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 0.344 3.001 1.942 1.00 2.54 N ATOM 16 CA CYS A 2 0.430 3.487 3.315 1.00 60.33 C ATOM 17 C CYS A 2 -0.903 4.079 3.766 1.00 61.41 C ATOM 18 O CYS A 2 -1.806 4.289 2.957 1.00 40.31 O ATOM 19 CB CYS A 2 1.535 4.538 3.438 1.00 42.23 C ATOM 20 SG CYS A 2 3.191 3.931 2.980 1.00 13.45 S ATOM 0 HA CYS A 2 0.669 2.641 3.960 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.284 5.390 2.806 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.564 4.901 4.465 1.00 42.23 H new ATOM 0 HG CYS A 2 4.057 4.891 3.114 1.00 13.45 H new ATOM 25 N ARG A 3 -1.016 4.345 5.064 1.00 13.44 N ATOM 26 CA ARG A 3 -2.237 4.911 5.624 1.00 35.14 C ATOM 27 C ARG A 3 -1.914 5.919 6.724 1.00 63.54 C ATOM 28 O ARG A 3 -1.012 5.700 7.533 1.00 42.24 O ATOM 29 CB ARG A 3 -3.131 3.801 6.179 1.00 61.12 C ATOM 30 CG ARG A 3 -2.419 2.874 7.151 1.00 54.52 C ATOM 31 CD ARG A 3 -3.403 2.172 8.074 1.00 33.12 C ATOM 32 NE ARG A 3 -3.888 0.918 7.504 1.00 63.33 N ATOM 33 CZ ARG A 3 -4.536 -0.005 8.204 1.00 14.35 C ATOM 34 NH1 ARG A 3 -4.777 0.184 9.494 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -4.947 -1.121 7.613 1.00 23.34 N ATOM 0 H ARG A 3 -0.277 4.177 5.747 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.768 5.429 4.825 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -3.987 4.252 6.681 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.522 3.212 5.349 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -1.847 2.131 6.595 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -1.706 3.446 7.745 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -2.923 1.973 9.032 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -4.248 2.831 8.272 1.00 33.12 H new ATOM 0 HE ARG A 3 -3.720 0.742 6.514 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -4.464 1.041 9.951 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -5.275 -0.527 10.029 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -4.765 -1.269 6.620 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -5.445 -1.830 8.152 1.00 23.34 H new ATOM 49 N ARG A 4 -2.656 7.020 6.745 1.00 64.20 N ATOM 50 CA ARG A 4 -2.449 8.062 7.745 1.00 14.45 C ATOM 51 C ARG A 4 -3.644 8.157 8.687 1.00 10.42 C ATOM 52 O ARG A 4 -4.786 8.302 8.248 1.00 74.52 O ATOM 53 CB ARG A 4 -2.212 9.411 7.064 1.00 44.44 C ATOM 54 CG ARG A 4 -1.487 10.417 7.942 1.00 63.42 C ATOM 55 CD ARG A 4 -0.849 11.521 7.114 1.00 25.53 C ATOM 56 NE ARG A 4 0.145 12.272 7.875 1.00 52.05 N ATOM 57 CZ ARG A 4 0.595 13.470 7.517 1.00 43.33 C ATOM 58 NH1 ARG A 4 0.139 14.050 6.415 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 1.500 14.091 8.263 1.00 70.54 N ATOM 0 H ARG A 4 -3.406 7.215 6.082 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.568 7.799 8.331 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.634 9.252 6.154 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -3.172 9.830 6.763 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.189 10.853 8.653 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.719 9.907 8.524 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.378 11.086 6.232 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -1.623 12.201 6.759 1.00 25.53 H new ATOM 0 HE ARG A 4 0.515 11.854 8.729 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.558 13.577 5.841 1.00 44.22 H new ATOM 0 HH12 ARG A 4 0.486 14.970 6.142 1.00 44.22 H new ATOM 0 HH21 ARG A 4 1.851 13.649 9.112 1.00 70.54 H new ATOM 0 HH22 ARG A 4 1.844 15.011 7.987 1.00 70.54 H new ATOM 73 N LEU A 5 -3.375 8.077 9.985 1.00 52.22 N ATOM 74 CA LEU A 5 -4.429 8.153 10.991 1.00 0.13 C ATOM 75 C LEU A 5 -4.132 9.250 12.008 1.00 14.10 C ATOM 76 O LEU A 5 -3.090 9.240 12.665 1.00 75.35 O ATOM 77 CB LEU A 5 -4.578 6.809 11.705 1.00 33.21 C ATOM 78 CG LEU A 5 -4.701 5.580 10.803 1.00 3.53 C ATOM 79 CD1 LEU A 5 -4.122 4.352 11.491 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.154 5.342 10.420 1.00 15.03 C ATOM 0 H LEU A 5 -2.436 7.960 10.366 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.364 8.394 10.485 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.717 6.670 12.359 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.460 6.856 12.344 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.131 5.764 9.892 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.218 3.488 10.834 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -3.069 4.523 11.714 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.664 4.165 12.418 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.222 4.464 9.778 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.746 5.180 11.321 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.537 6.212 9.886 1.00 15.03 H new ATOM 92 N CYS A 6 -5.056 10.197 12.135 1.00 0.12 N ATOM 93 CA CYS A 6 -4.896 11.302 13.073 1.00 40.12 C ATOM 94 C CYS A 6 -5.990 11.277 14.136 1.00 2.11 C ATOM 95 O CYS A 6 -7.178 11.216 13.815 1.00 22.33 O ATOM 96 CB CYS A 6 -4.921 12.638 12.329 1.00 44.20 C ATOM 97 SG CYS A 6 -3.391 13.011 11.415 1.00 25.04 S ATOM 0 H CYS A 6 -5.924 10.221 11.600 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.932 11.188 13.568 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.757 12.636 11.630 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.107 13.437 13.046 1.00 44.20 H new ATOM 102 N TYR A 7 -5.583 11.326 15.399 1.00 34.44 N ATOM 103 CA TYR A 7 -6.528 11.308 16.509 1.00 74.23 C ATOM 104 C TYR A 7 -5.854 11.739 17.806 1.00 10.40 C ATOM 105 O TYR A 7 -4.721 11.350 18.091 1.00 14.21 O ATOM 106 CB TYR A 7 -7.127 9.911 16.671 1.00 71.33 C ATOM 107 CG TYR A 7 -8.537 9.915 17.217 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.822 9.380 18.468 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.585 10.457 16.483 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.109 9.382 18.969 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.875 10.465 16.977 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.132 9.925 18.220 1.00 34.25 C ATOM 113 OH TYR A 7 -12.415 9.931 18.718 1.00 63.33 O ATOM 0 H TYR A 7 -4.604 11.379 15.680 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.327 12.015 16.285 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.123 9.409 15.704 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.491 9.327 17.336 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -8.023 8.956 19.058 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.387 10.880 15.509 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.313 8.961 19.942 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.678 10.891 16.394 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.016 10.350 18.068 1.00 63.33 H new ATOM 123 N LYS A 8 -6.559 12.546 18.593 1.00 0.00 N ATOM 124 CA LYS A 8 -6.032 13.031 19.862 1.00 65.42 C ATOM 125 C LYS A 8 -4.653 13.657 19.675 1.00 44.30 C ATOM 126 O LYS A 8 -3.757 13.461 20.495 1.00 25.31 O ATOM 127 CB LYS A 8 -5.949 11.886 20.875 1.00 4.21 C ATOM 128 CG LYS A 8 -7.307 11.378 21.329 1.00 21.33 C ATOM 129 CD LYS A 8 -7.206 10.607 22.634 1.00 11.55 C ATOM 130 CE LYS A 8 -8.530 10.597 23.381 1.00 70.03 C ATOM 131 NZ LYS A 8 -8.572 9.536 24.425 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.498 12.878 18.373 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.711 13.795 20.240 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.390 11.061 20.433 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.386 12.222 21.746 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.988 12.220 21.454 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.733 10.736 20.558 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.895 9.583 22.429 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.436 11.054 23.263 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -8.692 11.570 23.846 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -9.345 10.442 22.673 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -9.491 9.563 24.911 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -8.443 8.605 23.979 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -7.811 9.698 25.115 1.00 42.32 H new ATOM 145 N GLN A 9 -4.493 14.413 18.593 1.00 1.34 N ATOM 146 CA GLN A 9 -3.224 15.067 18.301 1.00 74.15 C ATOM 147 C GLN A 9 -2.121 14.041 18.068 1.00 71.13 C ATOM 148 O GLN A 9 -0.965 14.263 18.428 1.00 45.23 O ATOM 149 CB GLN A 9 -2.833 16.003 19.447 1.00 4.24 C ATOM 150 CG GLN A 9 -3.971 16.888 19.927 1.00 52.22 C ATOM 151 CD GLN A 9 -3.484 18.186 20.539 1.00 65.21 C ATOM 152 OE1 GLN A 9 -2.895 18.193 21.621 1.00 34.42 O ATOM 153 NE2 GLN A 9 -3.727 19.295 19.849 1.00 34.10 N ATOM 0 H GLN A 9 -5.226 14.587 17.905 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.348 15.651 17.389 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.470 15.406 20.284 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.005 16.634 19.123 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.631 17.111 19.089 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.564 16.344 20.663 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -4.218 19.243 18.957 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -3.422 20.198 20.212 1.00 34.10 H new ATOM 162 N ARG A 10 -2.486 12.914 17.463 1.00 51.23 N ATOM 163 CA ARG A 10 -1.529 11.852 17.185 1.00 62.31 C ATOM 164 C ARG A 10 -1.617 11.410 15.726 1.00 14.43 C ATOM 165 O ARG A 10 -2.533 10.683 15.340 1.00 54.53 O ATOM 166 CB ARG A 10 -1.777 10.655 18.106 1.00 3.32 C ATOM 167 CG ARG A 10 -0.548 9.791 18.326 1.00 61.12 C ATOM 168 CD ARG A 10 -0.875 8.557 19.153 1.00 50.21 C ATOM 169 NE ARG A 10 -1.998 7.807 18.594 1.00 45.13 N ATOM 170 CZ ARG A 10 -2.686 6.899 19.276 1.00 71.44 C ATOM 171 NH1 ARG A 10 -2.369 6.628 20.535 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -3.695 6.258 18.700 1.00 0.44 N ATOM 0 H ARG A 10 -3.438 12.714 17.157 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.529 12.243 17.371 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -2.133 11.017 19.070 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.572 10.040 17.683 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.139 9.487 17.363 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.223 10.374 18.830 1.00 61.12 H new ATOM 0 HD2 ARG A 10 0.002 7.912 19.205 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -1.111 8.857 20.174 1.00 50.21 H new ATOM 0 HE ARG A 10 -2.268 7.991 17.628 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.594 7.118 20.983 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -2.900 5.930 21.056 1.00 32.22 H new ATOM 0 HH21 ARG A 10 -3.943 6.463 17.732 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -4.223 5.561 19.225 1.00 0.44 H new ATOM 186 N CYS A 11 -0.657 11.855 14.920 1.00 61.34 N ATOM 187 CA CYS A 11 -0.625 11.508 13.505 1.00 43.11 C ATOM 188 C CYS A 11 0.564 10.605 13.193 1.00 14.45 C ATOM 189 O CYS A 11 1.701 10.908 13.558 1.00 72.23 O ATOM 190 CB CYS A 11 -0.558 12.774 12.650 1.00 52.42 C ATOM 191 SG CYS A 11 -2.068 13.790 12.701 1.00 1.12 S ATOM 0 H CYS A 11 0.109 12.457 15.224 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.541 10.966 13.268 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.285 13.379 12.983 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.359 12.491 11.616 1.00 52.42 H new ATOM 196 N VAL A 12 0.295 9.493 12.516 1.00 32.12 N ATOM 197 CA VAL A 12 1.343 8.546 12.153 1.00 73.24 C ATOM 198 C VAL A 12 1.060 7.905 10.799 1.00 73.53 C ATOM 199 O VAL A 12 -0.095 7.752 10.401 1.00 54.13 O ATOM 200 CB VAL A 12 1.490 7.438 13.213 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.143 7.987 14.472 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.136 6.821 13.529 1.00 70.23 C ATOM 0 H VAL A 12 -0.640 9.226 12.208 1.00 32.12 H new ATOM 0 HA VAL A 12 2.274 9.110 12.097 1.00 73.24 H new ATOM 0 HB VAL A 12 2.134 6.656 12.810 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.239 7.190 15.209 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.131 8.377 14.229 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.528 8.788 14.881 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.258 6.040 14.280 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.534 7.591 13.912 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.288 6.389 12.622 1.00 70.23 H new ATOM 212 N THR A 13 2.122 7.529 10.095 1.00 51.23 N ATOM 213 CA THR A 13 1.989 6.904 8.785 1.00 73.02 C ATOM 214 C THR A 13 2.424 5.443 8.825 1.00 34.53 C ATOM 215 O THR A 13 3.615 5.142 8.899 1.00 33.25 O ATOM 216 CB THR A 13 2.820 7.647 7.722 1.00 5.24 C ATOM 217 OG1 THR A 13 3.295 8.889 8.250 1.00 65.53 O ATOM 218 CG2 THR A 13 1.993 7.903 6.471 1.00 35.32 C ATOM 0 H THR A 13 3.085 7.646 10.410 1.00 51.23 H new ATOM 0 HA THR A 13 0.934 6.958 8.515 1.00 73.02 H new ATOM 0 HB THR A 13 3.670 7.020 7.454 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.824 9.354 7.568 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.601 8.429 5.734 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.660 6.953 6.054 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.125 8.511 6.727 1.00 35.32 H new ATOM 226 N TYR A 14 1.450 4.541 8.777 1.00 14.33 N ATOM 227 CA TYR A 14 1.732 3.111 8.809 1.00 14.33 C ATOM 228 C TYR A 14 1.682 2.512 7.407 1.00 72.55 C ATOM 229 O TYR A 14 0.684 2.647 6.697 1.00 14.40 O ATOM 230 CB TYR A 14 0.734 2.392 9.718 1.00 14.24 C ATOM 231 CG TYR A 14 1.176 2.312 11.161 1.00 53.01 C ATOM 232 CD1 TYR A 14 1.479 1.090 11.748 1.00 30.54 C ATOM 233 CD2 TYR A 14 1.291 3.458 11.937 1.00 13.14 C ATOM 234 CE1 TYR A 14 1.883 1.012 13.066 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.697 3.390 13.256 1.00 30.23 C ATOM 236 CZ TYR A 14 1.991 2.165 13.817 1.00 53.44 C ATOM 237 OH TYR A 14 2.394 2.092 15.131 1.00 2.04 O ATOM 0 H TYR A 14 0.459 4.775 8.716 1.00 14.33 H new ATOM 0 HA TYR A 14 2.738 2.976 9.206 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.225 2.907 9.669 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.573 1.382 9.340 1.00 14.24 H new ATOM 0 HD1 TYR A 14 1.397 0.186 11.163 1.00 30.54 H new ATOM 0 HD2 TYR A 14 1.059 4.419 11.502 1.00 13.14 H new ATOM 0 HE1 TYR A 14 2.113 0.053 13.507 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.784 4.291 13.844 1.00 30.23 H new ATOM 0 HH TYR A 14 2.419 2.993 15.516 1.00 2.04 H new