USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 5 GLN : amide:sc= -0.0344 X(o=-0.034,f=0) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.424 -7.763 0.011 1.00 0.00 N ATOM 57 CA GLU A 4 -7.018 -8.147 -0.042 1.00 0.00 C ATOM 58 C GLU A 4 -6.252 -7.268 -1.025 1.00 0.00 C ATOM 59 O GLU A 4 -5.157 -6.792 -0.725 1.00 0.00 O ATOM 60 CB GLU A 4 -6.884 -9.619 -0.440 1.00 0.00 C ATOM 61 CG GLU A 4 -5.944 -10.408 0.458 1.00 0.00 C ATOM 62 CD GLU A 4 -4.602 -10.674 -0.193 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.189 -9.868 -1.054 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.962 -11.688 0.157 1.00 0.00 O ATOM 0 HA GLU A 4 -6.590 -8.008 0.951 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.870 -10.084 -0.418 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.526 -9.678 -1.468 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.790 -9.860 1.388 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.410 -11.357 0.721 1.00 0.00 H new ATOM 71 N GLN A 5 -6.837 -7.056 -2.196 1.00 0.00 N ATOM 72 CA GLN A 5 -6.215 -6.232 -3.226 1.00 0.00 C ATOM 73 C GLN A 5 -6.203 -4.765 -2.813 1.00 0.00 C ATOM 74 O GLN A 5 -5.232 -4.047 -3.056 1.00 0.00 O ATOM 75 CB GLN A 5 -6.956 -6.394 -4.554 1.00 0.00 C ATOM 76 CG GLN A 5 -6.951 -7.818 -5.082 1.00 0.00 C ATOM 77 CD GLN A 5 -7.810 -7.984 -6.321 1.00 0.00 C ATOM 78 OE1 GLN A 5 -8.709 -8.824 -6.359 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.536 -7.181 -7.342 1.00 0.00 N ATOM 0 H GLN A 5 -7.743 -7.444 -2.458 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.184 -6.565 -3.350 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.988 -6.066 -4.427 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.502 -5.738 -5.297 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.927 -8.113 -5.312 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.309 -8.492 -4.303 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.781 -6.499 -7.266 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.080 -7.246 -8.202 1.00 0.00 H new ATOM 88 N ARG A 6 -7.289 -4.326 -2.187 1.00 0.00 N ATOM 89 CA ARG A 6 -7.409 -2.945 -1.736 1.00 0.00 C ATOM 90 C ARG A 6 -6.295 -2.593 -0.759 1.00 0.00 C ATOM 91 O ARG A 6 -5.688 -1.526 -0.849 1.00 0.00 O ATOM 92 CB ARG A 6 -8.771 -2.722 -1.076 1.00 0.00 C ATOM 93 CG ARG A 6 -9.305 -1.308 -1.239 1.00 0.00 C ATOM 94 CD ARG A 6 -8.706 -0.362 -0.210 1.00 0.00 C ATOM 95 NE ARG A 6 -7.841 0.640 -0.827 1.00 0.00 N ATOM 96 CZ ARG A 6 -8.292 1.732 -1.442 1.00 0.00 C ATOM 97 NH1 ARG A 6 -9.596 1.965 -1.523 1.00 0.00 N ATOM 98 NH2 ARG A 6 -7.436 2.593 -1.976 1.00 0.00 N ATOM 0 H ARG A 6 -8.101 -4.908 -1.980 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.322 -2.295 -2.606 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.490 -3.423 -1.500 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.692 -2.951 -0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.079 -0.946 -2.242 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.390 -1.315 -1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.508 0.137 0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.134 -0.935 0.520 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.832 0.495 -0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.258 1.306 -1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.936 2.803 -1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.433 2.419 -1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.781 3.429 -2.447 1.00 0.00 H new ATOM 112 N ALA A 7 -6.032 -3.498 0.175 1.00 0.00 N ATOM 113 CA ALA A 7 -4.990 -3.289 1.174 1.00 0.00 C ATOM 114 C ALA A 7 -3.635 -3.046 0.516 1.00 0.00 C ATOM 115 O ALA A 7 -2.773 -2.374 1.078 1.00 0.00 O ATOM 116 CB ALA A 7 -4.914 -4.483 2.114 1.00 0.00 C ATOM 0 H ALA A 7 -6.527 -4.386 0.262 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.248 -2.400 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.132 -4.314 2.855 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.871 -4.610 2.619 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.684 -5.382 1.542 1.00 0.00 H new ATOM 122 N ILE A 8 -3.457 -3.599 -0.681 1.00 0.00 N ATOM 123 CA ILE A 8 -2.208 -3.441 -1.416 1.00 0.00 C ATOM 124 C ILE A 8 -2.075 -2.031 -1.980 1.00 0.00 C ATOM 125 O ILE A 8 -1.084 -1.343 -1.737 1.00 0.00 O ATOM 126 CB ILE A 8 -2.110 -4.456 -2.571 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.333 -5.877 -2.048 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.763 -4.344 -3.269 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.230 -6.367 -1.135 1.00 0.00 C ATOM 0 H ILE A 8 -4.161 -4.159 -1.161 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.398 -3.622 -0.710 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.889 -4.230 -3.299 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.281 -5.913 -1.511 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.421 -6.557 -2.895 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.713 -5.069 -4.082 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.645 -3.338 -3.672 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.035 -4.545 -2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.456 -7.380 -0.803 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.283 -6.364 -1.675 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.156 -5.710 -0.269 1.00 0.00 H new ATOM 141 N ARG A 9 -3.080 -1.615 -2.739 1.00 0.00 N ATOM 142 CA ARG A 9 -3.088 -0.290 -3.351 1.00 0.00 C ATOM 143 C ARG A 9 -2.810 0.802 -2.321 1.00 0.00 C ATOM 144 O ARG A 9 -2.180 1.814 -2.630 1.00 0.00 O ATOM 145 CB ARG A 9 -4.434 -0.032 -4.032 1.00 0.00 C ATOM 146 CG ARG A 9 -4.462 -0.439 -5.496 1.00 0.00 C ATOM 147 CD ARG A 9 -4.796 -1.913 -5.658 1.00 0.00 C ATOM 148 NE ARG A 9 -5.554 -2.172 -6.880 1.00 0.00 N ATOM 149 CZ ARG A 9 -5.681 -3.376 -7.433 1.00 0.00 C ATOM 150 NH1 ARG A 9 -5.104 -4.433 -6.878 1.00 0.00 N ATOM 151 NH2 ARG A 9 -6.390 -3.523 -8.545 1.00 0.00 N ATOM 0 H ARG A 9 -3.905 -2.178 -2.947 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.293 -0.262 -4.096 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.213 -0.576 -3.497 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.674 1.028 -3.953 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.199 0.163 -6.028 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.493 -0.232 -5.951 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.874 -2.494 -5.674 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.371 -2.251 -4.796 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.013 -1.384 -7.336 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.559 -4.326 -6.022 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.205 -5.353 -7.307 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.837 -2.714 -8.975 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.488 -4.445 -8.969 1.00 0.00 H new ATOM 165 N LEU A 10 -3.284 0.593 -1.097 1.00 0.00 N ATOM 166 CA LEU A 10 -3.085 1.563 -0.027 1.00 0.00 C ATOM 167 C LEU A 10 -1.786 1.292 0.726 1.00 0.00 C ATOM 168 O LEU A 10 -1.157 2.212 1.250 1.00 0.00 O ATOM 169 CB LEU A 10 -4.267 1.535 0.946 1.00 0.00 C ATOM 170 CG LEU A 10 -4.432 0.232 1.728 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.598 0.263 3.001 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.897 -0.012 2.054 1.00 0.00 C ATOM 0 H LEU A 10 -3.808 -0.238 -0.822 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.020 2.552 -0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.153 2.355 1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.183 1.723 0.386 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.077 -0.590 1.106 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.728 -0.673 3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.546 0.390 2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.921 1.094 3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.996 -0.944 2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.278 0.813 2.656 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.469 -0.080 1.129 1.00 0.00 H new ATOM 184 N ALA A 11 -1.389 0.024 0.778 1.00 0.00 N ATOM 185 CA ALA A 11 -0.164 -0.364 1.468 1.00 0.00 C ATOM 186 C ALA A 11 1.068 -0.026 0.637 1.00 0.00 C ATOM 187 O ALA A 11 2.135 0.262 1.180 1.00 0.00 O ATOM 188 CB ALA A 11 -0.191 -1.849 1.795 1.00 0.00 C ATOM 0 H ALA A 11 -1.897 -0.751 0.351 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.107 0.202 2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.729 -2.125 2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.045 -2.065 2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.277 -2.423 0.872 1.00 0.00 H new