USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -10.671 -6.557 -2.755 1.00 0.00 N ATOM 19 CA THR A 2 -10.785 -7.400 -1.570 1.00 0.00 C ATOM 20 C THR A 2 -10.472 -6.606 -0.306 1.00 0.00 C ATOM 21 O THR A 2 -10.252 -5.397 -0.359 1.00 0.00 O ATOM 22 CB THR A 2 -9.843 -8.600 -1.680 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.491 -8.179 -1.653 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.048 -9.408 -2.942 1.00 0.00 C ATOM 0 HA THR A 2 -11.812 -7.759 -1.507 1.00 0.00 H new ATOM 0 HB THR A 2 -10.077 -9.231 -0.823 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.904 -8.960 -1.723 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.348 -10.244 -2.957 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.069 -9.789 -2.968 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.875 -8.774 -3.812 1.00 0.00 H new ATOM 32 N SER A 3 -10.454 -7.296 0.830 1.00 0.00 N ATOM 33 CA SER A 3 -10.167 -6.654 2.108 1.00 0.00 C ATOM 34 C SER A 3 -8.665 -6.584 2.358 1.00 0.00 C ATOM 35 O SER A 3 -8.174 -5.651 2.992 1.00 0.00 O ATOM 36 CB SER A 3 -10.851 -7.414 3.247 1.00 0.00 C ATOM 37 OG SER A 3 -10.480 -8.782 3.243 1.00 0.00 O ATOM 0 H SER A 3 -10.634 -8.298 0.892 1.00 0.00 H new ATOM 0 HA SER A 3 -10.557 -5.637 2.071 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.581 -6.964 4.202 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.933 -7.327 3.148 1.00 0.00 H new ATOM 0 HG SER A 3 -10.929 -9.245 3.981 1.00 0.00 H new ATOM 43 N GLU A 4 -7.940 -7.578 1.854 1.00 0.00 N ATOM 44 CA GLU A 4 -6.492 -7.629 2.023 1.00 0.00 C ATOM 45 C GLU A 4 -5.819 -6.460 1.309 1.00 0.00 C ATOM 46 O GLU A 4 -4.846 -5.894 1.805 1.00 0.00 O ATOM 47 CB GLU A 4 -5.941 -8.952 1.487 1.00 0.00 C ATOM 48 CG GLU A 4 -5.899 -10.058 2.529 1.00 0.00 C ATOM 49 CD GLU A 4 -6.942 -11.131 2.285 1.00 0.00 C ATOM 50 OE1 GLU A 4 -7.990 -10.814 1.681 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.714 -12.287 2.697 1.00 0.00 O ATOM 0 H GLU A 4 -8.331 -8.358 1.326 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.273 -7.556 3.088 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.554 -9.278 0.647 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.935 -8.788 1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.909 -10.513 2.530 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.052 -9.626 3.518 1.00 0.00 H new ATOM 58 N GLU A 5 -6.346 -6.103 0.142 1.00 0.00 N ATOM 59 CA GLU A 5 -5.797 -5.002 -0.639 1.00 0.00 C ATOM 60 C GLU A 5 -5.888 -3.689 0.132 1.00 0.00 C ATOM 61 O GLU A 5 -5.042 -2.808 -0.019 1.00 0.00 O ATOM 62 CB GLU A 5 -6.538 -4.876 -1.972 1.00 0.00 C ATOM 63 CG GLU A 5 -6.336 -6.066 -2.895 1.00 0.00 C ATOM 64 CD GLU A 5 -5.223 -5.841 -3.900 1.00 0.00 C ATOM 65 OE1 GLU A 5 -4.098 -5.502 -3.476 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.476 -6.005 -5.112 1.00 0.00 O ATOM 0 H GLU A 5 -7.152 -6.561 -0.283 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.746 -5.216 -0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.603 -4.756 -1.776 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.203 -3.972 -2.480 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.109 -6.950 -2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.265 -6.271 -3.427 1.00 0.00 H new ATOM 73 N ARG A 6 -6.921 -3.565 0.961 1.00 0.00 N ATOM 74 CA ARG A 6 -7.122 -2.359 1.757 1.00 0.00 C ATOM 75 C ARG A 6 -5.973 -2.159 2.740 1.00 0.00 C ATOM 76 O ARG A 6 -5.562 -1.030 3.007 1.00 0.00 O ATOM 77 CB ARG A 6 -8.449 -2.438 2.513 1.00 0.00 C ATOM 78 CG ARG A 6 -9.094 -1.083 2.753 1.00 0.00 C ATOM 79 CD ARG A 6 -10.385 -1.212 3.544 1.00 0.00 C ATOM 80 NE ARG A 6 -10.135 -1.424 4.969 1.00 0.00 N ATOM 81 CZ ARG A 6 -11.039 -1.909 5.816 1.00 0.00 C ATOM 82 NH1 ARG A 6 -12.253 -2.232 5.388 1.00 0.00 N ATOM 83 NH2 ARG A 6 -10.729 -2.070 7.095 1.00 0.00 N ATOM 0 H ARG A 6 -7.631 -4.284 1.099 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.149 -1.506 1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.141 -3.066 1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.282 -2.927 3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.399 -0.439 3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.299 -0.602 1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.983 -0.311 3.411 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.970 -2.044 3.151 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.213 -1.186 5.335 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.497 -2.109 4.405 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.942 -2.603 6.042 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.798 -1.822 7.429 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.422 -2.442 7.745 1.00 0.00 H new ATOM 97 N ALA A 7 -5.462 -3.261 3.276 1.00 0.00 N ATOM 98 CA ALA A 7 -4.361 -3.207 4.231 1.00 0.00 C ATOM 99 C ALA A 7 -3.075 -2.736 3.561 1.00 0.00 C ATOM 100 O ALA A 7 -2.254 -2.058 4.179 1.00 0.00 O ATOM 101 CB ALA A 7 -4.154 -4.570 4.874 1.00 0.00 C ATOM 0 H ALA A 7 -5.792 -4.203 3.066 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.620 -2.486 5.006 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.329 -4.516 5.585 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.063 -4.868 5.396 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.921 -5.304 4.103 1.00 0.00 H new ATOM 107 N ALA A 8 -2.908 -3.099 2.294 1.00 0.00 N ATOM 108 CA ALA A 8 -1.722 -2.713 1.539 1.00 0.00 C ATOM 109 C ALA A 8 -1.873 -1.311 0.958 1.00 0.00 C ATOM 110 O ALA A 8 -0.891 -0.587 0.795 1.00 0.00 O ATOM 111 CB ALA A 8 -1.451 -3.719 0.431 1.00 0.00 C ATOM 0 H ALA A 8 -3.579 -3.660 1.769 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.873 -2.705 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.563 -3.418 -0.124 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.290 -4.705 0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.306 -3.756 -0.244 1.00 0.00 H new ATOM 117 N ARG A 9 -3.109 -0.934 0.647 1.00 0.00 N ATOM 118 CA ARG A 9 -3.388 0.382 0.083 1.00 0.00 C ATOM 119 C ARG A 9 -3.052 1.484 1.083 1.00 0.00 C ATOM 120 O ARG A 9 -2.505 2.523 0.716 1.00 0.00 O ATOM 121 CB ARG A 9 -4.858 0.480 -0.333 1.00 0.00 C ATOM 122 CG ARG A 9 -5.053 0.989 -1.752 1.00 0.00 C ATOM 123 CD ARG A 9 -6.287 1.870 -1.863 1.00 0.00 C ATOM 124 NE ARG A 9 -6.308 2.626 -3.113 1.00 0.00 N ATOM 125 CZ ARG A 9 -6.673 2.111 -4.285 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.049 0.840 -4.371 1.00 0.00 N ATOM 127 NH2 ARG A 9 -6.664 2.868 -5.374 1.00 0.00 N ATOM 0 H ARG A 9 -3.933 -1.521 0.776 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.760 0.514 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.320 -0.503 -0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.380 1.143 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.173 1.553 -2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.146 0.143 -2.434 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.182 1.251 -1.799 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.316 2.561 -1.021 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.026 3.606 -3.086 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.059 0.254 -3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.328 0.450 -5.272 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.377 3.845 -5.314 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.944 2.473 -6.272 1.00 0.00 H new ATOM 141 N LEU A 10 -3.381 1.246 2.347 1.00 0.00 N ATOM 142 CA LEU A 10 -3.115 2.218 3.402 1.00 0.00 C ATOM 143 C LEU A 10 -1.687 2.075 3.923 1.00 0.00 C ATOM 144 O LEU A 10 -1.071 3.054 4.346 1.00 0.00 O ATOM 145 CB LEU A 10 -4.109 2.040 4.550 1.00 0.00 C ATOM 146 CG LEU A 10 -5.583 2.148 4.154 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.472 1.559 5.238 1.00 0.00 C ATOM 148 CD2 LEU A 10 -5.955 3.597 3.884 1.00 0.00 C ATOM 0 H LEU A 10 -3.832 0.389 2.667 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.232 3.217 2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.942 1.065 5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.898 2.790 5.313 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.738 1.577 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.517 1.645 4.938 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.221 0.508 5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.316 2.101 6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.007 3.656 3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.785 4.190 4.783 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.340 3.985 3.072 1.00 0.00 H new ATOM 160 N ALA A 11 -1.168 0.852 3.886 1.00 0.00 N ATOM 161 CA ALA A 11 0.185 0.582 4.353 1.00 0.00 C ATOM 162 C ALA A 11 1.211 1.409 3.583 1.00 0.00 C ATOM 163 O ALA A 11 2.300 1.686 4.084 1.00 0.00 O ATOM 164 CB ALA A 11 0.499 -0.901 4.226 1.00 0.00 C ATOM 0 H ALA A 11 -1.665 0.032 3.537 1.00 0.00 H new ATOM 0 HA ALA A 11 0.243 0.868 5.403 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.513 -1.090 4.578 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.206 -1.475 4.827 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.416 -1.202 3.182 1.00 0.00 H new