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= 0.0832 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -10.982 -7.087 -2.093 1.00 0.00 N ATOM 19 CA THR A 2 -10.817 -7.879 -0.879 1.00 0.00 C ATOM 20 C THR A 2 -10.416 -6.993 0.296 1.00 0.00 C ATOM 21 O THR A 2 -10.441 -5.766 0.199 1.00 0.00 O ATOM 22 CB THR A 2 -9.762 -8.965 -1.095 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.658 -9.797 0.048 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.384 -8.412 -1.386 1.00 0.00 C ATOM 0 HA THR A 2 -11.773 -8.350 -0.648 1.00 0.00 H new ATOM 0 HB THR A 2 -10.101 -9.528 -1.965 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.980 -10.486 -0.110 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.684 -9.235 -1.529 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.419 -7.805 -2.290 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.054 -7.797 -0.549 1.00 0.00 H new ATOM 32 N SER A 3 -10.048 -7.624 1.407 1.00 0.00 N ATOM 33 CA SER A 3 -9.641 -6.893 2.602 1.00 0.00 C ATOM 34 C SER A 3 -8.136 -6.645 2.600 1.00 0.00 C ATOM 35 O SER A 3 -7.663 -5.641 3.132 1.00 0.00 O ATOM 36 CB SER A 3 -10.040 -7.668 3.858 1.00 0.00 C ATOM 37 OG SER A 3 -11.383 -7.398 4.220 1.00 0.00 O ATOM 0 H SER A 3 -10.023 -8.639 1.504 1.00 0.00 H new ATOM 0 HA SER A 3 -10.150 -5.929 2.601 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.915 -8.737 3.684 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.377 -7.399 4.681 1.00 0.00 H new ATOM 0 HG SER A 3 -11.613 -7.907 5.025 1.00 0.00 H new ATOM 43 N GLU A 4 -7.391 -7.566 1.999 1.00 0.00 N ATOM 44 CA GLU A 4 -5.939 -7.449 1.929 1.00 0.00 C ATOM 45 C GLU A 4 -5.531 -6.186 1.176 1.00 0.00 C ATOM 46 O GLU A 4 -4.591 -5.495 1.567 1.00 0.00 O ATOM 47 CB GLU A 4 -5.341 -8.682 1.245 1.00 0.00 C ATOM 48 CG GLU A 4 -4.739 -9.683 2.219 1.00 0.00 C ATOM 49 CD GLU A 4 -5.419 -11.038 2.158 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.252 -11.742 1.141 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.118 -11.394 3.130 1.00 0.00 O ATOM 0 H GLU A 4 -7.769 -8.402 1.553 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.554 -7.383 2.947 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.118 -9.177 0.661 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.571 -8.361 0.544 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.678 -9.803 2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.814 -9.288 3.232 1.00 0.00 H new ATOM 58 N GLU A 5 -6.242 -5.892 0.093 1.00 0.00 N ATOM 59 CA GLU A 5 -5.952 -4.713 -0.716 1.00 0.00 C ATOM 60 C GLU A 5 -6.076 -3.438 0.114 1.00 0.00 C ATOM 61 O GLU A 5 -5.296 -2.500 -0.053 1.00 0.00 O ATOM 62 CB GLU A 5 -6.896 -4.648 -1.919 1.00 0.00 C ATOM 63 CG GLU A 5 -8.353 -4.440 -1.541 1.00 0.00 C ATOM 64 CD GLU A 5 -8.732 -2.974 -1.465 1.00 0.00 C ATOM 65 OE1 GLU A 5 -8.412 -2.229 -2.415 1.00 0.00 O ATOM 66 OE2 GLU A 5 -9.348 -2.571 -0.457 1.00 0.00 O ATOM 0 H GLU A 5 -7.023 -6.454 -0.245 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.925 -4.793 -1.073 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.580 -3.836 -2.574 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.806 -5.572 -2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.989 -4.938 -2.273 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.545 -4.912 -0.577 1.00 0.00 H new ATOM 73 N ARG A 6 -7.058 -3.411 1.008 1.00 0.00 N ATOM 74 CA ARG A 6 -7.281 -2.251 1.864 1.00 0.00 C ATOM 75 C ARG A 6 -6.185 -2.134 2.918 1.00 0.00 C ATOM 76 O ARG A 6 -5.837 -1.034 3.347 1.00 0.00 O ATOM 77 CB ARG A 6 -8.649 -2.346 2.543 1.00 0.00 C ATOM 78 CG ARG A 6 -8.988 -1.136 3.398 1.00 0.00 C ATOM 79 CD ARG A 6 -10.484 -0.864 3.411 1.00 0.00 C ATOM 80 NE ARG A 6 -10.956 -0.338 2.133 1.00 0.00 N ATOM 81 CZ ARG A 6 -12.169 0.178 1.947 1.00 0.00 C ATOM 82 NH1 ARG A 6 -13.034 0.240 2.952 1.00 0.00 N ATOM 83 NH2 ARG A 6 -12.519 0.635 0.752 1.00 0.00 N ATOM 0 H ARG A 6 -7.712 -4.179 1.159 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.255 -1.359 1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.417 -2.468 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.675 -3.240 3.166 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.638 -1.300 4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.461 -0.261 3.017 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.018 -1.786 3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.716 -0.153 4.204 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.319 -0.368 1.337 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.771 -0.109 3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.962 0.637 2.803 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.859 0.591 -0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.448 1.030 0.609 1.00 0.00 H new ATOM 97 N ALA A 7 -5.645 -3.276 3.331 1.00 0.00 N ATOM 98 CA ALA A 7 -4.588 -3.303 4.336 1.00 0.00 C ATOM 99 C ALA A 7 -3.212 -3.081 3.709 1.00 0.00 C ATOM 100 O ALA A 7 -2.227 -2.880 4.418 1.00 0.00 O ATOM 101 CB ALA A 7 -4.617 -4.622 5.093 1.00 0.00 C ATOM 0 H ALA A 7 -5.922 -4.195 2.985 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.770 -2.486 5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.823 -4.630 5.840 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.582 -4.737 5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.466 -5.446 4.395 1.00 0.00 H new ATOM 107 N ALA A 8 -3.149 -3.121 2.380 1.00 0.00 N ATOM 108 CA ALA A 8 -1.890 -2.924 1.672 1.00 0.00 C ATOM 109 C ALA A 8 -1.867 -1.581 0.949 1.00 0.00 C ATOM 110 O ALA A 8 -0.805 -0.986 0.761 1.00 0.00 O ATOM 111 CB ALA A 8 -1.659 -4.059 0.686 1.00 0.00 C ATOM 0 H ALA A 8 -3.953 -3.288 1.775 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.085 -2.923 2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.716 -3.901 0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.621 -5.006 1.224 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.474 -4.085 -0.037 1.00 0.00 H new ATOM 117 N ARG A 9 -3.041 -1.109 0.543 1.00 0.00 N ATOM 118 CA ARG A 9 -3.151 0.163 -0.161 1.00 0.00 C ATOM 119 C ARG A 9 -3.050 1.335 0.808 1.00 0.00 C ATOM 120 O ARG A 9 -2.140 2.159 0.712 1.00 0.00 O ATOM 121 CB ARG A 9 -4.473 0.233 -0.927 1.00 0.00 C ATOM 122 CG ARG A 9 -4.516 1.339 -1.969 1.00 0.00 C ATOM 123 CD ARG A 9 -5.939 1.634 -2.412 1.00 0.00 C ATOM 124 NE ARG A 9 -5.990 2.674 -3.437 1.00 0.00 N ATOM 125 CZ ARG A 9 -5.883 3.976 -3.178 1.00 0.00 C ATOM 126 NH1 ARG A 9 -5.723 4.400 -1.931 1.00 0.00 N ATOM 127 NH2 ARG A 9 -5.937 4.855 -4.169 1.00 0.00 N ATOM 0 H ARG A 9 -3.929 -1.588 0.689 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.324 0.229 -0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.650 -0.724 -1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.287 0.382 -0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.067 2.244 -1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.918 1.049 -2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.395 0.722 -2.798 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.530 1.945 -1.550 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.115 2.386 -4.408 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.681 3.728 -1.165 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.642 5.398 -1.738 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.060 4.534 -5.129 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.855 5.852 -3.971 1.00 0.00 H new ATOM 141 N LEU A 10 -3.993 1.404 1.738 1.00 0.00 N ATOM 142 CA LEU A 10 -4.018 2.474 2.728 1.00 0.00 C ATOM 143 C LEU A 10 -2.728 2.502 3.542 1.00 0.00 C ATOM 144 O LEU A 10 -2.306 3.556 4.019 1.00 0.00 O ATOM 145 CB LEU A 10 -5.219 2.304 3.662 1.00 0.00 C ATOM 146 CG LEU A 10 -6.577 2.227 2.961 1.00 0.00 C ATOM 147 CD1 LEU A 10 -7.700 2.141 3.984 1.00 0.00 C ATOM 148 CD2 LEU A 10 -6.775 3.429 2.050 1.00 0.00 C ATOM 0 H LEU A 10 -4.753 0.730 1.828 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.108 3.421 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.078 1.397 4.249 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.236 3.138 4.363 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.599 1.325 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.659 2.087 3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.567 1.249 4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.680 3.025 4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.746 3.358 1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.733 4.344 2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.988 3.448 1.296 1.00 0.00 H new ATOM 160 N ALA A 11 -2.105 1.338 3.697 1.00 0.00 N ATOM 161 CA ALA A 11 -0.863 1.231 4.455 1.00 0.00 C ATOM 162 C ALA A 11 0.223 2.123 3.861 1.00 0.00 C ATOM 163 O ALA A 11 1.075 2.644 4.581 1.00 0.00 O ATOM 164 CB ALA A 11 -0.394 -0.215 4.497 1.00 0.00 C ATOM 0 H ALA A 11 -2.439 0.456 3.308 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.058 1.569 5.473 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.534 -0.280 5.066 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.156 -0.831 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.223 -0.572 3.481 1.00 0.00 H new