USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -153:sc= -0.0774 (180deg=-0.367) USER MOD Single : A 14 MET CE :methyl 171:sc= -0.123 (180deg=-0.424) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 12.973 5.531 12.257 1.00 62.13 N ATOM 23 CA ALA A 3 12.647 4.196 11.771 1.00 33.11 C ATOM 24 C ALA A 3 13.049 4.030 10.310 1.00 64.42 C ATOM 25 O ALA A 3 13.154 2.910 9.809 1.00 2.35 O ATOM 26 CB ALA A 3 11.161 3.920 11.946 1.00 72.51 C ATOM 0 HA ALA A 3 13.212 3.474 12.360 1.00 33.11 H new ATOM 0 HB1 ALA A 3 10.931 2.920 11.579 1.00 72.51 H new ATOM 0 HB2 ALA A 3 10.900 3.988 13.002 1.00 72.51 H new ATOM 0 HB3 ALA A 3 10.586 4.654 11.382 1.00 72.51 H new ATOM 32 N GLU A 4 13.273 5.151 9.631 1.00 60.50 N ATOM 33 CA GLU A 4 13.663 5.127 8.226 1.00 54.10 C ATOM 34 C GLU A 4 15.173 4.966 8.083 1.00 44.21 C ATOM 35 O GLU A 4 15.665 4.521 7.046 1.00 4.25 O ATOM 36 CB GLU A 4 13.207 6.409 7.526 1.00 53.01 C ATOM 37 CG GLU A 4 11.712 6.660 7.629 1.00 53.01 C ATOM 38 CD GLU A 4 10.990 6.433 6.315 1.00 41.23 C ATOM 39 OE1 GLU A 4 11.482 6.920 5.275 1.00 13.55 O ATOM 40 OE2 GLU A 4 9.933 5.768 6.326 1.00 23.30 O ATOM 0 H GLU A 4 13.191 6.086 10.031 1.00 60.50 H new ATOM 0 HA GLU A 4 13.178 4.272 7.755 1.00 54.10 H new ATOM 0 HB2 GLU A 4 13.740 7.257 7.956 1.00 53.01 H new ATOM 0 HB3 GLU A 4 13.487 6.358 6.474 1.00 53.01 H new ATOM 0 HG2 GLU A 4 11.289 6.004 8.390 1.00 53.01 H new ATOM 0 HG3 GLU A 4 11.541 7.684 7.961 1.00 53.01 H new ATOM 47 N ALA A 5 15.903 5.332 9.131 1.00 4.44 N ATOM 48 CA ALA A 5 17.357 5.228 9.124 1.00 22.30 C ATOM 49 C ALA A 5 17.810 3.845 9.579 1.00 63.40 C ATOM 50 O ALA A 5 18.804 3.312 9.083 1.00 12.05 O ATOM 51 CB ALA A 5 17.968 6.303 10.010 1.00 43.31 C ATOM 0 H ALA A 5 15.511 5.703 9.996 1.00 4.44 H new ATOM 0 HA ALA A 5 17.702 5.377 8.101 1.00 22.30 H new ATOM 0 HB1 ALA A 5 19.054 6.213 9.995 1.00 43.31 H new ATOM 0 HB2 ALA A 5 17.680 7.287 9.639 1.00 43.31 H new ATOM 0 HB3 ALA A 5 17.608 6.181 11.032 1.00 43.31 H new ATOM 57 N TYR A 6 17.077 3.268 10.525 1.00 51.43 N ATOM 58 CA TYR A 6 17.406 1.948 11.049 1.00 53.13 C ATOM 59 C TYR A 6 16.851 0.850 10.146 1.00 14.25 C ATOM 60 O TYR A 6 17.602 0.150 9.468 1.00 55.54 O ATOM 61 CB TYR A 6 16.853 1.787 12.466 1.00 63.20 C ATOM 62 CG TYR A 6 16.534 0.355 12.832 1.00 73.00 C ATOM 63 CD1 TYR A 6 17.548 -0.567 13.062 1.00 11.31 C ATOM 64 CD2 TYR A 6 15.218 -0.077 12.947 1.00 41.43 C ATOM 65 CE1 TYR A 6 17.261 -1.876 13.396 1.00 32.10 C ATOM 66 CE2 TYR A 6 14.922 -1.384 13.282 1.00 53.44 C ATOM 67 CZ TYR A 6 15.946 -2.280 13.505 1.00 3.51 C ATOM 68 OH TYR A 6 15.655 -3.583 13.838 1.00 42.35 O ATOM 0 H TYR A 6 16.251 3.694 10.945 1.00 51.43 H new ATOM 0 HA TYR A 6 18.492 1.856 11.077 1.00 53.13 H new ATOM 0 HB2 TYR A 6 17.578 2.182 13.177 1.00 63.20 H new ATOM 0 HB3 TYR A 6 15.949 2.388 12.565 1.00 63.20 H new ATOM 0 HD1 TYR A 6 18.578 -0.254 12.978 1.00 11.31 H new ATOM 0 HD2 TYR A 6 14.413 0.621 12.771 1.00 41.43 H new ATOM 0 HE1 TYR A 6 18.061 -2.580 13.571 1.00 32.10 H new ATOM 0 HE2 TYR A 6 13.894 -1.702 13.369 1.00 53.44 H new ATOM 0 HH TYR A 6 14.683 -3.702 13.874 1.00 42.35 H new ATOM 78 N ALA A 7 15.529 0.706 10.145 1.00 44.41 N ATOM 79 CA ALA A 7 14.872 -0.304 9.325 1.00 51.41 C ATOM 80 C ALA A 7 15.418 -0.295 7.901 1.00 33.21 C ATOM 81 O ALA A 7 15.282 -1.274 7.167 1.00 74.20 O ATOM 82 CB ALA A 7 13.367 -0.079 9.317 1.00 41.13 C ATOM 0 H ALA A 7 14.893 1.276 10.703 1.00 44.41 H new ATOM 0 HA ALA A 7 15.080 -1.282 9.760 1.00 51.41 H new ATOM 0 HB1 ALA A 7 12.889 -0.840 8.701 1.00 41.13 H new ATOM 0 HB2 ALA A 7 12.984 -0.143 10.336 1.00 41.13 H new ATOM 0 HB3 ALA A 7 13.149 0.908 8.909 1.00 41.13 H new ATOM 88 N LYS A 8 16.035 0.816 7.516 1.00 45.22 N ATOM 89 CA LYS A 8 16.603 0.953 6.180 1.00 71.24 C ATOM 90 C LYS A 8 17.433 -0.273 5.813 1.00 21.21 C ATOM 91 O LYS A 8 17.023 -1.087 4.985 1.00 44.21 O ATOM 92 CB LYS A 8 17.469 2.212 6.097 1.00 22.33 C ATOM 93 CG LYS A 8 17.008 3.199 5.039 1.00 3.23 C ATOM 94 CD LYS A 8 17.812 3.058 3.757 1.00 13.43 C ATOM 95 CE LYS A 8 18.864 4.150 3.636 1.00 11.02 C ATOM 96 NZ LYS A 8 18.250 5.498 3.486 1.00 54.25 N ATOM 0 H LYS A 8 16.155 1.636 8.111 1.00 45.22 H new ATOM 0 HA LYS A 8 15.780 1.039 5.470 1.00 71.24 H new ATOM 0 HB2 LYS A 8 17.469 2.707 7.068 1.00 22.33 H new ATOM 0 HB3 LYS A 8 18.498 1.922 5.887 1.00 22.33 H new ATOM 0 HG2 LYS A 8 15.951 3.039 4.826 1.00 3.23 H new ATOM 0 HG3 LYS A 8 17.106 4.215 5.421 1.00 3.23 H new ATOM 0 HD2 LYS A 8 18.296 2.081 3.735 1.00 13.43 H new ATOM 0 HD3 LYS A 8 17.141 3.101 2.899 1.00 13.43 H new ATOM 0 HE2 LYS A 8 19.503 4.138 4.519 1.00 11.02 H new ATOM 0 HE3 LYS A 8 19.503 3.945 2.777 1.00 11.02 H new ATOM 0 HZ1 LYS A 8 18.903 6.121 2.969 1.00 54.25 H new ATOM 0 HZ2 LYS A 8 17.358 5.416 2.958 1.00 54.25 H new ATOM 0 HZ3 LYS A 8 18.060 5.899 4.426 1.00 54.25 H new ATOM 110 N ARG A 9 18.600 -0.400 6.436 1.00 43.42 N ATOM 111 CA ARG A 9 19.487 -1.527 6.175 1.00 44.22 C ATOM 112 C ARG A 9 18.761 -2.851 6.390 1.00 21.42 C ATOM 113 O ARG A 9 18.659 -3.670 5.476 1.00 13.01 O ATOM 114 CB ARG A 9 20.718 -1.455 7.080 1.00 4.32 C ATOM 115 CG ARG A 9 20.484 -0.681 8.367 1.00 15.40 C ATOM 116 CD ARG A 9 20.918 0.770 8.231 1.00 1.35 C ATOM 117 NE ARG A 9 22.366 0.921 8.347 1.00 2.10 N ATOM 118 CZ ARG A 9 23.012 2.049 8.074 1.00 53.34 C ATOM 119 NH1 ARG A 9 22.341 3.120 7.671 1.00 21.02 N ATOM 120 NH2 ARG A 9 24.331 2.108 8.203 1.00 40.41 N ATOM 0 H ARG A 9 18.953 0.264 7.125 1.00 43.42 H new ATOM 0 HA ARG A 9 19.806 -1.472 5.134 1.00 44.22 H new ATOM 0 HB2 ARG A 9 21.036 -2.468 7.328 1.00 4.32 H new ATOM 0 HB3 ARG A 9 21.536 -0.990 6.530 1.00 4.32 H new ATOM 0 HG2 ARG A 9 19.427 -0.723 8.631 1.00 15.40 H new ATOM 0 HG3 ARG A 9 21.035 -1.152 9.181 1.00 15.40 H new ATOM 0 HD2 ARG A 9 20.589 1.158 7.267 1.00 1.35 H new ATOM 0 HD3 ARG A 9 20.428 1.368 8.999 1.00 1.35 H new ATOM 0 HE ARG A 9 22.911 0.116 8.655 1.00 2.10 H new ATOM 0 HH11 ARG A 9 21.327 3.078 7.570 1.00 21.02 H new ATOM 0 HH12 ARG A 9 22.839 3.985 7.462 1.00 21.02 H new ATOM 0 HH21 ARG A 9 24.850 1.286 8.512 1.00 40.41 H new ATOM 0 HH22 ARG A 9 24.826 2.975 7.993 1.00 40.41 H new ATOM 134 N ILE A 10 18.260 -3.055 7.604 1.00 51.32 N ATOM 135 CA ILE A 10 17.543 -4.279 7.938 1.00 22.14 C ATOM 136 C ILE A 10 16.702 -4.762 6.762 1.00 34.42 C ATOM 137 O ILE A 10 17.014 -5.776 6.138 1.00 55.34 O ATOM 138 CB ILE A 10 16.629 -4.080 9.162 1.00 50.23 C ATOM 139 CG1 ILE A 10 17.266 -3.098 10.148 1.00 62.45 C ATOM 140 CG2 ILE A 10 16.352 -5.414 9.839 1.00 53.14 C ATOM 141 CD1 ILE A 10 18.725 -3.385 10.428 1.00 34.33 C ATOM 0 H ILE A 10 18.338 -2.388 8.372 1.00 51.32 H new ATOM 0 HA ILE A 10 18.296 -5.031 8.176 1.00 22.14 H new ATOM 0 HB ILE A 10 15.681 -3.662 8.824 1.00 50.23 H new ATOM 0 HG12 ILE A 10 17.172 -2.086 9.753 1.00 62.45 H new ATOM 0 HG13 ILE A 10 16.712 -3.126 11.086 1.00 62.45 H new ATOM 0 HG21 ILE A 10 15.705 -5.257 10.702 1.00 53.14 H new ATOM 0 HG22 ILE A 10 15.860 -6.085 9.134 1.00 53.14 H new ATOM 0 HG23 ILE A 10 17.292 -5.858 10.167 1.00 53.14 H new ATOM 0 HD11 ILE A 10 19.111 -2.650 11.134 1.00 34.33 H new ATOM 0 HD12 ILE A 10 18.824 -4.384 10.853 1.00 34.33 H new ATOM 0 HD13 ILE A 10 19.292 -3.328 9.499 1.00 34.33 H new ATOM 153 N ALA A 11 15.634 -4.029 6.465 1.00 50.12 N ATOM 154 CA ALA A 11 14.749 -4.380 5.361 1.00 62.31 C ATOM 155 C ALA A 11 15.534 -4.971 4.195 1.00 44.23 C ATOM 156 O ALA A 11 15.148 -5.993 3.629 1.00 31.14 O ATOM 157 CB ALA A 11 13.963 -3.160 4.906 1.00 13.10 C ATOM 0 H ALA A 11 15.361 -3.188 6.974 1.00 50.12 H new ATOM 0 HA ALA A 11 14.050 -5.137 5.715 1.00 62.31 H new ATOM 0 HB1 ALA A 11 13.306 -3.437 4.081 1.00 13.10 H new ATOM 0 HB2 ALA A 11 13.365 -2.783 5.735 1.00 13.10 H new ATOM 0 HB3 ALA A 11 14.654 -2.385 4.575 1.00 13.10 H new ATOM 163 N GLU A 12 16.638 -4.320 3.840 1.00 53.42 N ATOM 164 CA GLU A 12 17.476 -4.781 2.739 1.00 14.12 C ATOM 165 C GLU A 12 18.054 -6.161 3.037 1.00 74.40 C ATOM 166 O GLU A 12 17.767 -7.131 2.335 1.00 42.52 O ATOM 167 CB GLU A 12 18.609 -3.786 2.480 1.00 22.33 C ATOM 168 CG GLU A 12 18.382 -2.909 1.261 1.00 41.41 C ATOM 169 CD GLU A 12 19.678 -2.500 0.587 1.00 55.20 C ATOM 170 OE1 GLU A 12 20.658 -2.218 1.307 1.00 41.44 O ATOM 171 OE2 GLU A 12 19.710 -2.463 -0.661 1.00 41.40 O ATOM 0 H GLU A 12 16.972 -3.473 4.299 1.00 53.42 H new ATOM 0 HA GLU A 12 16.854 -4.852 1.847 1.00 14.12 H new ATOM 0 HB2 GLU A 12 18.730 -3.150 3.357 1.00 22.33 H new ATOM 0 HB3 GLU A 12 19.542 -4.335 2.353 1.00 22.33 H new ATOM 0 HG2 GLU A 12 17.757 -3.443 0.545 1.00 41.41 H new ATOM 0 HG3 GLU A 12 17.833 -2.015 1.558 1.00 41.41 H new ATOM 178 N ALA A 13 18.869 -6.242 4.083 1.00 4.31 N ATOM 179 CA ALA A 13 19.487 -7.502 4.475 1.00 31.53 C ATOM 180 C ALA A 13 18.435 -8.586 4.686 1.00 23.53 C ATOM 181 O ALA A 13 18.758 -9.772 4.759 1.00 43.23 O ATOM 182 CB ALA A 13 20.315 -7.314 5.738 1.00 34.40 C ATOM 0 H ALA A 13 19.117 -5.449 4.675 1.00 4.31 H new ATOM 0 HA ALA A 13 20.145 -7.823 3.667 1.00 31.53 H new ATOM 0 HB1 ALA A 13 20.771 -8.263 6.019 1.00 34.40 H new ATOM 0 HB2 ALA A 13 21.097 -6.577 5.554 1.00 34.40 H new ATOM 0 HB3 ALA A 13 19.672 -6.967 6.547 1.00 34.40 H new ATOM 188 N MET A 14 17.176 -8.172 4.785 1.00 65.01 N ATOM 189 CA MET A 14 16.077 -9.109 4.987 1.00 25.03 C ATOM 190 C MET A 14 15.387 -9.430 3.666 1.00 73.41 C ATOM 191 O MET A 14 14.211 -9.792 3.642 1.00 73.14 O ATOM 192 CB MET A 14 15.065 -8.534 5.979 1.00 14.31 C ATOM 193 CG MET A 14 15.567 -8.505 7.413 1.00 4.53 C ATOM 194 SD MET A 14 14.494 -9.409 8.544 1.00 34.43 S ATOM 195 CE MET A 14 14.134 -8.142 9.757 1.00 4.53 C ATOM 0 H MET A 14 16.892 -7.194 4.729 1.00 65.01 H new ATOM 0 HA MET A 14 16.489 -10.032 5.394 1.00 25.03 H new ATOM 0 HB2 MET A 14 14.805 -7.521 5.673 1.00 14.31 H new ATOM 0 HB3 MET A 14 14.150 -9.125 5.935 1.00 14.31 H new ATOM 0 HG2 MET A 14 16.570 -8.931 7.451 1.00 4.53 H new ATOM 0 HG3 MET A 14 15.648 -7.470 7.745 1.00 4.53 H new ATOM 0 HE1 MET A 14 13.357 -8.497 10.434 1.00 4.53 H new ATOM 0 HE2 MET A 14 15.036 -7.917 10.326 1.00 4.53 H new ATOM 0 HE3 MET A 14 13.790 -7.240 9.250 1.00 4.53 H new