USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=5 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+ -171:sc= 0 (180deg=-0.0503) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.077) 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 0.311 3.277 2.063 1.00 2.54 N ATOM 16 CA CYS A 2 0.421 3.691 3.456 1.00 60.33 C ATOM 17 C CYS A 2 -0.903 4.250 3.966 1.00 61.41 C ATOM 18 O CYS A 2 -1.729 4.727 3.186 1.00 40.31 O ATOM 19 CB CYS A 2 1.524 4.740 3.612 1.00 42.23 C ATOM 20 SG CYS A 2 3.174 4.168 3.092 1.00 13.45 S ATOM 0 HA CYS A 2 0.676 2.813 4.050 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.257 5.622 3.030 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.571 5.050 4.656 1.00 42.23 H new ATOM 0 HG CYS A 2 4.038 5.125 3.259 1.00 13.45 H new ATOM 25 N ARG A 3 -1.101 4.189 5.278 1.00 13.44 N ATOM 26 CA ARG A 3 -2.325 4.687 5.891 1.00 35.14 C ATOM 27 C ARG A 3 -2.013 5.741 6.950 1.00 63.54 C ATOM 28 O ARG A 3 -1.195 5.515 7.842 1.00 42.24 O ATOM 29 CB ARG A 3 -3.114 3.536 6.519 1.00 61.12 C ATOM 30 CG ARG A 3 -3.975 2.773 5.525 1.00 54.52 C ATOM 31 CD ARG A 3 -5.369 3.374 5.422 1.00 33.12 C ATOM 32 NE ARG A 3 -6.373 2.368 5.087 1.00 63.33 N ATOM 33 CZ ARG A 3 -6.510 1.841 3.876 1.00 14.35 C ATOM 34 NH1 ARG A 3 -5.710 2.222 2.889 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -7.448 0.930 3.649 1.00 23.34 N ATOM 0 H ARG A 3 -0.428 3.799 5.938 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.930 5.148 5.110 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.417 2.843 6.989 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.751 3.932 7.309 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -3.499 2.785 4.545 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -4.049 1.729 5.831 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -5.631 3.847 6.368 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.372 4.156 4.663 1.00 33.12 H new ATOM 0 HE ARG A 3 -7.004 2.053 5.824 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -4.987 2.921 3.059 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -5.817 1.816 1.960 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -8.065 0.634 4.405 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -7.552 0.526 2.718 1.00 23.34 H new ATOM 49 N ARG A 4 -2.670 6.892 6.845 1.00 64.20 N ATOM 50 CA ARG A 4 -2.461 7.980 7.793 1.00 14.45 C ATOM 51 C ARG A 4 -3.701 8.195 8.655 1.00 10.42 C ATOM 52 O ARG A 4 -4.790 8.451 8.141 1.00 74.52 O ATOM 53 CB ARG A 4 -2.112 9.271 7.050 1.00 44.44 C ATOM 54 CG ARG A 4 -1.552 10.360 7.950 1.00 63.42 C ATOM 55 CD ARG A 4 -0.038 10.271 8.056 1.00 25.53 C ATOM 56 NE ARG A 4 0.530 11.419 8.757 1.00 52.05 N ATOM 57 CZ ARG A 4 0.691 12.613 8.201 1.00 43.33 C ATOM 58 NH1 ARG A 4 0.326 12.817 6.943 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 1.215 13.610 8.905 1.00 70.54 N ATOM 0 H ARG A 4 -3.351 7.095 6.113 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.630 7.708 8.444 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.384 9.046 6.270 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -3.006 9.647 6.553 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -1.834 11.338 7.559 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -1.993 10.275 8.943 1.00 63.42 H new ATOM 0 HD2 ARG A 4 0.235 9.355 8.580 1.00 25.53 H new ATOM 0 HD3 ARG A 4 0.392 10.207 7.057 1.00 25.53 H new ATOM 0 HE ARG A 4 0.819 11.296 9.728 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.080 12.055 6.400 1.00 44.22 H new ATOM 0 HH12 ARG A 4 0.451 13.736 6.518 1.00 44.22 H new ATOM 0 HH21 ARG A 4 1.494 13.458 9.874 1.00 70.54 H new ATOM 0 HH22 ARG A 4 1.338 14.527 8.476 1.00 70.54 H new ATOM 73 N LEU A 5 -3.528 8.090 9.967 1.00 52.22 N ATOM 74 CA LEU A 5 -4.632 8.274 10.902 1.00 0.13 C ATOM 75 C LEU A 5 -4.284 9.315 11.960 1.00 14.10 C ATOM 76 O LEU A 5 -3.282 9.191 12.663 1.00 75.35 O ATOM 77 CB LEU A 5 -4.984 6.945 11.575 1.00 33.21 C ATOM 78 CG LEU A 5 -4.948 5.708 10.676 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.553 5.105 10.653 1.00 60.14 C ATOM 80 CD2 LEU A 5 -5.968 4.680 11.144 1.00 15.03 C ATOM 0 H LEU A 5 -2.633 7.878 10.408 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.495 8.630 10.339 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -4.295 6.787 12.405 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.983 7.030 12.002 1.00 33.21 H new ATOM 0 HG LEU A 5 -5.206 6.012 9.662 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -3.547 4.226 10.008 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.845 5.840 10.271 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -3.265 4.816 11.664 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -5.929 3.806 10.493 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -5.740 4.381 12.167 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.967 5.115 11.107 1.00 15.03 H new ATOM 92 N CYS A 6 -5.120 10.344 12.069 1.00 0.12 N ATOM 93 CA CYS A 6 -4.902 11.408 13.041 1.00 40.12 C ATOM 94 C CYS A 6 -5.992 11.399 14.109 1.00 2.11 C ATOM 95 O CYS A 6 -7.183 11.408 13.797 1.00 22.33 O ATOM 96 CB CYS A 6 -4.869 12.767 12.342 1.00 44.20 C ATOM 97 SG CYS A 6 -3.339 13.084 11.406 1.00 25.04 S ATOM 0 H CYS A 6 -5.955 10.462 11.495 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.941 11.233 13.525 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.719 12.835 11.663 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -4.995 13.551 13.089 1.00 44.20 H new ATOM 102 N TYR A 7 -5.576 11.381 15.371 1.00 34.44 N ATOM 103 CA TYR A 7 -6.515 11.369 16.485 1.00 74.23 C ATOM 104 C TYR A 7 -5.828 11.789 17.781 1.00 10.40 C ATOM 105 O TYR A 7 -4.699 11.387 18.058 1.00 14.21 O ATOM 106 CB TYR A 7 -7.128 9.977 16.649 1.00 71.33 C ATOM 107 CG TYR A 7 -8.530 9.995 17.215 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.812 9.403 18.440 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.571 10.602 16.524 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.092 9.416 18.961 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.854 10.621 17.039 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.108 10.027 18.258 1.00 34.25 C ATOM 113 OH TYR A 7 -12.384 10.043 18.772 1.00 63.33 O ATOM 0 H TYR A 7 -4.594 11.374 15.647 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.308 12.084 16.266 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.143 9.479 15.679 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.489 9.383 17.302 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -8.018 8.925 18.994 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.375 11.067 15.569 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.295 8.950 19.914 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.653 11.098 16.490 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.980 10.514 18.153 1.00 63.33 H new ATOM 123 N LYS A 8 -6.521 12.602 18.573 1.00 0.00 N ATOM 124 CA LYS A 8 -5.981 13.078 19.841 1.00 65.42 C ATOM 125 C LYS A 8 -4.597 13.689 19.650 1.00 44.30 C ATOM 126 O LYS A 8 -3.699 13.482 20.464 1.00 25.31 O ATOM 127 CB LYS A 8 -5.908 11.930 20.850 1.00 4.21 C ATOM 128 CG LYS A 8 -7.262 11.333 21.192 1.00 21.33 C ATOM 129 CD LYS A 8 -7.271 10.737 22.590 1.00 11.55 C ATOM 130 CE LYS A 8 -6.361 9.524 22.686 1.00 70.03 C ATOM 131 NZ LYS A 8 -6.922 8.350 21.961 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.458 12.945 18.358 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.649 13.850 20.224 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.265 11.146 20.450 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.438 12.291 21.765 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -8.029 12.104 21.119 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.515 10.561 20.465 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.951 11.491 23.310 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -8.288 10.452 22.858 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -5.382 9.771 22.275 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -6.210 9.265 23.734 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -6.354 7.506 22.175 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -7.904 8.192 22.264 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -6.900 8.531 20.937 1.00 42.32 H new ATOM 145 N GLN A 9 -4.434 14.444 18.567 1.00 1.34 N ATOM 146 CA GLN A 9 -3.158 15.085 18.269 1.00 74.15 C ATOM 147 C GLN A 9 -2.068 14.047 18.029 1.00 71.13 C ATOM 148 O GLN A 9 -0.908 14.256 18.384 1.00 45.23 O ATOM 149 CB GLN A 9 -2.751 16.013 19.414 1.00 4.24 C ATOM 150 CG GLN A 9 -3.869 16.932 19.880 1.00 52.22 C ATOM 151 CD GLN A 9 -3.350 18.232 20.465 1.00 65.21 C ATOM 152 OE1 GLN A 9 -2.663 19.000 19.792 1.00 34.42 O ATOM 153 NE2 GLN A 9 -3.677 18.484 21.727 1.00 34.10 N ATOM 0 H GLN A 9 -5.168 14.626 17.883 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.280 15.672 17.359 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.413 15.410 20.257 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -1.903 16.619 19.095 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.527 17.153 19.039 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.471 16.416 20.628 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -4.249 17.819 22.248 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -3.356 19.342 22.175 1.00 34.10 H new ATOM 162 N ARG A 10 -2.449 12.925 17.426 1.00 51.23 N ATOM 163 CA ARG A 10 -1.505 11.851 17.141 1.00 62.31 C ATOM 164 C ARG A 10 -1.605 11.412 15.683 1.00 14.43 C ATOM 165 O ARG A 10 -2.564 10.749 15.287 1.00 54.53 O ATOM 166 CB ARG A 10 -1.761 10.658 18.062 1.00 3.32 C ATOM 167 CG ARG A 10 -0.644 9.628 18.050 1.00 61.12 C ATOM 168 CD ARG A 10 0.324 9.844 19.204 1.00 50.21 C ATOM 169 NE ARG A 10 1.556 9.078 19.036 1.00 45.13 N ATOM 170 CZ ARG A 10 2.583 9.143 19.876 1.00 71.44 C ATOM 171 NH1 ARG A 10 2.524 9.934 20.937 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 3.669 8.414 19.654 1.00 0.44 N ATOM 0 H ARG A 10 -3.405 12.736 17.125 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.499 12.230 17.321 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.899 11.020 19.081 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.692 10.175 17.766 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -1.070 8.627 18.113 1.00 61.12 H new ATOM 0 HG3 ARG A 10 -0.104 9.686 17.105 1.00 61.12 H new ATOM 0 HD2 ARG A 10 0.564 10.904 19.282 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -0.157 9.557 20.139 1.00 50.21 H new ATOM 0 HE ARG A 10 1.632 8.459 18.229 1.00 45.13 H new ATOM 0 HH11 ARG A 10 1.689 10.494 21.110 1.00 32.22 H new ATOM 0 HH12 ARG A 10 3.313 9.983 21.581 1.00 32.22 H new ATOM 0 HH21 ARG A 10 3.715 7.804 18.838 1.00 0.44 H new ATOM 0 HH22 ARG A 10 4.458 8.464 20.299 1.00 0.44 H new ATOM 186 N CYS A 11 -0.610 11.788 14.886 1.00 61.34 N ATOM 187 CA CYS A 11 -0.585 11.435 13.473 1.00 43.11 C ATOM 188 C CYS A 11 0.597 10.522 13.160 1.00 14.45 C ATOM 189 O CYS A 11 1.736 10.819 13.520 1.00 72.23 O ATOM 190 CB CYS A 11 -0.510 12.698 12.611 1.00 52.42 C ATOM 191 SG CYS A 11 -1.972 13.777 12.743 1.00 1.12 S ATOM 0 H CYS A 11 0.191 12.338 15.197 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.506 10.899 13.242 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.375 13.267 12.896 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.380 12.406 11.569 1.00 52.42 H new ATOM 196 N VAL A 12 0.317 9.410 12.489 1.00 32.12 N ATOM 197 CA VAL A 12 1.357 8.454 12.126 1.00 73.24 C ATOM 198 C VAL A 12 1.063 7.810 10.776 1.00 73.53 C ATOM 199 O VAL A 12 -0.095 7.665 10.380 1.00 54.13 O ATOM 200 CB VAL A 12 1.497 7.348 13.190 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.170 7.894 14.440 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.138 6.752 13.522 1.00 70.23 C ATOM 0 H VAL A 12 -0.621 9.148 12.186 1.00 32.12 H new ATOM 0 HA VAL A 12 2.292 9.010 12.064 1.00 73.24 H new ATOM 0 HB VAL A 12 2.125 6.555 12.785 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.261 7.100 15.181 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.162 8.268 14.185 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.570 8.706 14.851 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.257 5.973 14.275 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.517 7.533 13.908 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.301 6.323 12.621 1.00 70.23 H new ATOM 212 N THR A 13 2.120 7.422 10.070 1.00 51.23 N ATOM 213 CA THR A 13 1.978 6.794 8.761 1.00 73.02 C ATOM 214 C THR A 13 2.409 5.331 8.804 1.00 34.53 C ATOM 215 O THR A 13 3.596 5.028 8.919 1.00 33.25 O ATOM 216 CB THR A 13 2.806 7.530 7.691 1.00 5.24 C ATOM 217 OG1 THR A 13 3.295 8.768 8.216 1.00 65.53 O ATOM 218 CG2 THR A 13 1.969 7.794 6.448 1.00 35.32 C ATOM 0 H THR A 13 3.085 7.531 10.382 1.00 51.23 H new ATOM 0 HA THR A 13 0.922 6.852 8.495 1.00 73.02 H new ATOM 0 HB THR A 13 3.649 6.896 7.415 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.822 9.229 7.530 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.574 8.315 5.706 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.623 6.847 6.034 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.109 8.410 6.712 1.00 35.32 H new ATOM 226 N TYR A 14 1.438 4.430 8.713 1.00 14.33 N ATOM 227 CA TYR A 14 1.716 3.000 8.742 1.00 14.33 C ATOM 228 C TYR A 14 1.712 2.414 7.334 1.00 72.55 C ATOM 229 O TYR A 14 0.688 2.419 6.650 1.00 14.40 O ATOM 230 CB TYR A 14 0.687 2.275 9.612 1.00 14.24 C ATOM 231 CG TYR A 14 1.091 2.167 11.065 1.00 53.01 C ATOM 232 CD1 TYR A 14 1.617 0.986 11.574 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.946 3.244 11.929 1.00 13.14 C ATOM 234 CE1 TYR A 14 1.988 0.882 12.900 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.314 3.151 13.258 1.00 30.23 C ATOM 236 CZ TYR A 14 1.834 1.966 13.739 1.00 53.44 C ATOM 237 OH TYR A 14 2.201 1.868 15.061 1.00 2.04 O ATOM 0 H TYR A 14 0.450 4.665 8.618 1.00 14.33 H new ATOM 0 HA TYR A 14 2.708 2.859 9.171 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.266 2.800 9.547 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.527 1.273 9.213 1.00 14.24 H new ATOM 0 HD1 TYR A 14 1.738 0.134 10.921 1.00 30.54 H new ATOM 0 HD2 TYR A 14 0.538 4.172 11.556 1.00 13.14 H new ATOM 0 HE1 TYR A 14 2.397 -0.043 13.278 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.196 3.999 13.916 1.00 30.23 H new ATOM 0 HH TYR A 14 2.029 2.721 15.512 1.00 2.04 H new