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= 0.141 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -11.196 -6.302 -1.772 1.00 0.00 N ATOM 19 CA THR A 2 -10.831 -7.324 -0.800 1.00 0.00 C ATOM 20 C THR A 2 -10.360 -6.690 0.504 1.00 0.00 C ATOM 21 O THR A 2 -10.388 -5.470 0.659 1.00 0.00 O ATOM 22 CB THR A 2 -9.733 -8.227 -1.366 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.484 -7.560 -1.360 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.004 -8.681 -2.783 1.00 0.00 C ATOM 0 HA THR A 2 -11.716 -7.925 -0.593 1.00 0.00 H new ATOM 0 HB THR A 2 -9.716 -9.103 -0.718 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.794 -8.154 -1.724 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.187 -9.318 -3.124 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.938 -9.242 -2.813 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.082 -7.811 -3.435 1.00 0.00 H new ATOM 32 N SER A 3 -9.927 -7.528 1.441 1.00 0.00 N ATOM 33 CA SER A 3 -9.450 -7.050 2.732 1.00 0.00 C ATOM 34 C SER A 3 -7.950 -6.775 2.692 1.00 0.00 C ATOM 35 O SER A 3 -7.467 -5.820 3.299 1.00 0.00 O ATOM 36 CB SER A 3 -9.762 -8.073 3.826 1.00 0.00 C ATOM 37 OG SER A 3 -9.326 -7.614 5.094 1.00 0.00 O ATOM 0 H SER A 3 -9.897 -8.541 1.329 1.00 0.00 H new ATOM 0 HA SER A 3 -9.966 -6.117 2.957 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.835 -8.264 3.854 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.276 -9.020 3.592 1.00 0.00 H new ATOM 0 HG SER A 3 -9.539 -8.285 5.776 1.00 0.00 H new ATOM 43 N GLU A 4 -7.219 -7.620 1.972 1.00 0.00 N ATOM 44 CA GLU A 4 -5.774 -7.468 1.852 1.00 0.00 C ATOM 45 C GLU A 4 -5.421 -6.190 1.097 1.00 0.00 C ATOM 46 O GLU A 4 -4.459 -5.502 1.438 1.00 0.00 O ATOM 47 CB GLU A 4 -5.169 -8.683 1.141 1.00 0.00 C ATOM 48 CG GLU A 4 -4.027 -9.328 1.908 1.00 0.00 C ATOM 49 CD GLU A 4 -3.699 -10.719 1.402 1.00 0.00 C ATOM 50 OE1 GLU A 4 -3.884 -10.971 0.192 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.255 -11.558 2.214 1.00 0.00 O ATOM 0 H GLU A 4 -7.603 -8.416 1.463 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.356 -7.400 2.856 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.951 -9.425 0.977 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.809 -8.377 0.159 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.141 -8.698 1.830 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.288 -9.382 2.965 1.00 0.00 H new ATOM 58 N GLU A 5 -6.206 -5.879 0.071 1.00 0.00 N ATOM 59 CA GLU A 5 -5.976 -4.683 -0.730 1.00 0.00 C ATOM 60 C GLU A 5 -6.135 -3.423 0.115 1.00 0.00 C ATOM 61 O GLU A 5 -5.388 -2.458 -0.044 1.00 0.00 O ATOM 62 CB GLU A 5 -6.945 -4.642 -1.914 1.00 0.00 C ATOM 63 CG GLU A 5 -6.665 -5.703 -2.966 1.00 0.00 C ATOM 64 CD GLU A 5 -5.828 -5.177 -4.116 1.00 0.00 C ATOM 65 OE1 GLU A 5 -6.394 -4.503 -5.002 1.00 0.00 O ATOM 66 OE2 GLU A 5 -4.607 -5.439 -4.130 1.00 0.00 O ATOM 0 H GLU A 5 -7.006 -6.438 -0.225 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.954 -4.720 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.963 -4.768 -1.544 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.895 -3.658 -2.380 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.150 -6.543 -2.501 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.610 -6.084 -3.354 1.00 0.00 H new ATOM 73 N ARG A 6 -7.113 -3.440 1.016 1.00 0.00 N ATOM 74 CA ARG A 6 -7.370 -2.299 1.887 1.00 0.00 C ATOM 75 C ARG A 6 -6.198 -2.061 2.833 1.00 0.00 C ATOM 76 O ARG A 6 -5.748 -0.929 3.006 1.00 0.00 O ATOM 77 CB ARG A 6 -8.652 -2.524 2.690 1.00 0.00 C ATOM 78 CG ARG A 6 -9.190 -1.261 3.346 1.00 0.00 C ATOM 79 CD ARG A 6 -9.410 -1.456 4.837 1.00 0.00 C ATOM 80 NE ARG A 6 -10.206 -2.648 5.123 1.00 0.00 N ATOM 81 CZ ARG A 6 -11.525 -2.714 4.963 1.00 0.00 C ATOM 82 NH1 ARG A 6 -12.202 -1.661 4.521 1.00 0.00 N ATOM 83 NH2 ARG A 6 -12.170 -3.838 5.246 1.00 0.00 N ATOM 0 H ARG A 6 -7.740 -4.231 1.162 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.492 -1.415 1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.416 -2.935 2.030 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.462 -3.271 3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.491 -0.440 3.185 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.130 -0.977 2.873 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.445 -1.536 5.338 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.911 -0.579 5.247 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.722 -3.478 5.465 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.711 -0.794 4.302 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.213 -1.719 4.401 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.655 -4.650 5.586 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.181 -3.890 5.124 1.00 0.00 H new ATOM 97 N ALA A 7 -5.708 -3.136 3.442 1.00 0.00 N ATOM 98 CA ALA A 7 -4.588 -3.042 4.369 1.00 0.00 C ATOM 99 C ALA A 7 -3.282 -2.777 3.628 1.00 0.00 C ATOM 100 O ALA A 7 -2.373 -2.140 4.159 1.00 0.00 O ATOM 101 CB ALA A 7 -4.480 -4.315 5.197 1.00 0.00 C ATOM 0 H ALA A 7 -6.069 -4.081 3.310 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.772 -2.201 5.038 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.639 -4.231 5.885 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.400 -4.460 5.764 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.324 -5.167 4.536 1.00 0.00 H new ATOM 107 N ALA A 8 -3.196 -3.271 2.397 1.00 0.00 N ATOM 108 CA ALA A 8 -2.002 -3.087 1.582 1.00 0.00 C ATOM 109 C ALA A 8 -2.007 -1.725 0.895 1.00 0.00 C ATOM 110 O ALA A 8 -0.952 -1.189 0.553 1.00 0.00 O ATOM 111 CB ALA A 8 -1.894 -4.199 0.549 1.00 0.00 C ATOM 0 H ALA A 8 -3.939 -3.802 1.943 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.134 -3.128 2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.998 -4.050 -0.054 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.835 -5.162 1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.772 -4.182 -0.097 1.00 0.00 H new ATOM 117 N ARG A 9 -3.198 -1.167 0.697 1.00 0.00 N ATOM 118 CA ARG A 9 -3.337 0.134 0.051 1.00 0.00 C ATOM 119 C ARG A 9 -2.519 1.197 0.780 1.00 0.00 C ATOM 120 O ARG A 9 -2.057 2.164 0.174 1.00 0.00 O ATOM 121 CB ARG A 9 -4.811 0.547 0.006 1.00 0.00 C ATOM 122 CG ARG A 9 -5.393 0.572 -1.398 1.00 0.00 C ATOM 123 CD ARG A 9 -6.828 0.068 -1.417 1.00 0.00 C ATOM 124 NE ARG A 9 -7.792 1.161 -1.529 1.00 0.00 N ATOM 125 CZ ARG A 9 -8.215 1.888 -0.496 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.764 1.645 0.728 1.00 0.00 N ATOM 127 NH2 ARG A 9 -9.091 2.864 -0.690 1.00 0.00 N ATOM 0 H ARG A 9 -4.081 -1.596 0.975 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.958 0.049 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.392 -0.142 0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.916 1.536 0.452 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.358 1.589 -1.789 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.781 -0.044 -2.057 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.960 -0.618 -2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.026 -0.497 -0.506 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.163 1.380 -2.453 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.088 0.897 0.883 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.093 2.206 1.514 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.440 3.057 -1.629 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.416 3.422 0.100 1.00 0.00 H new ATOM 141 N LEU A 10 -2.346 1.010 2.084 1.00 0.00 N ATOM 142 CA LEU A 10 -1.586 1.951 2.897 1.00 0.00 C ATOM 143 C LEU A 10 -0.278 1.332 3.388 1.00 0.00 C ATOM 144 O LEU A 10 0.609 2.040 3.867 1.00 0.00 O ATOM 145 CB LEU A 10 -2.423 2.414 4.092 1.00 0.00 C ATOM 146 CG LEU A 10 -2.975 1.290 4.971 1.00 0.00 C ATOM 147 CD1 LEU A 10 -2.976 1.707 6.433 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.377 0.906 4.522 1.00 0.00 C ATOM 0 H LEU A 10 -2.722 0.215 2.600 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.342 2.810 2.272 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.812 3.072 4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.258 3.009 3.722 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.329 0.419 4.865 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.372 0.895 7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.957 1.933 6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.600 2.592 6.558 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.756 0.105 5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.034 1.772 4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.347 0.565 3.487 1.00 0.00 H new ATOM 160 N ALA A 11 -0.161 0.011 3.271 1.00 0.00 N ATOM 161 CA ALA A 11 1.040 -0.690 3.707 1.00 0.00 C ATOM 162 C ALA A 11 2.219 -0.383 2.789 1.00 0.00 C ATOM 163 O ALA A 11 3.272 0.065 3.243 1.00 0.00 O ATOM 164 CB ALA A 11 0.786 -2.188 3.760 1.00 0.00 C ATOM 0 H ALA A 11 -0.883 -0.593 2.878 1.00 0.00 H new ATOM 0 HA ALA A 11 1.292 -0.340 4.708 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.691 -2.699 4.087 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.022 -2.395 4.462 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.506 -2.545 2.769 1.00 0.00 H new