328 1.00 0.00 H new