USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 87 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.111 X(o=-0.11,f=-0.0088) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 4.233 1.936 -1.498 1.00 62.15 N ATOM 9 CA LEU A 2 4.515 3.328 -1.830 1.00 43.23 C ATOM 10 C LEU A 2 4.010 4.262 -0.735 1.00 40.12 C ATOM 11 O LEU A 2 4.460 5.402 -0.621 1.00 2.33 O ATOM 12 CB LEU A 2 3.869 3.695 -3.167 1.00 45.35 C ATOM 13 CG LEU A 2 4.674 3.346 -4.420 1.00 4.11 C ATOM 14 CD1 LEU A 2 4.886 1.843 -4.517 1.00 14.22 C ATOM 15 CD2 LEU A 2 3.976 3.870 -5.666 1.00 74.11 C ATOM 0 HA LEU A 2 5.596 3.445 -1.912 1.00 43.23 H new ATOM 0 HB2 LEU A 2 2.902 3.195 -3.230 1.00 45.35 H new ATOM 0 HB3 LEU A 2 3.675 4.768 -3.171 1.00 45.35 H new ATOM 0 HG LEU A 2 5.650 3.826 -4.347 1.00 4.11 H new ATOM 0 HD11 LEU A 2 5.460 1.614 -5.415 1.00 14.22 H new ATOM 0 HD12 LEU A 2 5.430 1.495 -3.639 1.00 14.22 H new ATOM 0 HD13 LEU A 2 3.919 1.342 -4.567 1.00 14.22 H new ATOM 0 HD21 LEU A 2 4.563 3.612 -6.547 1.00 74.11 H new ATOM 0 HD22 LEU A 2 2.986 3.420 -5.745 1.00 74.11 H new ATOM 0 HD23 LEU A 2 3.878 4.954 -5.599 1.00 74.11 H new ATOM 27 N PHE A 3 3.074 3.770 0.069 1.00 14.22 N ATOM 28 CA PHE A 3 2.508 4.560 1.157 1.00 52.24 C ATOM 29 C PHE A 3 3.296 4.353 2.447 1.00 41.14 C ATOM 30 O PHE A 3 3.325 5.223 3.316 1.00 53.00 O ATOM 31 CB PHE A 3 1.040 4.187 1.377 1.00 64.43 C ATOM 32 CG PHE A 3 0.581 4.373 2.794 1.00 14.23 C ATOM 33 CD1 PHE A 3 0.055 5.585 3.212 1.00 2.33 C ATOM 34 CD2 PHE A 3 0.673 3.336 3.709 1.00 41.42 C ATOM 35 CE1 PHE A 3 -0.368 5.760 4.516 1.00 21.34 C ATOM 36 CE2 PHE A 3 0.251 3.505 5.014 1.00 21.12 C ATOM 37 CZ PHE A 3 -0.271 4.718 5.418 1.00 20.11 C ATOM 0 H PHE A 3 2.691 2.828 -0.012 1.00 14.22 H new ATOM 0 HA PHE A 3 2.570 5.612 0.879 1.00 52.24 H new ATOM 0 HB2 PHE A 3 0.417 4.793 0.719 1.00 64.43 H new ATOM 0 HB3 PHE A 3 0.891 3.147 1.089 1.00 64.43 H new ATOM 0 HD1 PHE A 3 -0.025 6.402 2.511 1.00 2.33 H new ATOM 0 HD2 PHE A 3 1.079 2.385 3.398 1.00 41.42 H new ATOM 0 HE1 PHE A 3 -0.774 6.710 4.830 1.00 21.34 H new ATOM 0 HE2 PHE A 3 0.329 2.689 5.717 1.00 21.12 H new ATOM 0 HZ PHE A 3 -0.603 4.852 6.437 1.00 20.11 H new ATOM 47 N GLY A 4 3.935 3.193 2.563 1.00 30.21 N ATOM 48 CA GLY A 4 4.714 2.891 3.749 1.00 23.05 C ATOM 49 C GLY A 4 6.168 3.297 3.607 1.00 31.30 C ATOM 50 O GLY A 4 6.884 3.426 4.600 1.00 41.21 O ATOM 0 H GLY A 4 3.927 2.457 1.857 1.00 30.21 H new ATOM 0 HA2 GLY A 4 4.279 3.405 4.606 1.00 23.05 H new ATOM 0 HA3 GLY A 4 4.657 1.822 3.955 1.00 23.05 H new ATOM 54 N VAL A 5 6.606 3.497 2.368 1.00 22.41 N ATOM 55 CA VAL A 5 7.984 3.889 2.099 1.00 43.32 C ATOM 56 C VAL A 5 8.158 5.400 2.213 1.00 33.44 C ATOM 57 O VAL A 5 9.251 5.890 2.497 1.00 2.43 O ATOM 58 CB VAL A 5 8.433 3.437 0.697 1.00 50.05 C ATOM 59 CG1 VAL A 5 9.853 3.902 0.414 1.00 3.52 C ATOM 60 CG2 VAL A 5 8.322 1.926 0.564 1.00 61.32 C ATOM 0 H VAL A 5 6.026 3.394 1.535 1.00 22.41 H new ATOM 0 HA VAL A 5 8.605 3.397 2.848 1.00 43.32 H new ATOM 0 HB VAL A 5 7.773 3.894 -0.041 1.00 50.05 H new ATOM 0 HG11 VAL A 5 10.152 3.573 -0.581 1.00 3.52 H new ATOM 0 HG12 VAL A 5 9.897 4.990 0.465 1.00 3.52 H new ATOM 0 HG13 VAL A 5 10.530 3.477 1.155 1.00 3.52 H new ATOM 0 HG21 VAL A 5 8.643 1.624 -0.433 1.00 61.32 H new ATOM 0 HG22 VAL A 5 8.956 1.447 1.310 1.00 61.32 H new ATOM 0 HG23 VAL A 5 7.287 1.622 0.719 1.00 61.32 H new ATOM 70 N LEU A 6 7.072 6.133 1.991 1.00 23.42 N ATOM 71 CA LEU A 6 7.103 7.589 2.070 1.00 22.10 C ATOM 72 C LEU A 6 7.547 8.050 3.455 1.00 51.14 C ATOM 73 O LEU A 6 8.090 9.143 3.611 1.00 12.31 O ATOM 74 CB LEU A 6 5.724 8.166 1.745 1.00 4.32 C ATOM 75 CG LEU A 6 5.689 9.260 0.677 1.00 3.13 C ATOM 76 CD1 LEU A 6 4.254 9.656 0.365 1.00 24.24 C ATOM 77 CD2 LEU A 6 6.493 10.471 1.128 1.00 14.51 C ATOM 0 H LEU A 6 6.160 5.743 1.755 1.00 23.42 H new ATOM 0 HA LEU A 6 7.824 7.953 1.338 1.00 22.10 H new ATOM 0 HB2 LEU A 6 5.078 7.350 1.422 1.00 4.32 H new ATOM 0 HB3 LEU A 6 5.295 8.568 2.663 1.00 4.32 H new ATOM 0 HG LEU A 6 6.141 8.867 -0.234 1.00 3.13 H new ATOM 0 HD11 LEU A 6 4.249 10.435 -0.397 1.00 24.24 H new ATOM 0 HD12 LEU A 6 3.708 8.787 -0.002 1.00 24.24 H new ATOM 0 HD13 LEU A 6 3.775 10.030 1.270 1.00 24.24 H new ATOM 0 HD21 LEU A 6 6.457 11.240 0.356 1.00 14.51 H new ATOM 0 HD22 LEU A 6 6.070 10.865 2.052 1.00 14.51 H new ATOM 0 HD23 LEU A 6 7.528 10.177 1.299 1.00 14.51 H new ATOM 89 N ALA A 7 7.314 7.208 4.456 1.00 71.10 N ATOM 90 CA ALA A 7 7.693 7.527 5.827 1.00 43.24 C ATOM 91 C ALA A 7 9.154 7.175 6.088 1.00 12.21 C ATOM 92 O ALA A 7 9.794 7.751 6.968 1.00 23.10 O ATOM 93 CB ALA A 7 6.789 6.797 6.808 1.00 14.23 C ATOM 0 H ALA A 7 6.864 6.299 4.343 1.00 71.10 H new ATOM 0 HA ALA A 7 7.574 8.601 5.971 1.00 43.24 H new ATOM 0 HB1 ALA A 7 7.084 7.045 7.828 1.00 14.23 H new ATOM 0 HB2 ALA A 7 5.755 7.101 6.645 1.00 14.23 H new ATOM 0 HB3 ALA A 7 6.880 5.722 6.655 1.00 14.23 H new ATOM 99 N LYS A 8 9.676 6.226 5.319 1.00 74.31 N ATOM 100 CA LYS A 8 11.061 5.796 5.466 1.00 2.42 C ATOM 101 C LYS A 8 12.017 6.972 5.288 1.00 32.13 C ATOM 102 O LYS A 8 13.129 6.966 5.816 1.00 63.14 O ATOM 103 CB LYS A 8 11.388 4.701 4.449 1.00 43.13 C ATOM 104 CG LYS A 8 11.826 3.392 5.083 1.00 2.53 C ATOM 105 CD LYS A 8 13.200 3.514 5.721 1.00 12.44 C ATOM 106 CE LYS A 8 13.649 2.197 6.334 1.00 33.41 C ATOM 107 NZ LYS A 8 15.075 1.900 6.028 1.00 65.14 N ATOM 0 H LYS A 8 9.160 5.739 4.586 1.00 74.31 H new ATOM 0 HA LYS A 8 11.186 5.397 6.473 1.00 2.42 H new ATOM 0 HB2 LYS A 8 10.510 4.519 3.829 1.00 43.13 H new ATOM 0 HB3 LYS A 8 12.178 5.056 3.787 1.00 43.13 H new ATOM 0 HG2 LYS A 8 11.099 3.091 5.837 1.00 2.53 H new ATOM 0 HG3 LYS A 8 11.844 2.608 4.326 1.00 2.53 H new ATOM 0 HD2 LYS A 8 13.924 3.833 4.971 1.00 12.44 H new ATOM 0 HD3 LYS A 8 13.178 4.286 6.490 1.00 12.44 H new ATOM 0 HE2 LYS A 8 13.509 2.233 7.414 1.00 33.41 H new ATOM 0 HE3 LYS A 8 13.021 1.389 5.958 1.00 33.41 H new ATOM 0 HZ1 LYS A 8 15.342 0.994 6.464 1.00 65.14 H new ATOM 0 HZ2 LYS A 8 15.204 1.840 4.998 1.00 65.14 H new ATOM 0 HZ3 LYS A 8 15.677 2.658 6.409 1.00 65.14 H new ATOM 121 N VAL A 9 11.575 7.980 4.543 1.00 2.32 N ATOM 122 CA VAL A 9 12.390 9.164 4.298 1.00 4.12 C ATOM 123 C VAL A 9 12.761 9.856 5.605 1.00 0.20 C ATOM 124 O VAL A 9 13.897 10.292 5.788 1.00 42.01 O ATOM 125 CB VAL A 9 11.661 10.169 3.387 1.00 61.03 C ATOM 126 CG1 VAL A 9 12.594 11.301 2.986 1.00 44.15 C ATOM 127 CG2 VAL A 9 11.103 9.466 2.158 1.00 25.03 C ATOM 0 H VAL A 9 10.657 8.000 4.099 1.00 2.32 H new ATOM 0 HA VAL A 9 13.298 8.825 3.799 1.00 4.12 H new ATOM 0 HB VAL A 9 10.827 10.598 3.942 1.00 61.03 H new ATOM 0 HG11 VAL A 9 12.061 12.001 2.342 1.00 44.15 H new ATOM 0 HG12 VAL A 9 12.940 11.821 3.879 1.00 44.15 H new ATOM 0 HG13 VAL A 9 13.450 10.894 2.448 1.00 44.15 H new ATOM 0 HG21 VAL A 9 10.591 10.191 1.525 1.00 25.03 H new ATOM 0 HG22 VAL A 9 11.919 9.008 1.599 1.00 25.03 H new ATOM 0 HG23 VAL A 9 10.399 8.694 2.469 1.00 25.03 H new ATOM 137 N ALA A 10 11.794 9.953 6.512 1.00 42.23 N ATOM 138 CA ALA A 10 12.019 10.590 7.803 1.00 4.14 C ATOM 139 C ALA A 10 12.684 9.627 8.782 1.00 53.43 C ATOM 140 O ALA A 10 13.341 10.049 9.733 1.00 54.41 O ATOM 141 CB ALA A 10 10.706 11.103 8.375 1.00 50.42 C ATOM 0 H ALA A 10 10.847 9.598 6.376 1.00 42.23 H new ATOM 0 HA ALA A 10 12.691 11.435 7.651 1.00 4.14 H new ATOM 0 HB1 ALA A 10 10.890 11.576 9.340 1.00 50.42 H new ATOM 0 HB2 ALA A 10 10.271 11.831 7.690 1.00 50.42 H new ATOM 0 HB3 ALA A 10 10.016 10.270 8.505 1.00 50.42 H new ATOM 147 N ALA A 11 12.508 8.332 8.542 1.00 53.11 N ATOM 148 CA ALA A 11 13.091 7.310 9.401 1.00 24.24 C ATOM 149 C ALA A 11 14.562 7.085 9.067 1.00 41.34 C ATOM 150 O ALA A 11 15.337 6.623 9.905 1.00 74.21 O ATOM 151 CB ALA A 11 12.315 6.008 9.275 1.00 33.41 C ATOM 0 H ALA A 11 11.966 7.966 7.759 1.00 53.11 H new ATOM 0 HA ALA A 11 13.028 7.659 10.432 1.00 24.24 H new ATOM 0 HB1 ALA A 11 12.762 5.254 9.923 1.00 33.41 H new ATOM 0 HB2 ALA A 11 11.279 6.172 9.571 1.00 33.41 H new ATOM 0 HB3 ALA A 11 12.347 5.664 8.241 1.00 33.41 H new ATOM 157 N HIS A 12 14.941 7.415 7.836 1.00 41.12 N ATOM 158 CA HIS A 12 16.320 7.249 7.390 1.00 0.03 C ATOM 159 C HIS A 12 16.659 8.249 6.289 1.00 4.23 C ATOM 160 O HIS A 12 17.056 7.822 5.222 1.00 12.15 O ATOM 161 CB HIS A 12 16.548 5.823 6.888 1.00 53.02 C ATOM 162 CG HIS A 12 17.974 5.375 6.983 1.00 53.03 C ATOM 163 ND1 HIS A 12 18.398 4.125 6.585 1.00 71.23 N ATOM 164 CD2 HIS A 12 19.076 6.019 7.432 1.00 10.23 C ATOM 165 CE1 HIS A 12 19.699 4.019 6.787 1.00 60.31 C ATOM 166 NE2 HIS A 12 20.135 5.155 7.300 1.00 11.02 N ATOM 0 H HIS A 12 14.313 7.799 7.130 1.00 41.12 H new ATOM 0 HA HIS A 12 16.976 7.436 8.240 1.00 0.03 H new ATOM 0 HB2 HIS A 12 15.922 5.140 7.463 1.00 53.02 H new ATOM 0 HB3 HIS A 12 16.223 5.756 5.850 1.00 53.02 H new ATOM 0 HD2 HIS A 12 19.115 7.025 7.822 1.00 10.23 H new ATOM 0 HE1 HIS A 12 20.303 3.151 6.570 1.00 60.31 H new ATOM 0 HE2 HIS A 12 21.101 5.358 7.556 1.00 11.02 H new