USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.113 2.696 1.907 1.00 2.54 N ATOM 16 CA CYS A 2 0.282 3.342 3.202 1.00 60.33 C ATOM 17 C CYS A 2 -0.952 4.162 3.567 1.00 61.41 C ATOM 18 O CYS A 2 -1.699 4.600 2.692 1.00 40.31 O ATOM 19 CB CYS A 2 1.520 4.241 3.191 1.00 42.23 C ATOM 20 SG CYS A 2 3.053 3.390 2.695 1.00 13.45 S ATOM 0 HA CYS A 2 0.414 2.563 3.953 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.344 5.075 2.512 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.658 4.664 4.186 1.00 42.23 H new ATOM 0 HG CYS A 2 4.043 4.233 2.714 1.00 13.45 H new ATOM 25 N ARG A 3 -1.160 4.364 4.864 1.00 13.44 N ATOM 26 CA ARG A 3 -2.303 5.130 5.344 1.00 35.14 C ATOM 27 C ARG A 3 -1.925 5.964 6.564 1.00 63.54 C ATOM 28 O ARG A 3 -1.036 5.594 7.330 1.00 42.24 O ATOM 29 CB ARG A 3 -3.462 4.193 5.694 1.00 61.12 C ATOM 30 CG ARG A 3 -3.148 3.236 6.833 1.00 54.52 C ATOM 31 CD ARG A 3 -2.425 1.994 6.334 1.00 33.12 C ATOM 32 NE ARG A 3 -2.419 0.927 7.331 1.00 63.33 N ATOM 33 CZ ARG A 3 -3.471 0.157 7.591 1.00 14.35 C ATOM 34 NH1 ARG A 3 -4.607 0.337 6.930 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -3.389 -0.792 8.512 1.00 23.34 N ATOM 0 H ARG A 3 -0.552 4.008 5.601 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.617 5.804 4.547 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -4.333 4.791 5.962 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.732 3.616 4.809 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -2.532 3.743 7.576 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -4.073 2.945 7.330 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -2.905 1.636 5.423 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -1.399 2.252 6.073 1.00 33.12 H new ATOM 0 HE ARG A 3 -1.560 0.764 7.857 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -4.674 1.067 6.221 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -5.413 -0.255 7.131 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -2.518 -0.933 9.023 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -4.197 -1.382 8.710 1.00 23.34 H new ATOM 49 N ARG A 4 -2.605 7.094 6.734 1.00 64.20 N ATOM 50 CA ARG A 4 -2.340 7.983 7.860 1.00 14.45 C ATOM 51 C ARG A 4 -3.567 8.108 8.756 1.00 10.42 C ATOM 52 O ARG A 4 -4.687 8.283 8.272 1.00 74.52 O ATOM 53 CB ARG A 4 -1.918 9.365 7.357 1.00 44.44 C ATOM 54 CG ARG A 4 -1.480 10.309 8.465 1.00 63.42 C ATOM 55 CD ARG A 4 -1.436 11.750 7.983 1.00 25.53 C ATOM 56 NE ARG A 4 -0.595 12.588 8.835 1.00 52.05 N ATOM 57 CZ ARG A 4 0.732 12.599 8.771 1.00 43.33 C ATOM 58 NH1 ARG A 4 1.365 11.826 7.900 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 1.428 13.388 9.580 1.00 70.54 N ATOM 0 H ARG A 4 -3.343 7.415 6.107 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.528 7.553 8.446 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.100 9.249 6.646 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.750 9.815 6.816 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.167 10.227 9.307 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.495 10.015 8.827 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -1.059 11.779 6.961 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -2.447 12.156 7.961 1.00 25.53 H new ATOM 0 HE ARG A 4 -1.051 13.197 9.515 1.00 52.05 H new ATOM 0 HH11 ARG A 4 0.833 11.220 7.276 1.00 44.22 H new ATOM 0 HH12 ARG A 4 2.384 11.838 7.854 1.00 44.22 H new ATOM 0 HH21 ARG A 4 0.944 13.985 10.250 1.00 70.54 H new ATOM 0 HH22 ARG A 4 2.447 13.397 9.531 1.00 70.54 H new ATOM 73 N LEU A 5 -3.351 8.017 10.063 1.00 52.22 N ATOM 74 CA LEU A 5 -4.441 8.120 11.028 1.00 0.13 C ATOM 75 C LEU A 5 -4.164 9.222 12.046 1.00 14.10 C ATOM 76 O LEU A 5 -3.136 9.211 12.724 1.00 75.35 O ATOM 77 CB LEU A 5 -4.640 6.784 11.746 1.00 33.21 C ATOM 78 CG LEU A 5 -4.491 5.530 10.884 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.043 5.061 10.870 1.00 60.14 C ATOM 80 CD2 LEU A 5 -5.407 4.424 11.388 1.00 15.03 C ATOM 0 H LEU A 5 -2.431 7.872 10.480 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.352 8.373 10.486 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.924 6.725 12.565 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.635 6.778 12.191 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.781 5.777 9.863 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -2.956 4.168 10.252 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.409 5.848 10.461 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -2.725 4.831 11.887 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -5.288 3.539 10.763 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -5.148 4.178 12.418 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.443 4.761 11.345 1.00 15.03 H new ATOM 92 N CYS A 6 -5.090 10.169 12.151 1.00 0.12 N ATOM 93 CA CYS A 6 -4.948 11.277 13.088 1.00 40.12 C ATOM 94 C CYS A 6 -6.033 11.225 14.160 1.00 2.11 C ATOM 95 O CYS A 6 -7.221 11.140 13.852 1.00 22.33 O ATOM 96 CB CYS A 6 -5.014 12.613 12.344 1.00 44.20 C ATOM 97 SG CYS A 6 -3.517 13.003 11.381 1.00 25.04 S ATOM 0 H CYS A 6 -5.947 10.191 11.599 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.977 11.187 13.574 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.872 12.600 11.672 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.186 13.411 13.066 1.00 44.20 H new ATOM 102 N TYR A 7 -5.613 11.278 15.419 1.00 34.44 N ATOM 103 CA TYR A 7 -6.547 11.235 16.538 1.00 74.23 C ATOM 104 C TYR A 7 -5.880 11.711 17.825 1.00 10.40 C ATOM 105 O TYR A 7 -4.737 11.354 18.115 1.00 14.21 O ATOM 106 CB TYR A 7 -7.087 9.816 16.725 1.00 71.33 C ATOM 107 CG TYR A 7 -8.491 9.771 17.284 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.747 9.217 18.532 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.564 10.282 16.562 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.028 9.173 19.046 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.849 10.243 17.069 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.076 9.688 18.310 1.00 34.25 C ATOM 113 OH TYR A 7 -12.354 9.645 18.818 1.00 63.33 O ATOM 0 H TYR A 7 -4.632 11.351 15.690 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.376 11.905 16.311 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.071 9.301 15.765 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.422 9.268 17.392 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.929 8.813 19.111 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.390 10.717 15.589 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.209 8.738 20.018 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.671 10.645 16.496 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.975 10.049 18.177 1.00 63.33 H new ATOM 123 N LYS A 8 -6.601 12.519 18.594 1.00 0.00 N ATOM 124 CA LYS A 8 -6.081 13.043 19.852 1.00 65.42 C ATOM 125 C LYS A 8 -4.718 13.696 19.647 1.00 44.30 C ATOM 126 O LYS A 8 -3.816 13.537 20.469 1.00 25.31 O ATOM 127 CB LYS A 8 -5.973 11.923 20.889 1.00 4.21 C ATOM 128 CG LYS A 8 -7.317 11.389 21.353 1.00 21.33 C ATOM 129 CD LYS A 8 -7.173 10.508 22.581 1.00 11.55 C ATOM 130 CE LYS A 8 -6.933 11.335 23.835 1.00 70.03 C ATOM 131 NZ LYS A 8 -7.020 10.508 25.070 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.547 12.826 18.369 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.775 13.800 20.217 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.393 11.103 20.466 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.421 12.292 21.753 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.983 12.222 21.578 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.781 10.819 20.548 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -8.074 9.907 22.707 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.345 9.814 22.437 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -5.950 11.802 23.779 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -7.666 12.140 23.885 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -6.851 11.108 25.902 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -7.967 10.082 25.137 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -6.304 9.755 25.035 1.00 42.32 H new ATOM 145 N GLN A 9 -4.578 14.431 18.549 1.00 1.34 N ATOM 146 CA GLN A 9 -3.324 15.108 18.240 1.00 74.15 C ATOM 147 C GLN A 9 -2.201 14.100 18.023 1.00 71.13 C ATOM 148 O GLN A 9 -1.048 14.356 18.374 1.00 45.23 O ATOM 149 CB GLN A 9 -2.949 16.073 19.365 1.00 4.24 C ATOM 150 CG GLN A 9 -4.113 16.925 19.848 1.00 52.22 C ATOM 151 CD GLN A 9 -3.726 17.849 20.985 1.00 65.21 C ATOM 152 OE1 GLN A 9 -2.925 18.769 20.809 1.00 34.42 O ATOM 153 NE2 GLN A 9 -4.293 17.613 22.162 1.00 34.10 N ATOM 0 H GLN A 9 -5.316 14.573 17.859 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.463 15.673 17.319 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.554 15.502 20.205 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.149 16.728 19.020 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.494 17.518 19.017 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.924 16.274 20.174 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -4.951 16.841 22.265 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -4.070 18.204 22.963 1.00 34.10 H new ATOM 162 N ARG A 10 -2.543 12.955 17.444 1.00 51.23 N ATOM 163 CA ARG A 10 -1.562 11.907 17.182 1.00 62.31 C ATOM 164 C ARG A 10 -1.645 11.434 15.734 1.00 14.43 C ATOM 165 O ARG A 10 -2.532 10.659 15.372 1.00 54.53 O ATOM 166 CB ARG A 10 -1.782 10.726 18.128 1.00 3.32 C ATOM 167 CG ARG A 10 -0.575 9.810 18.250 1.00 61.12 C ATOM 168 CD ARG A 10 -0.555 9.089 19.589 1.00 50.21 C ATOM 169 NE ARG A 10 0.433 8.014 19.617 1.00 45.13 N ATOM 170 CZ ARG A 10 0.651 7.245 20.677 1.00 71.44 C ATOM 171 NH1 ARG A 10 -0.043 7.431 21.790 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 1.568 6.286 20.624 1.00 0.44 N ATOM 0 H ARG A 10 -3.492 12.728 17.147 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.569 12.322 17.354 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -2.040 11.106 19.116 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.635 10.145 17.777 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.589 9.079 17.442 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.339 10.393 18.136 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -0.336 9.804 20.382 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -1.544 8.678 19.794 1.00 50.21 H new ATOM 0 HE ARG A 10 0.986 7.845 18.777 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -0.748 8.167 21.835 1.00 32.22 H new ATOM 0 HH12 ARG A 10 0.127 6.838 22.602 1.00 32.22 H new ATOM 0 HH21 ARG A 10 2.105 6.140 19.769 1.00 0.44 H new ATOM 0 HH22 ARG A 10 1.736 5.695 21.438 1.00 0.44 H new ATOM 186 N CYS A 11 -0.717 11.905 14.908 1.00 61.34 N ATOM 187 CA CYS A 11 -0.685 11.533 13.499 1.00 43.11 C ATOM 188 C CYS A 11 0.543 10.679 13.191 1.00 14.45 C ATOM 189 O CYS A 11 1.667 11.040 13.535 1.00 72.23 O ATOM 190 CB CYS A 11 -0.683 12.785 12.620 1.00 52.42 C ATOM 191 SG CYS A 11 -2.185 13.804 12.774 1.00 1.12 S ATOM 0 H CYS A 11 0.024 12.546 15.191 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.578 10.947 13.282 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.184 13.394 12.876 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.566 12.485 11.579 1.00 52.42 H new ATOM 196 N VAL A 12 0.317 9.544 12.538 1.00 32.12 N ATOM 197 CA VAL A 12 1.404 8.638 12.181 1.00 73.24 C ATOM 198 C VAL A 12 1.134 7.958 10.843 1.00 73.53 C ATOM 199 O VAL A 12 -0.017 7.746 10.461 1.00 54.13 O ATOM 200 CB VAL A 12 1.613 7.559 13.261 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.279 8.156 14.490 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.288 6.907 13.625 1.00 70.23 C ATOM 0 H VAL A 12 -0.608 9.229 12.245 1.00 32.12 H new ATOM 0 HA VAL A 12 2.308 9.242 12.103 1.00 73.24 H new ATOM 0 HB VAL A 12 2.272 6.789 12.859 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.418 7.379 15.242 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.248 8.571 14.213 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.649 8.946 14.898 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.454 6.147 14.389 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.397 7.664 14.008 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.144 6.442 12.739 1.00 70.23 H new ATOM 212 N THR A 13 2.205 7.616 10.134 1.00 51.23 N ATOM 213 CA THR A 13 2.086 6.960 8.838 1.00 73.02 C ATOM 214 C THR A 13 2.606 5.528 8.897 1.00 34.53 C ATOM 215 O THR A 13 3.807 5.299 9.047 1.00 33.25 O ATOM 216 CB THR A 13 2.854 7.729 7.747 1.00 5.24 C ATOM 217 OG1 THR A 13 3.251 9.013 8.240 1.00 65.53 O ATOM 218 CG2 THR A 13 1.997 7.900 6.501 1.00 35.32 C ATOM 0 H THR A 13 3.165 7.783 10.436 1.00 51.23 H new ATOM 0 HA THR A 13 1.026 6.948 8.585 1.00 73.02 H new ATOM 0 HB THR A 13 3.741 7.153 7.482 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.740 9.495 7.541 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.560 8.446 5.744 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.721 6.920 6.112 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.095 8.457 6.754 1.00 35.32 H new ATOM 226 N TYR A 14 1.696 4.567 8.777 1.00 14.33 N ATOM 227 CA TYR A 14 2.065 3.157 8.817 1.00 14.33 C ATOM 228 C TYR A 14 1.800 2.486 7.474 1.00 72.55 C ATOM 229 O TYR A 14 0.719 2.624 6.900 1.00 14.40 O ATOM 230 CB TYR A 14 1.287 2.439 9.922 1.00 14.24 C ATOM 231 CG TYR A 14 1.991 2.444 11.261 1.00 53.01 C ATOM 232 CD1 TYR A 14 3.158 1.714 11.458 1.00 30.54 C ATOM 233 CD2 TYR A 14 1.490 3.179 12.328 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.804 1.717 12.679 1.00 55.01 C ATOM 235 CE2 TYR A 14 2.130 3.189 13.552 1.00 30.23 C ATOM 236 CZ TYR A 14 3.286 2.455 13.722 1.00 53.44 C ATOM 237 OH TYR A 14 3.927 2.461 14.939 1.00 2.04 O ATOM 0 H TYR A 14 0.698 4.739 8.651 1.00 14.33 H new ATOM 0 HA TYR A 14 3.132 3.091 9.030 1.00 14.33 H new ATOM 0 HB2 TYR A 14 0.311 2.911 10.033 1.00 14.24 H new ATOM 0 HB3 TYR A 14 1.110 1.407 9.618 1.00 14.24 H new ATOM 0 HD1 TYR A 14 3.566 1.135 10.643 1.00 30.54 H new ATOM 0 HD2 TYR A 14 0.584 3.753 12.198 1.00 13.14 H new ATOM 0 HE1 TYR A 14 4.710 1.145 12.816 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.728 3.768 14.371 1.00 30.23 H new ATOM 0 HH TYR A 14 3.434 3.031 15.566 1.00 2.04 H new