USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 6 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0.0631 USER MOD Single : A 16 SER OG : rot -140:sc= -2.04 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 -5.632 -2.048 -1.695 1.00 0.00 N ATOM 52 CA LEU A 4 -5.854 -2.802 -2.922 1.00 0.00 C ATOM 53 C LEU A 4 -5.268 -2.094 -4.128 1.00 0.00 C ATOM 54 O LEU A 4 -4.478 -2.665 -4.881 1.00 0.00 O ATOM 55 CB LEU A 4 -7.348 -3.070 -3.131 1.00 0.00 C ATOM 56 CG LEU A 4 -7.700 -4.508 -3.524 1.00 0.00 C ATOM 57 CD1 LEU A 4 -8.673 -5.116 -2.525 1.00 0.00 C ATOM 58 CD2 LEU A 4 -8.282 -4.551 -4.929 1.00 0.00 C ATOM 0 HA LEU A 4 -5.339 -3.757 -2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.878 -2.821 -2.212 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.717 -2.397 -3.905 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.784 -5.099 -3.512 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.910 -6.137 -2.823 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.220 -5.123 -1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.588 -4.524 -2.501 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.526 -5.581 -5.190 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.186 -3.943 -4.967 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.552 -4.160 -5.637 1.00 0.00 H new ATOM 70 N PRO A 5 -5.661 -0.844 -4.330 1.00 0.00 N ATOM 71 CA PRO A 5 -5.212 -0.018 -5.446 1.00 0.00 C ATOM 72 C PRO A 5 -3.855 0.609 -5.155 1.00 0.00 C ATOM 73 O PRO A 5 -3.171 1.096 -6.055 1.00 0.00 O ATOM 74 CB PRO A 5 -6.330 1.040 -5.535 1.00 0.00 C ATOM 75 CG PRO A 5 -7.375 0.555 -4.575 1.00 0.00 C ATOM 76 CD PRO A 5 -6.600 -0.107 -3.504 1.00 0.00 C ATOM 0 HA PRO A 5 -5.065 -0.568 -6.375 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.965 2.029 -5.259 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.725 1.117 -6.548 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.971 1.380 -4.184 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.066 -0.139 -5.054 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.109 0.603 -2.838 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.213 -0.757 -2.880 1.00 0.00 H new ATOM 84 N GLN A 6 -3.471 0.568 -3.883 1.00 0.00 N ATOM 85 CA GLN A 6 -2.193 1.101 -3.441 1.00 0.00 C ATOM 86 C GLN A 6 -1.449 0.075 -2.584 1.00 0.00 C ATOM 87 O GLN A 6 -0.362 0.352 -2.080 1.00 0.00 O ATOM 88 CB GLN A 6 -2.407 2.390 -2.645 1.00 0.00 C ATOM 89 CG GLN A 6 -1.150 3.230 -2.498 1.00 0.00 C ATOM 90 CD GLN A 6 -1.312 4.349 -1.487 1.00 0.00 C ATOM 91 OE1 GLN A 6 -0.555 4.442 -0.521 1.00 0.00 O ATOM 92 NE2 GLN A 6 -2.303 5.205 -1.705 1.00 0.00 N ATOM 0 H GLN A 6 -4.036 0.166 -3.135 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.589 1.322 -4.321 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.177 2.986 -3.135 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.783 2.137 -1.654 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.322 2.589 -2.195 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.886 3.655 -3.466 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.907 5.090 -2.519 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.461 5.978 -1.058 1.00 0.00 H new ATOM 101 N LEU A 7 -2.041 -1.112 -2.419 1.00 0.00 N ATOM 102 CA LEU A 7 -1.430 -2.169 -1.620 1.00 0.00 C ATOM 103 C LEU A 7 -0.081 -2.584 -2.195 1.00 0.00 C ATOM 104 O LEU A 7 0.804 -3.042 -1.470 1.00 0.00 O ATOM 105 CB LEU A 7 -2.365 -3.379 -1.553 1.00 0.00 C ATOM 106 CG LEU A 7 -1.819 -4.585 -0.788 1.00 0.00 C ATOM 107 CD1 LEU A 7 -2.961 -5.405 -0.207 1.00 0.00 C ATOM 108 CD2 LEU A 7 -0.950 -5.441 -1.698 1.00 0.00 C ATOM 0 H LEU A 7 -2.941 -1.361 -2.829 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.265 -1.783 -0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.301 -3.069 -1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.602 -3.691 -2.570 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.202 -4.225 0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.556 -6.260 0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.543 -4.786 0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.603 -5.758 -1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.569 -6.295 -1.139 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.544 -5.795 -2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.114 -4.847 -2.067 1.00 0.00 H new ATOM 120 N VAL A 8 0.072 -2.411 -3.500 1.00 0.00 N ATOM 121 CA VAL A 8 1.313 -2.759 -4.179 1.00 0.00 C ATOM 122 C VAL A 8 2.281 -1.596 -4.137 1.00 0.00 C ATOM 123 O VAL A 8 3.344 -1.663 -3.514 1.00 0.00 O ATOM 124 CB VAL A 8 1.062 -3.157 -5.645 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.335 -3.700 -6.278 1.00 0.00 C ATOM 126 CG2 VAL A 8 -0.062 -4.177 -5.736 1.00 0.00 C ATOM 0 H VAL A 8 -0.650 -2.031 -4.112 1.00 0.00 H new ATOM 0 HA VAL A 8 1.742 -3.614 -3.656 1.00 0.00 H new ATOM 0 HB VAL A 8 0.761 -2.266 -6.197 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.137 -3.976 -7.314 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.111 -2.935 -6.248 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.670 -4.578 -5.726 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.225 -4.446 -6.779 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.208 -5.068 -5.169 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.976 -3.749 -5.325 1.00 0.00 H new ATOM 136 N CYS A 9 1.897 -0.517 -4.788 1.00 0.00 N ATOM 137 CA CYS A 9 2.722 0.676 -4.809 1.00 0.00 C ATOM 138 C CYS A 9 3.076 1.068 -3.393 1.00 0.00 C ATOM 139 O CYS A 9 4.211 1.475 -3.115 1.00 0.00 O ATOM 140 CB CYS A 9 2.013 1.824 -5.528 1.00 0.00 C ATOM 141 SG CYS A 9 2.185 1.787 -7.327 1.00 0.00 S ATOM 0 H CYS A 9 1.023 -0.440 -5.308 1.00 0.00 H new ATOM 0 HA CYS A 9 3.637 0.461 -5.361 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.953 1.798 -5.275 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.406 2.770 -5.156 1.00 0.00 H new ATOM 0 HG CYS A 9 1.550 2.796 -7.845 1.00 0.00 H new ATOM 147 N ARG A 10 2.137 0.900 -2.465 1.00 0.00 N ATOM 148 CA ARG A 10 2.471 1.212 -1.101 1.00 0.00 C ATOM 149 C ARG A 10 3.481 0.216 -0.626 1.00 0.00 C ATOM 150 O ARG A 10 4.466 0.602 -0.081 1.00 0.00 O ATOM 151 CB ARG A 10 1.302 1.258 -0.137 1.00 0.00 C ATOM 152 CG ARG A 10 1.722 1.872 1.193 1.00 0.00 C ATOM 153 CD ARG A 10 0.946 1.278 2.358 1.00 0.00 C ATOM 154 NE ARG A 10 1.393 -0.072 2.694 1.00 0.00 N ATOM 155 CZ ARG A 10 0.760 -0.867 3.557 1.00 0.00 C ATOM 156 NH1 ARG A 10 -0.338 -0.445 4.174 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.224 -2.085 3.805 1.00 0.00 N ATOM 0 H ARG A 10 1.188 0.566 -2.630 1.00 0.00 H new ATOM 0 HA ARG A 10 2.863 2.229 -1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.489 1.840 -0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.920 0.250 0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.789 1.711 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.563 2.950 1.162 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.056 1.922 3.230 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.115 1.255 2.110 1.00 0.00 H new ATOM 0 HE ARG A 10 2.237 -0.426 2.243 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.700 0.490 3.988 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.819 -1.056 4.834 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.067 -2.415 3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.738 -2.691 4.466 1.00 0.00 H new ATOM 171 N LEU A 11 3.255 -1.064 -0.904 1.00 0.00 N ATOM 172 CA LEU A 11 4.187 -2.126 -0.547 1.00 0.00 C ATOM 173 C LEU A 11 5.570 -1.548 -0.558 1.00 0.00 C ATOM 174 O LEU A 11 6.373 -1.764 0.357 1.00 0.00 O ATOM 175 CB LEU A 11 4.084 -3.303 -1.522 1.00 0.00 C ATOM 176 CG LEU A 11 4.212 -4.689 -0.886 1.00 0.00 C ATOM 177 CD1 LEU A 11 3.890 -5.773 -1.903 1.00 0.00 C ATOM 178 CD2 LEU A 11 5.608 -4.889 -0.316 1.00 0.00 C ATOM 0 H LEU A 11 2.418 -1.394 -1.384 1.00 0.00 H new ATOM 0 HA LEU A 11 3.946 -2.512 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.125 -3.244 -2.037 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.860 -3.195 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 11 3.495 -4.760 -0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.986 -6.752 -1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.870 -5.642 -2.264 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.583 -5.703 -2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.680 -5.880 0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.344 -4.798 -1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.802 -4.132 0.444 1.00 0.00 H new ATOM 190 N VAL A 12 5.807 -0.709 -1.553 1.00 0.00 N ATOM 191 CA VAL A 12 7.055 -0.015 -1.599 1.00 0.00 C ATOM 192 C VAL A 12 7.106 0.872 -0.369 1.00 0.00 C ATOM 193 O VAL A 12 8.038 0.825 0.439 1.00 0.00 O ATOM 194 CB VAL A 12 7.225 0.826 -2.877 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.651 1.340 -2.992 1.00 0.00 C ATOM 196 CG2 VAL A 12 6.841 0.015 -4.105 1.00 0.00 C ATOM 0 H VAL A 12 5.161 -0.504 -2.316 1.00 0.00 H new ATOM 0 HA VAL A 12 7.871 -0.737 -1.613 1.00 0.00 H new ATOM 0 HB VAL A 12 6.558 1.686 -2.816 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.752 1.932 -3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.885 1.961 -2.127 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.340 0.496 -3.030 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.968 0.626 -4.999 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.480 -0.865 -4.174 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.800 -0.298 -4.024 1.00 0.00 H new ATOM 206 N LEU A 13 6.036 1.630 -0.200 1.00 0.00 N ATOM 207 CA LEU A 13 5.896 2.477 0.966 1.00 0.00 C ATOM 208 C LEU A 13 5.402 1.681 2.180 1.00 0.00 C ATOM 209 O LEU A 13 5.269 2.230 3.274 1.00 0.00 O ATOM 210 CB LEU A 13 5.017 3.695 0.717 1.00 0.00 C ATOM 211 CG LEU A 13 4.822 4.091 -0.750 1.00 0.00 C ATOM 212 CD1 LEU A 13 3.698 5.106 -0.882 1.00 0.00 C ATOM 213 CD2 LEU A 13 6.115 4.648 -1.327 1.00 0.00 C ATOM 0 H LEU A 13 5.255 1.674 -0.855 1.00 0.00 H new ATOM 0 HA LEU A 13 6.894 2.855 1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.037 3.508 1.156 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.447 4.544 1.248 1.00 0.00 H new ATOM 0 HG LEU A 13 4.549 3.200 -1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.573 5.376 -1.931 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.771 4.673 -0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.943 5.997 -0.304 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.959 4.924 -2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.417 5.528 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.897 3.891 -1.265 1.00 0.00 H new ATOM 225 N ARG A 14 5.192 0.371 2.016 1.00 0.00 N ATOM 226 CA ARG A 14 4.804 -0.456 3.128 1.00 0.00 C ATOM 227 C ARG A 14 6.001 -0.426 4.059 1.00 0.00 C ATOM 228 O ARG A 14 5.891 -0.324 5.281 1.00 0.00 O ATOM 229 CB ARG A 14 4.496 -1.891 2.694 1.00 0.00 C ATOM 230 CG ARG A 14 4.479 -2.888 3.841 1.00 0.00 C ATOM 231 CD ARG A 14 5.847 -3.519 4.045 1.00 0.00 C ATOM 232 NE ARG A 14 5.907 -4.880 3.519 1.00 0.00 N ATOM 233 CZ ARG A 14 7.007 -5.628 3.523 1.00 0.00 C ATOM 234 NH1 ARG A 14 8.140 -5.154 4.026 1.00 0.00 N ATOM 235 NH2 ARG A 14 6.975 -6.857 3.024 1.00 0.00 N ATOM 0 H ARG A 14 5.287 -0.122 1.128 1.00 0.00 H new ATOM 0 HA ARG A 14 3.891 -0.091 3.599 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.528 -1.910 2.194 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.239 -2.207 1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.167 -2.386 4.757 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.744 -3.667 3.638 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.605 -2.908 3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.086 -3.531 5.108 1.00 0.00 H new ATOM 0 HE ARG A 14 5.055 -5.281 3.125 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.171 -4.211 4.413 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.980 -5.733 4.026 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.107 -7.228 2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.818 -7.431 3.027 1.00 0.00 H new ATOM 249 N CYS A 15 7.161 -0.467 3.396 1.00 0.00 N ATOM 250 CA CYS A 15 8.463 -0.397 4.035 1.00 0.00 C ATOM 251 C CYS A 15 8.928 1.058 4.138 1.00 0.00 C ATOM 252 O CYS A 15 9.875 1.362 4.862 1.00 0.00 O ATOM 253 CB CYS A 15 9.474 -1.183 3.204 1.00 0.00 C ATOM 254 SG CYS A 15 10.244 -2.568 4.075 1.00 0.00 S ATOM 0 H CYS A 15 7.214 -0.551 2.381 1.00 0.00 H new ATOM 0 HA CYS A 15 8.387 -0.820 5.037 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.975 -1.563 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.256 -0.502 2.867 1.00 0.00 H new ATOM 0 HG CYS A 15 11.081 -3.168 3.282 1.00 0.00 H new ATOM 260 N SER A 16 8.273 1.942 3.370 1.00 0.00 N ATOM 261 CA SER A 16 8.626 3.369 3.325 1.00 0.00 C ATOM 262 C SER A 16 9.265 3.844 4.629 1.00 0.00 C ATOM 263 O SER A 16 8.559 3.867 5.660 1.00 0.00 O ATOM 264 CB SER A 16 7.396 4.235 3.045 1.00 0.00 C ATOM 265 OG SER A 16 7.513 4.893 1.795 1.00 0.00 O ATOM 266 OXT SER A 16 10.465 4.189 4.607 1.00 0.00 O ATOM 0 H SER A 16 7.490 1.690 2.767 1.00 0.00 H new ATOM 0 HA SER A 16 9.348 3.477 2.516 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.500 3.614 3.051 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.278 4.973 3.839 1.00 0.00 H new ATOM 0 HG SER A 16 7.170 5.808 1.873 1.00 0.00 H new