USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot 10:sc= 0.019 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.498 -1.355 -2.189 1.00 0.18 N ATOM 58 CA LEU A 5 -4.484 -0.399 -2.665 1.00 0.26 C ATOM 59 C LEU A 5 -4.318 0.952 -1.983 1.00 0.30 C ATOM 60 O LEU A 5 -4.957 1.239 -0.972 1.00 0.44 O ATOM 61 CB LEU A 5 -5.888 -0.948 -2.445 1.00 0.37 C ATOM 62 CG LEU A 5 -6.174 -2.231 -3.215 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.462 -2.868 -2.730 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.247 -1.951 -4.706 1.00 0.66 C ATOM 0 HA LEU A 5 -4.328 -0.247 -3.733 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -6.033 -1.134 -1.381 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.614 -0.190 -2.738 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.357 -2.929 -3.035 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -7.649 -3.783 -3.292 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.374 -3.105 -1.670 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.290 -2.175 -2.879 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.452 -2.878 -5.241 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.045 -1.235 -4.903 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.297 -1.539 -5.046 1.00 0.66 H new ATOM 76 N PRO A 6 -3.465 1.796 -2.567 1.00 0.28 N ATOM 77 CA PRO A 6 -3.182 3.151 -2.073 1.00 0.36 C ATOM 78 C PRO A 6 -4.447 3.990 -1.940 1.00 0.54 C ATOM 79 O PRO A 6 -5.085 4.338 -2.938 1.00 0.73 O ATOM 80 CB PRO A 6 -2.264 3.732 -3.149 1.00 0.43 C ATOM 81 CG PRO A 6 -1.648 2.544 -3.800 1.00 0.54 C ATOM 82 CD PRO A 6 -2.712 1.491 -3.787 1.00 0.31 C ATOM 0 HA PRO A 6 -2.740 3.142 -1.077 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -2.824 4.331 -3.867 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -1.506 4.383 -2.714 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -1.333 2.772 -4.818 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -0.761 2.214 -3.258 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.343 1.544 -4.674 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.286 0.488 -3.758 1.00 0.31 H new ATOM 90 N GLY A 7 -4.878 4.197 -0.706 1.00 0.82 N ATOM 91 CA GLY A 7 -6.128 4.887 -0.462 1.00 1.07 C ATOM 92 C GLY A 7 -5.959 6.158 0.348 1.00 1.36 C ATOM 93 O GLY A 7 -6.881 6.585 1.041 1.00 2.28 O ATOM 0 H GLY A 7 -4.383 3.899 0.134 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -6.593 5.131 -1.417 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -6.809 4.217 0.063 1.00 1.07 H new ATOM 97 N GLY A 8 -4.800 6.788 0.228 1.00 1.22 N ATOM 98 CA GLY A 8 -4.574 8.045 0.914 1.00 1.57 C ATOM 99 C GLY A 8 -3.484 7.961 1.962 1.00 1.36 C ATOM 100 O GLY A 8 -3.477 8.736 2.917 1.00 1.63 O ATOM 0 H GLY A 8 -4.014 6.454 -0.330 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.309 8.809 0.183 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.502 8.366 1.388 1.00 1.57 H new ATOM 104 N GLY A 9 -2.539 7.057 1.767 1.00 1.16 N ATOM 105 CA GLY A 9 -1.435 6.937 2.697 1.00 1.24 C ATOM 106 C GLY A 9 -0.526 5.774 2.368 1.00 1.04 C ATOM 107 O GLY A 9 -0.553 4.746 3.040 1.00 1.58 O ATOM 0 H GLY A 9 -2.515 6.405 0.983 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.856 7.860 2.690 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -1.826 6.814 3.707 1.00 1.24 H new ATOM 111 N GLY A 10 0.256 5.923 1.312 1.00 0.67 N ATOM 112 CA GLY A 10 1.147 4.865 0.898 1.00 0.57 C ATOM 113 C GLY A 10 0.795 4.362 -0.476 1.00 0.46 C ATOM 114 O GLY A 10 -0.368 4.403 -0.868 1.00 0.55 O ATOM 0 H GLY A 10 0.289 6.762 0.733 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.174 5.229 0.902 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.097 4.043 1.613 1.00 0.57 H new ATOM 118 N VAL A 11 1.776 3.842 -1.188 1.00 0.32 N ATOM 119 CA VAL A 11 1.535 3.287 -2.504 1.00 0.23 C ATOM 120 C VAL A 11 1.653 1.769 -2.419 1.00 0.18 C ATOM 121 O VAL A 11 2.072 1.251 -1.389 1.00 0.28 O ATOM 122 CB VAL A 11 2.526 3.840 -3.557 1.00 0.26 C ATOM 123 CG1 VAL A 11 2.008 3.612 -4.970 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.795 5.318 -3.321 1.00 0.41 C ATOM 0 H VAL A 11 2.746 3.793 -0.877 1.00 0.32 H new ATOM 0 HA VAL A 11 0.534 3.576 -2.826 1.00 0.23 H new ATOM 0 HB VAL A 11 3.465 3.297 -3.448 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.724 4.010 -5.689 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.878 2.544 -5.142 1.00 0.28 H new ATOM 0 HG13 VAL A 11 1.051 4.119 -5.093 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.494 5.685 -4.073 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.860 5.874 -3.392 1.00 0.41 H new ATOM 0 HG23 VAL A 11 3.224 5.456 -2.329 1.00 0.41 H new ATOM 134 N CYS A 12 1.190 1.060 -3.439 1.00 0.15 N ATOM 135 CA CYS A 12 1.158 -0.397 -3.398 1.00 0.15 C ATOM 136 C CYS A 12 2.551 -0.986 -3.177 1.00 0.16 C ATOM 137 O CYS A 12 3.356 -1.078 -4.104 1.00 0.23 O ATOM 138 CB CYS A 12 0.568 -0.966 -4.683 1.00 0.17 C ATOM 139 SG CYS A 12 0.513 -2.768 -4.701 1.00 0.21 S ATOM 0 H CYS A 12 0.832 1.467 -4.303 1.00 0.15 H new ATOM 0 HA CYS A 12 0.525 -0.676 -2.556 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.441 -0.577 -4.815 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.158 -0.618 -5.531 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.002 -3.175 -5.823 1.00 0.21 H new ATOM 195 N GLU A 17 3.617 -0.888 4.510 1.00 0.37 N ATOM 196 CA GLU A 17 2.825 -2.071 4.248 1.00 0.51 C ATOM 197 C GLU A 17 3.711 -3.191 3.704 1.00 0.39 C ATOM 198 O GLU A 17 3.330 -4.361 3.714 1.00 0.46 O ATOM 199 CB GLU A 17 1.704 -1.746 3.258 1.00 0.70 C ATOM 200 CG GLU A 17 2.188 -1.216 1.917 1.00 0.93 C ATOM 201 CD GLU A 17 1.044 -0.853 0.991 1.00 1.00 C ATOM 202 OE1 GLU A 17 0.302 0.099 1.306 1.00 1.52 O ATOM 203 OE2 GLU A 17 0.882 -1.525 -0.053 1.00 1.26 O ATOM 0 HA GLU A 17 2.377 -2.408 5.182 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.113 -2.646 3.088 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.040 -1.009 3.709 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.812 -0.337 2.081 1.00 0.93 H new ATOM 0 HG3 GLU A 17 2.815 -1.968 1.438 1.00 0.93 H new ATOM 210 N CYS A 18 4.917 -2.825 3.277 1.00 0.24 N ATOM 211 CA CYS A 18 5.886 -3.794 2.776 1.00 0.16 C ATOM 212 C CYS A 18 7.271 -3.522 3.351 1.00 0.13 C ATOM 213 O CYS A 18 7.821 -4.346 4.083 1.00 0.22 O ATOM 214 CB CYS A 18 5.921 -3.769 1.246 1.00 0.22 C ATOM 215 SG CYS A 18 4.430 -4.428 0.490 1.00 0.35 S ATOM 0 H CYS A 18 5.247 -1.860 3.268 1.00 0.24 H new ATOM 0 HA CYS A 18 5.576 -4.788 3.099 1.00 0.16 H new ATOM 0 HB2 CYS A 18 6.067 -2.743 0.910 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.780 -4.344 0.900 1.00 0.22 H new ATOM 0 HG CYS A 18 3.523 -4.607 1.404 1.00 0.35 H new ATOM 220 N ILE A 19 7.822 -2.354 3.048 1.00 0.12 N ATOM 221 CA ILE A 19 9.135 -1.985 3.557 1.00 0.16 C ATOM 222 C ILE A 19 9.018 -0.793 4.502 1.00 0.17 C ATOM 223 O ILE A 19 9.009 -0.957 5.722 1.00 0.26 O ATOM 224 CB ILE A 19 10.118 -1.650 2.413 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.170 -2.802 1.399 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.510 -1.369 2.973 1.00 0.31 C ATOM 227 CD1 ILE A 19 11.040 -2.517 0.197 1.00 1.03 C ATOM 0 H ILE A 19 7.383 -1.650 2.455 1.00 0.12 H new ATOM 0 HA ILE A 19 9.530 -2.844 4.100 1.00 0.16 H new ATOM 0 HB ILE A 19 9.764 -0.755 1.902 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.539 -3.697 1.899 1.00 0.33 H new ATOM 0 HG13 ILE A 19 9.158 -3.021 1.059 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.191 -1.135 2.155 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.462 -0.523 3.659 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.872 -2.248 3.506 1.00 0.31 H new ATOM 0 HD11 ILE A 19 11.027 -3.376 -0.474 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.659 -1.641 -0.328 1.00 1.03 H new ATOM 0 HD13 ILE A 19 12.062 -2.328 0.524 1.00 1.03 H new