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 -45:sc= 0.0879 USER MOD Single : A 18 CYS SG : rot 180:sc= -0.106 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 5.823 3.662 4.522 1.00 0.75 N ATOM 58 CA LEU A 5 7.171 4.189 4.320 1.00 0.89 C ATOM 59 C LEU A 5 7.767 3.717 2.985 1.00 0.83 C ATOM 60 O LEU A 5 8.160 4.548 2.164 1.00 1.18 O ATOM 61 CB LEU A 5 8.091 3.819 5.487 1.00 1.24 C ATOM 62 CG LEU A 5 7.702 4.422 6.834 1.00 1.68 C ATOM 63 CD1 LEU A 5 8.721 4.047 7.896 1.00 2.45 C ATOM 64 CD2 LEU A 5 7.580 5.935 6.721 1.00 1.76 C ATOM 0 HA LEU A 5 7.092 5.275 4.283 1.00 0.89 H new ATOM 0 HB2 LEU A 5 8.110 2.734 5.584 1.00 1.24 H new ATOM 0 HB3 LEU A 5 9.105 4.135 5.244 1.00 1.24 H new ATOM 0 HG LEU A 5 6.733 4.019 7.129 1.00 1.68 H new ATOM 0 HD11 LEU A 5 8.429 4.485 8.851 1.00 2.45 H new ATOM 0 HD12 LEU A 5 8.764 2.962 7.992 1.00 2.45 H new ATOM 0 HD13 LEU A 5 9.702 4.425 7.608 1.00 2.45 H new ATOM 0 HD21 LEU A 5 7.302 6.351 7.689 1.00 1.76 H new ATOM 0 HD22 LEU A 5 8.536 6.355 6.407 1.00 1.76 H new ATOM 0 HD23 LEU A 5 6.815 6.184 5.986 1.00 1.76 H new ATOM 76 N PRO A 6 7.843 2.390 2.729 1.00 0.96 N ATOM 77 CA PRO A 6 8.374 1.877 1.464 1.00 1.54 C ATOM 78 C PRO A 6 7.490 2.253 0.279 1.00 2.01 C ATOM 79 O PRO A 6 6.289 2.501 0.437 1.00 1.95 O ATOM 80 CB PRO A 6 8.398 0.359 1.658 1.00 2.00 C ATOM 81 CG PRO A 6 7.401 0.091 2.729 1.00 1.83 C ATOM 82 CD PRO A 6 7.413 1.297 3.622 1.00 1.07 C ATOM 0 HA PRO A 6 9.355 2.295 1.238 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.136 -0.161 0.736 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.391 0.014 1.948 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.409 -0.071 2.306 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.661 -0.809 3.286 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.428 1.491 4.046 1.00 1.07 H new ATOM 0 HD3 PRO A 6 8.101 1.169 4.458 1.00 1.07 H new ATOM 90 N GLY A 7 8.088 2.308 -0.898 1.00 2.70 N ATOM 91 CA GLY A 7 7.347 2.664 -2.090 1.00 3.34 C ATOM 92 C GLY A 7 7.272 1.520 -3.077 1.00 4.03 C ATOM 93 O GLY A 7 6.312 1.408 -3.837 1.00 4.79 O ATOM 0 H GLY A 7 9.077 2.112 -1.051 1.00 2.70 H new ATOM 0 HA2 GLY A 7 6.338 2.969 -1.812 1.00 3.34 H new ATOM 0 HA3 GLY A 7 7.819 3.523 -2.567 1.00 3.34 H new ATOM 97 N GLY A 8 8.267 0.644 -3.040 1.00 4.04 N ATOM 98 CA GLY A 8 8.277 -0.504 -3.921 1.00 4.78 C ATOM 99 C GLY A 8 8.368 -1.808 -3.159 1.00 4.38 C ATOM 100 O GLY A 8 8.906 -1.847 -2.050 1.00 4.63 O ATOM 0 H GLY A 8 9.069 0.709 -2.413 1.00 4.04 H new ATOM 0 HA2 GLY A 8 7.372 -0.502 -4.528 1.00 4.78 H new ATOM 0 HA3 GLY A 8 9.121 -0.426 -4.607 1.00 4.78 H new ATOM 104 N GLY A 9 7.848 -2.871 -3.752 1.00 3.95 N ATOM 105 CA GLY A 9 7.887 -4.175 -3.118 1.00 3.48 C ATOM 106 C GLY A 9 6.920 -4.286 -1.957 1.00 2.20 C ATOM 107 O GLY A 9 5.792 -3.791 -2.034 1.00 2.33 O ATOM 0 H GLY A 9 7.397 -2.855 -4.667 1.00 3.95 H new ATOM 0 HA2 GLY A 9 7.652 -4.941 -3.857 1.00 3.48 H new ATOM 0 HA3 GLY A 9 8.899 -4.373 -2.764 1.00 3.48 H new ATOM 111 N GLY A 10 7.347 -4.968 -0.900 1.00 1.34 N ATOM 112 CA GLY A 10 6.513 -5.144 0.273 1.00 0.67 C ATOM 113 C GLY A 10 6.313 -3.851 1.033 1.00 0.58 C ATOM 114 O GLY A 10 7.136 -3.477 1.870 1.00 0.84 O ATOM 0 H GLY A 10 8.266 -5.406 -0.836 1.00 1.34 H new ATOM 0 HA2 GLY A 10 5.543 -5.539 -0.029 1.00 0.67 H new ATOM 0 HA3 GLY A 10 6.968 -5.884 0.932 1.00 0.67 H new ATOM 118 N VAL A 11 5.271 -3.124 0.675 1.00 0.40 N ATOM 119 CA VAL A 11 5.028 -1.821 1.262 1.00 0.36 C ATOM 120 C VAL A 11 4.056 -1.888 2.417 1.00 0.46 C ATOM 121 O VAL A 11 3.251 -2.816 2.540 1.00 1.11 O ATOM 122 CB VAL A 11 4.496 -0.800 0.236 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.517 -0.567 -0.863 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.170 -1.252 -0.359 1.00 0.55 C ATOM 0 H VAL A 11 4.581 -3.414 -0.018 1.00 0.40 H new ATOM 0 HA VAL A 11 6.000 -1.488 1.624 1.00 0.36 H new ATOM 0 HB VAL A 11 4.325 0.140 0.761 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.124 0.156 -1.577 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.439 -0.182 -0.427 1.00 0.61 H new ATOM 0 HG13 VAL A 11 5.722 -1.507 -1.374 1.00 0.61 H new ATOM 0 HG21 VAL A 11 2.822 -0.510 -1.078 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.304 -2.210 -0.862 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.432 -1.360 0.436 1.00 0.55 H new ATOM 134 N CYS A 12 4.118 -0.843 3.207 1.00 0.33 N ATOM 135 CA CYS A 12 3.229 -0.624 4.320 1.00 0.28 C ATOM 136 C CYS A 12 1.824 -0.301 3.813 1.00 0.27 C ATOM 137 O CYS A 12 1.544 0.819 3.402 1.00 0.54 O ATOM 138 CB CYS A 12 3.830 0.516 5.145 1.00 0.38 C ATOM 139 SG CYS A 12 2.661 1.549 6.043 1.00 0.40 S ATOM 0 H CYS A 12 4.808 -0.101 3.089 1.00 0.33 H new ATOM 0 HA CYS A 12 3.129 -1.512 4.944 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.530 0.088 5.862 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.409 1.154 4.477 1.00 0.38 H new ATOM 0 HG CYS A 12 1.666 1.856 5.265 1.00 0.40 H new ATOM 195 N GLU A 17 -5.823 -3.346 1.991 1.00 0.25 N ATOM 196 CA GLU A 17 -5.712 -2.969 3.391 1.00 0.31 C ATOM 197 C GLU A 17 -5.298 -1.502 3.524 1.00 0.28 C ATOM 198 O GLU A 17 -5.768 -0.795 4.414 1.00 0.36 O ATOM 199 CB GLU A 17 -4.693 -3.872 4.090 1.00 0.38 C ATOM 200 CG GLU A 17 -4.425 -3.504 5.538 1.00 0.49 C ATOM 201 CD GLU A 17 -3.318 -4.334 6.146 1.00 1.43 C ATOM 202 OE1 GLU A 17 -2.917 -5.341 5.530 1.00 2.36 O ATOM 203 OE2 GLU A 17 -2.838 -3.986 7.244 1.00 1.79 O ATOM 0 HA GLU A 17 -6.685 -3.093 3.865 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.048 -4.902 4.048 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.754 -3.836 3.538 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.160 -2.448 5.599 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -5.337 -3.638 6.119 1.00 0.49 H new ATOM 210 N CYS A 18 -4.475 -1.027 2.596 1.00 0.21 N ATOM 211 CA CYS A 18 -4.076 0.375 2.594 1.00 0.22 C ATOM 212 C CYS A 18 -4.102 0.970 1.191 1.00 0.24 C ATOM 213 O CYS A 18 -4.998 1.746 0.857 1.00 0.30 O ATOM 214 CB CYS A 18 -2.673 0.557 3.152 1.00 0.23 C ATOM 215 SG CYS A 18 -2.311 -0.363 4.660 1.00 0.27 S ATOM 0 H CYS A 18 -4.075 -1.586 1.842 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.799 0.892 3.226 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.955 0.262 2.386 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.513 1.617 3.347 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.088 -0.125 5.031 1.00 0.27 H new ATOM 220 N ILE A 19 -3.000 0.773 0.455 1.00 0.26 N ATOM 221 CA ILE A 19 -2.787 1.482 -0.792 1.00 0.34 C ATOM 222 C ILE A 19 -3.832 1.119 -1.844 1.00 0.40 C ATOM 223 O ILE A 19 -4.077 1.872 -2.786 1.00 0.56 O ATOM 224 CB ILE A 19 -1.385 1.240 -1.390 1.00 0.37 C ATOM 225 CG1 ILE A 19 -1.226 -0.204 -1.872 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.308 1.596 -0.376 1.00 1.21 C ATOM 227 CD1 ILE A 19 0.075 -0.468 -2.597 1.00 1.88 C ATOM 0 H ILE A 19 -2.251 0.129 0.709 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.879 2.537 -0.533 1.00 0.34 H new ATOM 0 HB ILE A 19 -1.271 1.889 -2.258 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.295 -0.873 -1.014 1.00 1.36 H new ATOM 0 HG13 ILE A 19 -2.056 -0.449 -2.535 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.675 1.420 -0.812 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -0.400 2.647 -0.101 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -0.426 0.977 0.513 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.113 -1.512 -2.907 1.00 1.88 H new ATOM 0 HD12 ILE A 19 0.139 0.174 -3.476 1.00 1.88 H new ATOM 0 HD13 ILE A 19 0.912 -0.256 -1.931 1.00 1.88 H new