USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 13.712 5.902 12.712 1.00 22.01 N ATOM 23 CA ALA A 3 13.037 4.696 12.248 1.00 43.43 C ATOM 24 C ALA A 3 13.131 4.565 10.731 1.00 34.43 C ATOM 25 O ALA A 3 12.908 3.488 10.178 1.00 12.24 O ATOM 26 CB ALA A 3 11.582 4.703 12.690 1.00 34.33 C ATOM 0 HA ALA A 3 13.536 3.835 12.693 1.00 43.43 H new ATOM 0 HB1 ALA A 3 11.090 3.797 12.337 1.00 34.33 H new ATOM 0 HB2 ALA A 3 11.532 4.742 13.778 1.00 34.33 H new ATOM 0 HB3 ALA A 3 11.079 5.575 12.272 1.00 34.33 H new ATOM 32 N GLU A 4 13.461 5.667 10.065 1.00 34.22 N ATOM 33 CA GLU A 4 13.581 5.673 8.612 1.00 23.01 C ATOM 34 C GLU A 4 14.997 5.300 8.182 1.00 2.22 C ATOM 35 O GLU A 4 15.220 4.865 7.053 1.00 60.11 O ATOM 36 CB GLU A 4 13.213 7.049 8.053 1.00 35.13 C ATOM 37 CG GLU A 4 11.804 7.493 8.409 1.00 34.42 C ATOM 38 CD GLU A 4 10.766 6.986 7.426 1.00 24.51 C ATOM 39 OE1 GLU A 4 11.060 6.961 6.213 1.00 42.02 O ATOM 40 OE2 GLU A 4 9.661 6.613 7.871 1.00 35.21 O ATOM 0 H GLU A 4 13.650 6.566 10.508 1.00 34.22 H new ATOM 0 HA GLU A 4 12.890 4.930 8.213 1.00 23.01 H new ATOM 0 HB2 GLU A 4 13.923 7.786 8.428 1.00 35.13 H new ATOM 0 HB3 GLU A 4 13.316 7.031 6.968 1.00 35.13 H new ATOM 0 HG2 GLU A 4 11.557 7.136 9.409 1.00 34.42 H new ATOM 0 HG3 GLU A 4 11.767 8.582 8.441 1.00 34.42 H new ATOM 47 N ALA A 5 15.951 5.475 9.091 1.00 13.04 N ATOM 48 CA ALA A 5 17.344 5.156 8.808 1.00 44.12 C ATOM 49 C ALA A 5 17.678 3.729 9.230 1.00 51.21 C ATOM 50 O ALA A 5 18.518 3.071 8.617 1.00 63.51 O ATOM 51 CB ALA A 5 18.265 6.144 9.508 1.00 0.52 C ATOM 0 H ALA A 5 15.784 5.836 10.030 1.00 13.04 H new ATOM 0 HA ALA A 5 17.496 5.234 7.732 1.00 44.12 H new ATOM 0 HB1 ALA A 5 19.303 5.893 9.288 1.00 0.52 H new ATOM 0 HB2 ALA A 5 18.052 7.153 9.154 1.00 0.52 H new ATOM 0 HB3 ALA A 5 18.101 6.095 10.584 1.00 0.52 H new ATOM 57 N TYR A 6 17.015 3.258 10.280 1.00 20.20 N ATOM 58 CA TYR A 6 17.244 1.910 10.786 1.00 73.51 C ATOM 59 C TYR A 6 16.550 0.873 9.907 1.00 0.03 C ATOM 60 O TYR A 6 17.201 0.125 9.178 1.00 0.42 O ATOM 61 CB TYR A 6 16.743 1.791 12.226 1.00 32.13 C ATOM 62 CG TYR A 6 16.321 0.390 12.607 1.00 20.32 C ATOM 63 CD1 TYR A 6 17.260 -0.561 12.987 1.00 44.13 C ATOM 64 CD2 TYR A 6 14.983 0.017 12.588 1.00 35.14 C ATOM 65 CE1 TYR A 6 16.879 -1.842 13.335 1.00 65.33 C ATOM 66 CE2 TYR A 6 14.592 -1.262 12.936 1.00 3.13 C ATOM 67 CZ TYR A 6 15.544 -2.188 13.308 1.00 4.12 C ATOM 68 OH TYR A 6 15.161 -3.463 13.656 1.00 72.05 O ATOM 0 H TYR A 6 16.315 3.790 10.797 1.00 20.20 H new ATOM 0 HA TYR A 6 18.317 1.719 10.765 1.00 73.51 H new ATOM 0 HB2 TYR A 6 17.530 2.121 12.904 1.00 32.13 H new ATOM 0 HB3 TYR A 6 15.899 2.466 12.365 1.00 32.13 H new ATOM 0 HD1 TYR A 6 18.306 -0.294 13.011 1.00 44.13 H new ATOM 0 HD2 TYR A 6 14.235 0.739 12.296 1.00 35.14 H new ATOM 0 HE1 TYR A 6 17.622 -2.569 13.627 1.00 65.33 H new ATOM 0 HE2 TYR A 6 13.547 -1.535 12.917 1.00 3.13 H new ATOM 0 HH TYR A 6 14.187 -3.543 13.585 1.00 72.05 H new ATOM 78 N ALA A 7 15.224 0.836 9.983 1.00 73.44 N ATOM 79 CA ALA A 7 14.440 -0.106 9.193 1.00 30.31 C ATOM 80 C ALA A 7 14.973 -0.205 7.768 1.00 50.52 C ATOM 81 O ALA A 7 15.010 -1.286 7.180 1.00 34.15 O ATOM 82 CB ALA A 7 12.975 0.304 9.184 1.00 52.03 C ATOM 0 H ALA A 7 14.670 1.447 10.583 1.00 73.44 H new ATOM 0 HA ALA A 7 14.528 -1.090 9.654 1.00 30.31 H new ATOM 0 HB1 ALA A 7 12.402 -0.408 8.591 1.00 52.03 H new ATOM 0 HB2 ALA A 7 12.594 0.315 10.205 1.00 52.03 H new ATOM 0 HB3 ALA A 7 12.878 1.299 8.750 1.00 52.03 H new ATOM 88 N LYS A 8 15.385 0.932 7.216 1.00 61.55 N ATOM 89 CA LYS A 8 15.917 0.974 5.859 1.00 40.44 C ATOM 90 C LYS A 8 16.874 -0.187 5.613 1.00 63.45 C ATOM 91 O LYS A 8 16.650 -1.011 4.726 1.00 71.51 O ATOM 92 CB LYS A 8 16.636 2.303 5.613 1.00 62.45 C ATOM 93 CG LYS A 8 16.431 2.855 4.213 1.00 51.23 C ATOM 94 CD LYS A 8 15.105 3.587 4.091 1.00 10.31 C ATOM 95 CE LYS A 8 15.221 4.803 3.184 1.00 75.31 C ATOM 96 NZ LYS A 8 15.083 6.076 3.943 1.00 53.40 N ATOM 0 H LYS A 8 15.361 1.836 7.688 1.00 61.55 H new ATOM 0 HA LYS A 8 15.081 0.885 5.165 1.00 40.44 H new ATOM 0 HB2 LYS A 8 16.285 3.036 6.339 1.00 62.45 H new ATOM 0 HB3 LYS A 8 17.703 2.167 5.788 1.00 62.45 H new ATOM 0 HG2 LYS A 8 17.247 3.534 3.966 1.00 51.23 H new ATOM 0 HG3 LYS A 8 16.465 2.039 3.491 1.00 51.23 H new ATOM 0 HD2 LYS A 8 14.349 2.908 3.697 1.00 10.31 H new ATOM 0 HD3 LYS A 8 14.769 3.900 5.079 1.00 10.31 H new ATOM 0 HE2 LYS A 8 16.185 4.786 2.675 1.00 75.31 H new ATOM 0 HE3 LYS A 8 14.453 4.755 2.412 1.00 75.31 H new ATOM 0 HZ1 LYS A 8 15.168 6.881 3.290 1.00 53.40 H new ATOM 0 HZ2 LYS A 8 14.153 6.104 4.408 1.00 53.40 H new ATOM 0 HZ3 LYS A 8 15.832 6.134 4.663 1.00 53.40 H new ATOM 110 N ARG A 9 17.941 -0.247 6.403 1.00 34.35 N ATOM 111 CA ARG A 9 18.931 -1.309 6.271 1.00 3.40 C ATOM 112 C ARG A 9 18.285 -2.680 6.440 1.00 33.34 C ATOM 113 O ARG A 9 18.316 -3.509 5.530 1.00 3.20 O ATOM 114 CB ARG A 9 20.045 -1.127 7.304 1.00 64.14 C ATOM 115 CG ARG A 9 20.239 0.315 7.743 1.00 23.23 C ATOM 116 CD ARG A 9 21.704 0.623 8.011 1.00 10.35 C ATOM 117 NE ARG A 9 22.083 1.946 7.522 1.00 63.14 N ATOM 118 CZ ARG A 9 23.337 2.305 7.270 1.00 24.43 C ATOM 119 NH1 ARG A 9 24.328 1.444 7.461 1.00 34.23 N ATOM 120 NH2 ARG A 9 23.603 3.527 6.826 1.00 31.54 N ATOM 0 H ARG A 9 18.142 0.427 7.141 1.00 34.35 H new ATOM 0 HA ARG A 9 19.359 -1.250 5.270 1.00 3.40 H new ATOM 0 HB2 ARG A 9 19.821 -1.737 8.179 1.00 64.14 H new ATOM 0 HB3 ARG A 9 20.980 -1.500 6.887 1.00 64.14 H new ATOM 0 HG2 ARG A 9 19.860 0.985 6.972 1.00 23.23 H new ATOM 0 HG3 ARG A 9 19.656 0.504 8.644 1.00 23.23 H new ATOM 0 HD2 ARG A 9 21.897 0.563 9.082 1.00 10.35 H new ATOM 0 HD3 ARG A 9 22.327 -0.133 7.532 1.00 10.35 H new ATOM 0 HE ARG A 9 21.344 2.632 7.365 1.00 63.14 H new ATOM 0 HH11 ARG A 9 24.128 0.504 7.802 1.00 34.23 H new ATOM 0 HH12 ARG A 9 25.290 1.722 7.267 1.00 34.23 H new ATOM 0 HH21 ARG A 9 22.844 4.192 6.678 1.00 31.54 H new ATOM 0 HH22 ARG A 9 24.566 3.801 6.633 1.00 31.54 H new ATOM 134 N ILE A 10 17.700 -2.912 7.611 1.00 71.53 N ATOM 135 CA ILE A 10 17.046 -4.183 7.899 1.00 52.24 C ATOM 136 C ILE A 10 16.355 -4.739 6.658 1.00 20.01 C ATOM 137 O ILE A 10 16.797 -5.732 6.082 1.00 64.23 O ATOM 138 CB ILE A 10 16.009 -4.039 9.029 1.00 64.04 C ATOM 139 CG1 ILE A 10 16.478 -3.002 10.051 1.00 23.25 C ATOM 140 CG2 ILE A 10 15.768 -5.383 9.701 1.00 45.45 C ATOM 141 CD1 ILE A 10 17.920 -3.180 10.474 1.00 13.34 C ATOM 0 H ILE A 10 17.666 -2.237 8.375 1.00 71.53 H new ATOM 0 HA ILE A 10 17.826 -4.874 8.218 1.00 52.24 H new ATOM 0 HB ILE A 10 15.068 -3.697 8.598 1.00 64.04 H new ATOM 0 HG12 ILE A 10 16.352 -2.005 9.629 1.00 23.25 H new ATOM 0 HG13 ILE A 10 15.840 -3.058 10.933 1.00 23.25 H new ATOM 0 HG21 ILE A 10 15.033 -5.265 10.497 1.00 45.45 H new ATOM 0 HG22 ILE A 10 15.395 -6.096 8.966 1.00 45.45 H new ATOM 0 HG23 ILE A 10 16.703 -5.752 10.122 1.00 45.45 H new ATOM 0 HD11 ILE A 10 18.184 -2.410 11.199 1.00 13.34 H new ATOM 0 HD12 ILE A 10 18.048 -4.164 10.926 1.00 13.34 H new ATOM 0 HD13 ILE A 10 18.568 -3.094 9.602 1.00 13.34 H new ATOM 153 N ALA A 11 15.269 -4.090 6.252 1.00 74.43 N ATOM 154 CA ALA A 11 14.519 -4.518 5.077 1.00 15.51 C ATOM 155 C ALA A 11 15.451 -5.052 3.995 1.00 34.11 C ATOM 156 O ALA A 11 15.198 -6.105 3.411 1.00 54.14 O ATOM 157 CB ALA A 11 13.684 -3.366 4.536 1.00 3.11 C ATOM 0 H ALA A 11 14.889 -3.267 6.719 1.00 74.43 H new ATOM 0 HA ALA A 11 13.852 -5.327 5.377 1.00 15.51 H new ATOM 0 HB1 ALA A 11 13.129 -3.699 3.659 1.00 3.11 H new ATOM 0 HB2 ALA A 11 12.985 -3.032 5.303 1.00 3.11 H new ATOM 0 HB3 ALA A 11 14.339 -2.540 4.259 1.00 3.11 H new ATOM 163 N GLU A 12 16.528 -4.319 3.734 1.00 43.15 N ATOM 164 CA GLU A 12 17.497 -4.720 2.720 1.00 73.12 C ATOM 165 C GLU A 12 18.153 -6.047 3.089 1.00 33.43 C ATOM 166 O GLU A 12 18.013 -7.041 2.377 1.00 53.35 O ATOM 167 CB GLU A 12 18.567 -3.640 2.549 1.00 13.21 C ATOM 168 CG GLU A 12 18.382 -2.792 1.302 1.00 50.12 C ATOM 169 CD GLU A 12 19.696 -2.284 0.742 1.00 44.22 C ATOM 170 OE1 GLU A 12 20.502 -1.735 1.522 1.00 31.02 O ATOM 171 OE2 GLU A 12 19.919 -2.436 -0.478 1.00 2.33 O ATOM 0 H GLU A 12 16.752 -3.445 4.210 1.00 43.15 H new ATOM 0 HA GLU A 12 16.965 -4.847 1.777 1.00 73.12 H new ATOM 0 HB2 GLU A 12 18.559 -2.991 3.424 1.00 13.21 H new ATOM 0 HB3 GLU A 12 19.548 -4.114 2.513 1.00 13.21 H new ATOM 0 HG2 GLU A 12 17.870 -3.380 0.540 1.00 50.12 H new ATOM 0 HG3 GLU A 12 17.739 -1.944 1.536 1.00 50.12 H new ATOM 178 N ALA A 13 18.870 -6.055 4.208 1.00 33.03 N ATOM 179 CA ALA A 13 19.546 -7.259 4.674 1.00 64.22 C ATOM 180 C ALA A 13 18.582 -8.439 4.743 1.00 3.31 C ATOM 181 O ALA A 13 18.997 -9.596 4.683 1.00 42.33 O ATOM 182 CB ALA A 13 20.183 -7.015 6.034 1.00 52.40 C ATOM 0 H ALA A 13 18.998 -5.241 4.809 1.00 33.03 H new ATOM 0 HA ALA A 13 20.330 -7.505 3.957 1.00 64.22 H new ATOM 0 HB1 ALA A 13 20.684 -7.923 6.369 1.00 52.40 H new ATOM 0 HB2 ALA A 13 20.910 -6.207 5.955 1.00 52.40 H new ATOM 0 HB3 ALA A 13 19.411 -6.740 6.753 1.00 52.40 H new ATOM 188 N MET A 14 17.294 -8.137 4.871 1.00 63.41 N ATOM 189 CA MET A 14 16.271 -9.174 4.948 1.00 44.10 C ATOM 190 C MET A 14 15.831 -9.608 3.553 1.00 23.25 C ATOM 191 O MET A 14 14.751 -10.172 3.381 1.00 40.31 O ATOM 192 CB MET A 14 15.065 -8.672 5.743 1.00 53.51 C ATOM 193 CG MET A 14 15.379 -8.371 7.200 1.00 72.35 C ATOM 194 SD MET A 14 14.225 -9.164 8.336 1.00 1.54 S ATOM 195 CE MET A 14 15.359 -9.904 9.508 1.00 24.31 C ATOM 0 H MET A 14 16.934 -7.184 4.924 1.00 63.41 H new ATOM 0 HA MET A 14 16.700 -10.036 5.459 1.00 44.10 H new ATOM 0 HB2 MET A 14 14.678 -7.770 5.269 1.00 53.51 H new ATOM 0 HB3 MET A 14 14.274 -9.420 5.698 1.00 53.51 H new ATOM 0 HG2 MET A 14 16.392 -8.704 7.426 1.00 72.35 H new ATOM 0 HG3 MET A 14 15.355 -7.293 7.358 1.00 72.35 H new ATOM 0 HE1 MET A 14 14.795 -10.433 10.276 1.00 24.31 H new ATOM 0 HE2 MET A 14 16.012 -10.606 8.989 1.00 24.31 H new ATOM 0 HE3 MET A 14 15.962 -9.124 9.973 1.00 24.31 H new