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= -0.0882 K(o=-0.088,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.325 -7.736 0.056 1.00 0.00 N ATOM 57 CA GLU A 4 -6.935 -8.158 -0.081 1.00 0.00 C ATOM 58 C GLU A 4 -6.220 -7.350 -1.159 1.00 0.00 C ATOM 59 O GLU A 4 -5.020 -7.095 -1.061 1.00 0.00 O ATOM 60 CB GLU A 4 -6.864 -9.649 -0.414 1.00 0.00 C ATOM 61 CG GLU A 4 -5.658 -10.350 0.189 1.00 0.00 C ATOM 62 CD GLU A 4 -5.346 -11.666 -0.496 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.482 -11.738 -1.735 1.00 0.00 O ATOM 64 OE2 GLU A 4 -4.965 -12.626 0.208 1.00 0.00 O ATOM 0 HA GLU A 4 -6.434 -7.979 0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.772 -10.136 -0.058 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.840 -9.770 -1.497 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.790 -9.694 0.121 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.839 -10.530 1.249 1.00 0.00 H new ATOM 71 N GLN A 5 -6.960 -6.954 -2.189 1.00 0.00 N ATOM 72 CA GLN A 5 -6.390 -6.178 -3.284 1.00 0.00 C ATOM 73 C GLN A 5 -6.348 -4.693 -2.942 1.00 0.00 C ATOM 74 O GLN A 5 -5.448 -3.973 -3.373 1.00 0.00 O ATOM 75 CB GLN A 5 -7.197 -6.394 -4.566 1.00 0.00 C ATOM 76 CG GLN A 5 -7.101 -7.808 -5.114 1.00 0.00 C ATOM 77 CD GLN A 5 -7.523 -7.898 -6.568 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.333 -6.958 -7.340 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.098 -9.033 -6.948 1.00 0.00 N ATOM 0 H GLN A 5 -7.955 -7.157 -2.288 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.368 -6.523 -3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.243 -6.159 -4.371 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.850 -5.694 -5.326 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.076 -8.164 -5.014 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.728 -8.469 -4.516 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.235 -9.786 -6.274 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.402 -9.152 -7.914 1.00 0.00 H new ATOM 88 N ARG A 6 -7.322 -4.240 -2.161 1.00 0.00 N ATOM 89 CA ARG A 6 -7.389 -2.845 -1.759 1.00 0.00 C ATOM 90 C ARG A 6 -6.269 -2.521 -0.777 1.00 0.00 C ATOM 91 O ARG A 6 -5.646 -1.463 -0.852 1.00 0.00 O ATOM 92 CB ARG A 6 -8.751 -2.551 -1.131 1.00 0.00 C ATOM 93 CG ARG A 6 -9.352 -1.219 -1.554 1.00 0.00 C ATOM 94 CD ARG A 6 -8.529 -0.043 -1.052 1.00 0.00 C ATOM 95 NE ARG A 6 -9.121 0.576 0.132 1.00 0.00 N ATOM 96 CZ ARG A 6 -8.899 1.836 0.502 1.00 0.00 C ATOM 97 NH1 ARG A 6 -8.092 2.614 -0.211 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.483 2.319 1.589 1.00 0.00 N ATOM 0 H ARG A 6 -8.076 -4.821 -1.795 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.264 -2.216 -2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.442 -3.351 -1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.650 -2.564 -0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.418 -1.179 -2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.369 -1.141 -1.170 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.520 -0.381 -0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.440 0.701 -1.844 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.742 0.009 0.710 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.638 2.247 -1.048 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.926 3.578 0.078 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.102 1.726 2.142 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.313 3.284 1.873 1.00 0.00 H new ATOM 112 N ALA A 7 -6.013 -3.449 0.139 1.00 0.00 N ATOM 113 CA ALA A 7 -4.965 -3.273 1.134 1.00 0.00 C ATOM 114 C ALA A 7 -3.609 -3.061 0.469 1.00 0.00 C ATOM 115 O ALA A 7 -2.751 -2.357 1.000 1.00 0.00 O ATOM 116 CB ALA A 7 -4.915 -4.473 2.068 1.00 0.00 C ATOM 0 H ALA A 7 -6.519 -4.332 0.212 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.198 -2.383 1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.127 -4.327 2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.873 -4.578 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.709 -5.375 1.491 1.00 0.00 H new ATOM 122 N ILE A 8 -3.425 -3.671 -0.697 1.00 0.00 N ATOM 123 CA ILE A 8 -2.174 -3.548 -1.436 1.00 0.00 C ATOM 124 C ILE A 8 -2.010 -2.143 -2.006 1.00 0.00 C ATOM 125 O ILE A 8 -1.007 -1.473 -1.761 1.00 0.00 O ATOM 126 CB ILE A 8 -2.098 -4.570 -2.586 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.340 -5.985 -2.057 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.751 -4.487 -3.291 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.766 -6.966 -3.128 1.00 0.00 C ATOM 0 H ILE A 8 -4.127 -4.256 -1.151 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.368 -3.748 -0.730 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.877 -4.332 -3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.427 -6.349 -1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.107 -5.949 -1.283 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.718 -5.217 -4.100 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.616 -3.486 -3.700 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.046 -4.699 -2.578 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.920 -7.948 -2.681 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.695 -6.625 -3.584 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.990 -7.032 -3.891 1.00 0.00 H new ATOM 141 N ARG A 9 -3.004 -1.709 -2.770 1.00 0.00 N ATOM 142 CA ARG A 9 -2.980 -0.386 -3.386 1.00 0.00 C ATOM 143 C ARG A 9 -2.778 0.707 -2.342 1.00 0.00 C ATOM 144 O ARG A 9 -2.150 1.730 -2.615 1.00 0.00 O ATOM 145 CB ARG A 9 -4.280 -0.140 -4.154 1.00 0.00 C ATOM 146 CG ARG A 9 -4.235 -0.620 -5.595 1.00 0.00 C ATOM 147 CD ARG A 9 -4.912 0.366 -6.534 1.00 0.00 C ATOM 148 NE ARG A 9 -5.752 -0.307 -7.522 1.00 0.00 N ATOM 149 CZ ARG A 9 -6.154 0.254 -8.660 1.00 0.00 C ATOM 150 NH1 ARG A 9 -5.796 1.497 -8.959 1.00 0.00 N ATOM 151 NH2 ARG A 9 -6.917 -0.430 -9.502 1.00 0.00 N ATOM 0 H ARG A 9 -3.840 -2.255 -2.979 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.139 -0.353 -4.079 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.098 -0.643 -3.638 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.503 0.927 -4.142 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.198 -0.761 -5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.724 -1.591 -5.671 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.520 1.060 -5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.154 0.958 -7.046 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.048 -1.264 -7.328 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.210 2.028 -8.315 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.107 1.921 -9.833 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.195 -1.385 -9.277 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.226 -0.001 -10.374 1.00 0.00 H new ATOM 165 N LEU A 10 -3.315 0.488 -1.146 1.00 0.00 N ATOM 166 CA LEU A 10 -3.193 1.460 -0.066 1.00 0.00 C ATOM 167 C LEU A 10 -1.933 1.212 0.758 1.00 0.00 C ATOM 168 O LEU A 10 -1.387 2.135 1.365 1.00 0.00 O ATOM 169 CB LEU A 10 -4.428 1.409 0.838 1.00 0.00 C ATOM 170 CG LEU A 10 -4.669 0.070 1.534 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.825 -0.037 2.795 1.00 0.00 C ATOM 172 CD2 LEU A 10 -6.145 -0.100 1.863 1.00 0.00 C ATOM 0 H LEU A 10 -3.838 -0.353 -0.901 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.119 2.451 -0.514 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.334 2.184 1.599 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.306 1.653 0.241 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.373 -0.729 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.010 -0.997 3.277 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.770 0.040 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.089 0.769 3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.299 -1.059 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.466 0.706 2.524 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.729 -0.069 0.943 1.00 0.00 H new ATOM 184 N ALA A 11 -1.475 -0.035 0.777 1.00 0.00 N ATOM 185 CA ALA A 11 -0.278 -0.397 1.528 1.00 0.00 C ATOM 186 C ALA A 11 0.967 0.241 0.921 1.00 0.00 C ATOM 187 O ALA A 11 1.823 0.759 1.638 1.00 0.00 O ATOM 188 CB ALA A 11 -0.125 -1.910 1.579 1.00 0.00 C ATOM 0 H ALA A 11 -1.914 -0.811 0.282 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.389 -0.018 2.544 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.772 -2.166 2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.996 -2.348 2.066 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.041 -2.302 0.565 1.00 0.00 H new