USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot 82:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 -0.297 9.551 -6.672 1.00 0.00 N ATOM 49 CA PRO A 4 0.864 8.810 -6.190 1.00 0.00 C ATOM 50 C PRO A 4 0.644 8.241 -4.789 1.00 0.00 C ATOM 51 O PRO A 4 1.534 7.604 -4.224 1.00 0.00 O ATOM 52 CB PRO A 4 1.992 9.857 -6.171 1.00 0.00 C ATOM 53 CG PRO A 4 1.383 11.140 -6.653 1.00 0.00 C ATOM 54 CD PRO A 4 -0.105 10.993 -6.512 1.00 0.00 C ATOM 0 HA PRO A 4 1.082 7.949 -6.822 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.398 9.973 -5.166 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.817 9.552 -6.815 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.745 11.984 -6.067 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.656 11.332 -7.691 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.457 11.344 -5.542 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.643 11.561 -7.271 1.00 0.00 H new ATOM 62 N VAL A 5 -0.552 8.452 -4.239 1.00 0.00 N ATOM 63 CA VAL A 5 -0.883 7.936 -2.917 1.00 0.00 C ATOM 64 C VAL A 5 -1.341 6.498 -3.054 1.00 0.00 C ATOM 65 O VAL A 5 -0.986 5.625 -2.262 1.00 0.00 O ATOM 66 CB VAL A 5 -1.982 8.789 -2.238 1.00 0.00 C ATOM 67 CG1 VAL A 5 -3.378 8.241 -2.513 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.727 8.890 -0.742 1.00 0.00 C ATOM 0 H VAL A 5 -1.303 8.975 -4.689 1.00 0.00 H new ATOM 0 HA VAL A 5 0.004 7.986 -2.285 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.937 9.789 -2.670 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.119 8.869 -2.018 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.563 8.239 -3.587 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.451 7.223 -2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.509 9.493 -0.280 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.732 7.892 -0.304 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.758 9.358 -0.569 1.00 0.00 H new ATOM 78 N LEU A 6 -2.122 6.276 -4.098 1.00 0.00 N ATOM 79 CA LEU A 6 -2.648 4.966 -4.420 1.00 0.00 C ATOM 80 C LEU A 6 -1.517 3.945 -4.511 1.00 0.00 C ATOM 81 O LEU A 6 -1.582 2.873 -3.910 1.00 0.00 O ATOM 82 CB LEU A 6 -3.394 5.055 -5.748 1.00 0.00 C ATOM 83 CG LEU A 6 -3.841 3.720 -6.342 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.806 3.020 -5.400 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.479 3.935 -7.706 1.00 0.00 C ATOM 0 H LEU A 6 -2.409 7.007 -4.749 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.330 4.640 -3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.273 5.684 -5.609 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.753 5.558 -6.472 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.966 3.083 -6.471 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.116 2.070 -5.836 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.314 2.837 -4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.682 3.650 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.792 2.975 -8.117 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.347 4.586 -7.603 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.756 4.398 -8.377 1.00 0.00 H new ATOM 97 N GLY A 7 -0.476 4.299 -5.259 1.00 0.00 N ATOM 98 CA GLY A 7 0.666 3.418 -5.409 1.00 0.00 C ATOM 99 C GLY A 7 1.455 3.282 -4.122 1.00 0.00 C ATOM 100 O GLY A 7 2.119 2.273 -3.894 1.00 0.00 O ATOM 0 H GLY A 7 -0.404 5.182 -5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.324 2.434 -5.730 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.318 3.801 -6.194 1.00 0.00 H new ATOM 104 N LEU A 8 1.367 4.304 -3.276 1.00 0.00 N ATOM 105 CA LEU A 8 2.051 4.323 -1.997 1.00 0.00 C ATOM 106 C LEU A 8 1.311 3.446 -0.999 1.00 0.00 C ATOM 107 O LEU A 8 1.909 2.745 -0.182 1.00 0.00 O ATOM 108 CB LEU A 8 2.094 5.768 -1.498 1.00 0.00 C ATOM 109 CG LEU A 8 1.644 5.975 -0.060 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.611 5.312 0.910 1.00 0.00 C ATOM 111 CD2 LEU A 8 1.499 7.457 0.250 1.00 0.00 C ATOM 0 H LEU A 8 0.817 5.142 -3.463 1.00 0.00 H new ATOM 0 HA LEU A 8 3.064 3.936 -2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.114 6.139 -1.599 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.467 6.378 -2.148 1.00 0.00 H new ATOM 0 HG LEU A 8 0.668 5.505 0.062 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.269 5.473 1.932 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.654 4.242 0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.604 5.745 0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.176 7.583 1.284 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.458 7.954 0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.758 7.898 -0.417 1.00 0.00 H new ATOM 123 N VAL A 9 -0.003 3.514 -1.090 1.00 0.00 N ATOM 124 CA VAL A 9 -0.897 2.771 -0.229 1.00 0.00 C ATOM 125 C VAL A 9 -0.953 1.326 -0.687 1.00 0.00 C ATOM 126 O VAL A 9 -0.754 0.402 0.098 1.00 0.00 O ATOM 127 CB VAL A 9 -2.292 3.438 -0.238 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.314 2.648 -1.051 1.00 0.00 C ATOM 129 CG2 VAL A 9 -2.789 3.658 1.183 1.00 0.00 C ATOM 0 H VAL A 9 -0.485 4.096 -1.775 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.532 2.780 0.798 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.179 4.405 -0.728 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.275 3.161 -1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.974 2.568 -2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.423 1.650 -0.627 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.772 4.128 1.156 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.860 2.699 1.696 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.092 4.305 1.716 1.00 0.00 H new ATOM 139 N GLY A 10 -1.168 1.150 -1.983 1.00 0.00 N ATOM 140 CA GLY A 10 -1.184 -0.176 -2.550 1.00 0.00 C ATOM 141 C GLY A 10 0.187 -0.795 -2.441 1.00 0.00 C ATOM 142 O GLY A 10 0.336 -2.016 -2.475 1.00 0.00 O ATOM 0 H GLY A 10 -1.331 1.905 -2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.915 -0.795 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.491 -0.131 -3.595 1.00 0.00 H new ATOM 146 N SER A 11 1.198 0.065 -2.282 1.00 0.00 N ATOM 147 CA SER A 11 2.569 -0.406 -2.135 1.00 0.00 C ATOM 148 C SER A 11 2.706 -1.149 -0.815 1.00 0.00 C ATOM 149 O SER A 11 3.209 -2.272 -0.765 1.00 0.00 O ATOM 150 CB SER A 11 3.554 0.764 -2.183 1.00 0.00 C ATOM 151 OG SER A 11 4.135 0.889 -3.470 1.00 0.00 O ATOM 0 H SER A 11 1.090 1.079 -2.253 1.00 0.00 H new ATOM 0 HA SER A 11 2.801 -1.079 -2.961 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.039 1.688 -1.922 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.337 0.615 -1.440 1.00 0.00 H new ATOM 0 HG SER A 11 3.524 1.379 -4.059 1.00 0.00 H new ATOM 157 N ALA A 12 2.231 -0.514 0.251 1.00 0.00 N ATOM 158 CA ALA A 12 2.271 -1.103 1.578 1.00 0.00 C ATOM 159 C ALA A 12 1.100 -2.060 1.779 1.00 0.00 C ATOM 160 O ALA A 12 1.165 -2.969 2.607 1.00 0.00 O ATOM 161 CB ALA A 12 2.256 -0.014 2.640 1.00 0.00 C ATOM 0 H ALA A 12 1.812 0.415 0.217 1.00 0.00 H new ATOM 0 HA ALA A 12 3.196 -1.671 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.286 -0.470 3.629 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.125 0.632 2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.346 0.578 2.541 1.00 0.00 H new ATOM 167 N LEU A 13 0.026 -1.851 1.015 1.00 0.00 N ATOM 168 CA LEU A 13 -1.158 -2.702 1.114 1.00 0.00 C ATOM 169 C LEU A 13 -0.786 -4.162 0.917 1.00 0.00 C ATOM 170 O LEU A 13 -1.103 -5.017 1.744 1.00 0.00 O ATOM 171 CB LEU A 13 -2.165 -2.302 0.050 1.00 0.00 C ATOM 172 CG LEU A 13 -3.559 -2.911 0.209 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.441 -2.011 1.060 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.194 -3.148 -1.153 1.00 0.00 C ATOM 0 H LEU A 13 -0.047 -1.104 0.325 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.591 -2.575 2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.258 -1.216 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.771 -2.587 -0.926 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.460 -3.871 0.715 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.429 -2.461 1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.993 -1.891 2.047 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.534 -1.036 0.582 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.185 -3.582 -1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.280 -2.200 -1.684 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.572 -3.832 -1.730 1.00 0.00 H new ATOM 186 N GLY A 14 -0.082 -4.430 -0.174 1.00 0.00 N ATOM 187 CA GLY A 14 0.360 -5.778 -0.456 1.00 0.00 C ATOM 188 C GLY A 14 1.456 -6.191 0.498 1.00 0.00 C ATOM 189 O GLY A 14 1.717 -7.377 0.696 1.00 0.00 O ATOM 0 H GLY A 14 0.191 -3.735 -0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.481 -6.467 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.722 -5.840 -1.482 1.00 0.00 H new ATOM 193 N GLY A 15 2.097 -5.188 1.091 1.00 0.00 N ATOM 194 CA GLY A 15 3.172 -5.438 2.033 1.00 0.00 C ATOM 195 C GLY A 15 2.665 -5.905 3.383 1.00 0.00 C ATOM 196 O GLY A 15 3.406 -6.517 4.152 1.00 0.00 O ATOM 0 H GLY A 15 1.889 -4.202 0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.844 -6.191 1.621 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.756 -4.527 2.163 1.00 0.00 H new