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 180:sc= -0.0148 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 4.949 3.069 3.856 1.00 0.75 N ATOM 58 CA LEU A 5 6.258 3.632 3.523 1.00 0.89 C ATOM 59 C LEU A 5 7.349 2.556 3.369 1.00 0.83 C ATOM 60 O LEU A 5 8.066 2.546 2.367 1.00 1.18 O ATOM 61 CB LEU A 5 6.706 4.664 4.577 1.00 1.24 C ATOM 62 CG LEU A 5 5.764 5.854 4.807 1.00 1.68 C ATOM 63 CD1 LEU A 5 4.668 5.499 5.802 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.545 7.064 5.290 1.00 1.76 C ATOM 0 HA LEU A 5 6.134 4.124 2.558 1.00 0.89 H new ATOM 0 HB2 LEU A 5 6.841 4.146 5.527 1.00 1.24 H new ATOM 0 HB3 LEU A 5 7.681 5.052 4.283 1.00 1.24 H new ATOM 0 HG LEU A 5 5.292 6.099 3.856 1.00 1.68 H new ATOM 0 HD11 LEU A 5 4.015 6.360 5.946 1.00 2.45 H new ATOM 0 HD12 LEU A 5 4.085 4.662 5.418 1.00 2.45 H new ATOM 0 HD13 LEU A 5 5.118 5.221 6.755 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.862 7.899 5.448 1.00 1.76 H new ATOM 0 HD22 LEU A 5 7.046 6.823 6.227 1.00 1.76 H new ATOM 0 HD23 LEU A 5 7.288 7.340 4.542 1.00 1.76 H new ATOM 76 N PRO A 6 7.561 1.687 4.383 1.00 0.96 N ATOM 77 CA PRO A 6 8.654 0.711 4.372 1.00 1.54 C ATOM 78 C PRO A 6 8.333 -0.512 3.529 1.00 2.01 C ATOM 79 O PRO A 6 7.178 -0.733 3.164 1.00 1.95 O ATOM 80 CB PRO A 6 8.819 0.316 5.850 1.00 2.00 C ATOM 81 CG PRO A 6 7.922 1.232 6.614 1.00 1.83 C ATOM 82 CD PRO A 6 6.842 1.635 5.655 1.00 1.07 C ATOM 0 HA PRO A 6 9.558 1.132 3.932 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.543 -0.726 6.010 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.855 0.424 6.171 1.00 2.00 H new ATOM 0 HG2 PRO A 6 7.503 0.732 7.487 1.00 1.83 H new ATOM 0 HG3 PRO A 6 8.468 2.103 6.977 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.027 0.912 5.633 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.405 2.599 5.915 1.00 1.07 H new ATOM 90 N GLY A 7 9.366 -1.277 3.203 1.00 2.70 N ATOM 91 CA GLY A 7 9.192 -2.476 2.409 1.00 3.34 C ATOM 92 C GLY A 7 8.499 -3.579 3.181 1.00 4.03 C ATOM 93 O GLY A 7 7.271 -3.625 3.246 1.00 4.79 O ATOM 0 H GLY A 7 10.330 -1.086 3.477 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.611 -2.238 1.518 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.166 -2.829 2.070 1.00 3.34 H new ATOM 97 N GLY A 8 9.294 -4.453 3.792 1.00 4.04 N ATOM 98 CA GLY A 8 8.746 -5.540 4.589 1.00 4.78 C ATOM 99 C GLY A 8 7.870 -6.474 3.776 1.00 4.38 C ATOM 100 O GLY A 8 6.827 -6.925 4.249 1.00 4.63 O ATOM 0 H GLY A 8 10.313 -4.428 3.750 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.563 -6.108 5.033 1.00 4.78 H new ATOM 0 HA3 GLY A 8 8.163 -5.125 5.411 1.00 4.78 H new ATOM 104 N GLY A 9 8.250 -6.691 2.524 1.00 3.95 N ATOM 105 CA GLY A 9 7.442 -7.503 1.634 1.00 3.48 C ATOM 106 C GLY A 9 6.765 -6.660 0.578 1.00 2.20 C ATOM 107 O GLY A 9 5.609 -6.895 0.221 1.00 2.33 O ATOM 0 H GLY A 9 9.104 -6.319 2.108 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.070 -8.254 1.154 1.00 3.48 H new ATOM 0 HA3 GLY A 9 6.689 -8.039 2.212 1.00 3.48 H new ATOM 111 N GLY A 10 7.450 -5.613 0.148 1.00 1.34 N ATOM 112 CA GLY A 10 6.879 -4.688 -0.804 1.00 0.67 C ATOM 113 C GLY A 10 6.734 -3.305 -0.212 1.00 0.58 C ATOM 114 O GLY A 10 7.686 -2.524 -0.205 1.00 0.84 O ATOM 0 H GLY A 10 8.399 -5.387 0.445 1.00 1.34 H new ATOM 0 HA2 GLY A 10 7.510 -4.641 -1.691 1.00 0.67 H new ATOM 0 HA3 GLY A 10 5.903 -5.051 -1.126 1.00 0.67 H new ATOM 118 N VAL A 11 5.567 -3.040 0.355 1.00 0.40 N ATOM 119 CA VAL A 11 5.288 -1.783 1.040 1.00 0.36 C ATOM 120 C VAL A 11 4.277 -2.001 2.135 1.00 0.46 C ATOM 121 O VAL A 11 3.419 -2.882 2.056 1.00 1.11 O ATOM 122 CB VAL A 11 4.738 -0.682 0.092 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.834 -0.118 -0.800 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.591 -1.225 -0.750 1.00 0.55 C ATOM 0 H VAL A 11 4.783 -3.692 0.354 1.00 0.40 H new ATOM 0 HA VAL A 11 6.242 -1.442 1.444 1.00 0.36 H new ATOM 0 HB VAL A 11 4.362 0.132 0.712 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.415 0.650 -1.450 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.618 0.319 -0.181 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.256 -0.918 -1.408 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.219 -0.439 -1.408 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.945 -2.063 -1.350 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.787 -1.562 -0.096 1.00 0.55 H new ATOM 134 N CYS A 12 4.350 -1.135 3.108 1.00 0.33 N ATOM 135 CA CYS A 12 3.374 -1.070 4.159 1.00 0.28 C ATOM 136 C CYS A 12 2.034 -0.641 3.577 1.00 0.27 C ATOM 137 O CYS A 12 1.999 0.152 2.637 1.00 0.54 O ATOM 138 CB CYS A 12 3.898 -0.092 5.204 1.00 0.38 C ATOM 139 SG CYS A 12 2.637 0.846 6.091 1.00 0.40 S ATOM 0 H CYS A 12 5.098 -0.447 3.194 1.00 0.33 H new ATOM 0 HA CYS A 12 3.216 -2.039 4.632 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.491 -0.647 5.931 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.571 0.611 4.713 1.00 0.38 H new ATOM 0 HG CYS A 12 3.209 1.638 6.949 1.00 0.40 H new ATOM 195 N GLU A 17 -6.146 -2.672 2.039 1.00 0.25 N ATOM 196 CA GLU A 17 -6.245 -2.012 3.330 1.00 0.31 C ATOM 197 C GLU A 17 -5.650 -0.609 3.263 1.00 0.28 C ATOM 198 O GLU A 17 -6.122 0.310 3.930 1.00 0.36 O ATOM 199 CB GLU A 17 -5.521 -2.822 4.402 1.00 0.38 C ATOM 200 CG GLU A 17 -5.918 -2.444 5.816 1.00 0.49 C ATOM 201 CD GLU A 17 -7.411 -2.546 6.040 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.974 -3.644 5.848 1.00 1.79 O ATOM 203 OE2 GLU A 17 -8.030 -1.529 6.409 1.00 2.36 O ATOM 0 HA GLU A 17 -7.301 -1.938 3.590 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.726 -3.881 4.246 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.446 -2.685 4.286 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -5.402 -3.094 6.522 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -5.591 -1.425 6.023 1.00 0.49 H new ATOM 210 N CYS A 18 -4.596 -0.455 2.477 1.00 0.21 N ATOM 211 CA CYS A 18 -3.920 0.825 2.378 1.00 0.22 C ATOM 212 C CYS A 18 -3.679 1.229 0.929 1.00 0.24 C ATOM 213 O CYS A 18 -4.371 2.095 0.392 1.00 0.30 O ATOM 214 CB CYS A 18 -2.572 0.766 3.078 1.00 0.23 C ATOM 215 SG CYS A 18 -2.556 -0.083 4.669 1.00 0.27 S ATOM 0 H CYS A 18 -4.194 -1.196 1.903 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.570 1.561 2.852 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.860 0.273 2.416 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.215 1.785 3.227 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.352 -0.065 5.158 1.00 0.27 H new ATOM 220 N ILE A 19 -2.553 0.755 0.390 1.00 0.26 N ATOM 221 CA ILE A 19 -2.043 1.229 -0.885 1.00 0.34 C ATOM 222 C ILE A 19 -2.959 0.813 -2.042 1.00 0.40 C ATOM 223 O ILE A 19 -3.095 1.534 -3.035 1.00 0.56 O ATOM 224 CB ILE A 19 -0.585 0.734 -1.120 1.00 0.37 C ATOM 225 CG1 ILE A 19 0.262 1.808 -1.817 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.544 -0.575 -1.908 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.033 1.967 -3.288 1.00 1.88 C ATOM 0 H ILE A 19 -1.977 0.036 0.828 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.028 2.318 -0.852 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.156 0.541 -0.137 1.00 0.37 H new ATOM 0 HG12 ILE A 19 0.099 2.764 -1.319 1.00 1.36 H new ATOM 0 HG13 ILE A 19 1.316 1.561 -1.694 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.492 -0.883 -2.049 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.081 -1.348 -1.358 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.014 -0.429 -2.880 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.607 2.744 -3.705 1.00 1.88 H new ATOM 0 HD12 ILE A 19 0.159 1.025 -3.801 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.078 2.247 -3.421 1.00 1.88 H new