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 0.407 3.076 1.889 1.00 2.54 N ATOM 16 CA CYS A 2 0.489 3.536 3.270 1.00 60.33 C ATOM 17 C CYS A 2 -0.823 4.179 3.709 1.00 61.41 C ATOM 18 O CYS A 2 -1.652 4.551 2.877 1.00 40.31 O ATOM 19 CB CYS A 2 1.637 4.532 3.431 1.00 42.23 C ATOM 20 SG CYS A 2 3.272 3.861 2.989 1.00 13.45 S ATOM 0 HA CYS A 2 0.678 2.670 3.904 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.435 5.406 2.811 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.664 4.874 4.465 1.00 42.23 H new ATOM 0 HG CYS A 2 4.177 4.779 3.156 1.00 13.45 H new ATOM 25 N ARG A 3 -1.006 4.308 5.019 1.00 13.44 N ATOM 26 CA ARG A 3 -2.217 4.907 5.566 1.00 35.14 C ATOM 27 C ARG A 3 -1.878 5.909 6.666 1.00 63.54 C ATOM 28 O ARG A 3 -0.919 5.723 7.415 1.00 42.24 O ATOM 29 CB ARG A 3 -3.142 3.821 6.119 1.00 61.12 C ATOM 30 CG ARG A 3 -4.099 3.251 5.084 1.00 54.52 C ATOM 31 CD ARG A 3 -5.370 2.724 5.732 1.00 33.12 C ATOM 32 NE ARG A 3 -6.246 3.804 6.178 1.00 63.33 N ATOM 33 CZ ARG A 3 -7.503 3.619 6.565 1.00 14.35 C ATOM 34 NH1 ARG A 3 -8.028 2.401 6.562 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -8.237 4.652 6.957 1.00 23.34 N ATOM 0 H ARG A 3 -0.331 4.006 5.721 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.728 5.436 4.761 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.536 3.012 6.526 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.719 4.234 6.947 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -4.353 4.023 4.357 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -3.608 2.447 4.536 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -5.905 2.094 5.021 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.109 2.094 6.583 1.00 33.12 H new ATOM 0 HE ARG A 3 -5.872 4.753 6.193 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -7.466 1.604 6.262 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -8.994 2.261 6.860 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -7.836 5.590 6.961 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -9.202 4.508 7.254 1.00 23.34 H new ATOM 49 N ARG A 4 -2.672 6.972 6.756 1.00 64.20 N ATOM 50 CA ARG A 4 -2.456 8.003 7.762 1.00 14.45 C ATOM 51 C ARG A 4 -3.641 8.089 8.718 1.00 10.42 C ATOM 52 O ARG A 4 -4.791 8.205 8.291 1.00 74.52 O ATOM 53 CB ARG A 4 -2.230 9.360 7.091 1.00 44.44 C ATOM 54 CG ARG A 4 -1.434 10.337 7.943 1.00 63.42 C ATOM 55 CD ARG A 4 -1.748 11.778 7.578 1.00 25.53 C ATOM 56 NE ARG A 4 -3.108 12.155 7.958 1.00 52.05 N ATOM 57 CZ ARG A 4 -3.728 13.234 7.492 1.00 43.33 C ATOM 58 NH1 ARG A 4 -3.115 14.038 6.636 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -4.966 13.510 7.885 1.00 70.54 N ATOM 0 H ARG A 4 -3.470 7.141 6.144 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.568 7.735 8.335 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.708 9.206 6.146 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -3.197 9.803 6.853 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -1.659 10.170 8.996 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.368 10.151 7.812 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -1.037 12.440 8.072 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -1.620 11.916 6.504 1.00 25.53 H new ATOM 0 HE ARG A 4 -3.608 11.558 8.616 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -2.164 13.830 6.332 1.00 44.22 H new ATOM 0 HH12 ARG A 4 -3.594 14.865 6.281 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -5.441 12.894 8.545 1.00 70.54 H new ATOM 0 HH22 ARG A 4 -5.442 14.338 7.527 1.00 70.54 H new ATOM 73 N LEU A 5 -3.356 8.028 10.014 1.00 52.22 N ATOM 74 CA LEU A 5 -4.397 8.097 11.033 1.00 0.13 C ATOM 75 C LEU A 5 -4.113 9.215 12.027 1.00 14.10 C ATOM 76 O LEU A 5 -3.055 9.248 12.658 1.00 75.35 O ATOM 77 CB LEU A 5 -4.511 6.760 11.767 1.00 33.21 C ATOM 78 CG LEU A 5 -4.619 5.516 10.885 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.993 4.315 11.578 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.073 5.235 10.536 1.00 15.03 C ATOM 0 H LEU A 5 -2.411 7.931 10.384 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.343 8.312 10.536 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.640 6.648 12.413 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.386 6.798 12.415 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.073 5.701 9.960 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.079 3.439 10.936 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.941 4.517 11.777 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.510 4.127 12.519 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.131 4.346 9.908 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.642 5.070 11.451 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.489 6.087 9.999 1.00 15.03 H new ATOM 92 N CYS A 6 -5.065 10.132 12.168 1.00 0.12 N ATOM 93 CA CYS A 6 -4.919 11.253 13.090 1.00 40.12 C ATOM 94 C CYS A 6 -6.005 11.223 14.159 1.00 2.11 C ATOM 95 O CYS A 6 -7.195 11.156 13.850 1.00 22.33 O ATOM 96 CB CYS A 6 -4.976 12.578 12.325 1.00 44.20 C ATOM 97 SG CYS A 6 -3.459 12.966 11.394 1.00 25.04 S ATOM 0 H CYS A 6 -5.947 10.121 11.655 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.950 11.165 13.581 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.817 12.549 11.632 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.172 13.385 13.031 1.00 44.20 H new ATOM 102 N TYR A 7 -5.588 11.274 15.419 1.00 34.44 N ATOM 103 CA TYR A 7 -6.524 11.250 16.537 1.00 74.23 C ATOM 104 C TYR A 7 -5.848 11.710 17.825 1.00 10.40 C ATOM 105 O TYR A 7 -4.705 11.347 18.103 1.00 14.21 O ATOM 106 CB TYR A 7 -7.095 9.842 16.722 1.00 71.33 C ATOM 107 CG TYR A 7 -8.506 9.828 17.265 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.776 9.341 18.538 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.568 10.302 16.504 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.065 9.325 19.037 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.859 10.291 16.997 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.103 9.802 18.263 1.00 34.25 C ATOM 113 OH TYR A 7 -12.386 9.787 18.758 1.00 63.33 O ATOM 0 H TYR A 7 -4.607 11.332 15.692 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.338 11.938 16.310 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.078 9.323 15.763 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.449 9.283 17.398 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.966 8.969 19.147 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.381 10.685 15.512 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.259 8.941 20.028 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.673 10.664 16.393 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.999 10.158 18.089 1.00 63.33 H new ATOM 123 N LYS A 8 -6.563 12.510 18.608 1.00 0.00 N ATOM 124 CA LYS A 8 -6.035 13.020 19.868 1.00 65.42 C ATOM 125 C LYS A 8 -4.673 13.673 19.662 1.00 44.30 C ATOM 126 O LYS A 8 -3.765 13.503 20.476 1.00 25.31 O ATOM 127 CB LYS A 8 -5.921 11.888 20.892 1.00 4.21 C ATOM 128 CG LYS A 8 -7.264 11.365 21.371 1.00 21.33 C ATOM 129 CD LYS A 8 -7.144 10.676 22.720 1.00 11.55 C ATOM 130 CE LYS A 8 -6.682 9.236 22.572 1.00 70.03 C ATOM 131 NZ LYS A 8 -6.033 8.731 23.813 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.511 12.820 18.392 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.726 13.774 20.245 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.356 11.066 20.452 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.351 12.242 21.751 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.972 12.191 21.445 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.666 10.665 20.638 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.440 11.222 23.347 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -8.108 10.699 23.228 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -7.536 8.604 22.326 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -5.981 9.163 21.740 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -5.732 7.746 23.671 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -5.203 9.318 24.034 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -6.709 8.776 24.602 1.00 42.32 H new ATOM 145 N GLN A 9 -4.537 14.422 18.571 1.00 1.34 N ATOM 146 CA GLN A 9 -3.285 15.100 18.262 1.00 74.15 C ATOM 147 C GLN A 9 -2.164 14.093 18.028 1.00 71.13 C ATOM 148 O GLN A 9 -1.009 14.344 18.376 1.00 45.23 O ATOM 149 CB GLN A 9 -2.902 16.053 19.395 1.00 4.24 C ATOM 150 CG GLN A 9 -4.053 16.926 19.870 1.00 52.22 C ATOM 151 CD GLN A 9 -3.581 18.189 20.563 1.00 65.21 C ATOM 152 OE1 GLN A 9 -3.979 19.296 20.200 1.00 34.42 O ATOM 153 NE2 GLN A 9 -2.726 18.029 21.567 1.00 34.10 N ATOM 0 H GLN A 9 -5.279 14.574 17.888 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.429 15.675 17.347 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.527 15.471 20.237 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.086 16.693 19.060 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.676 17.195 19.017 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.680 16.354 20.554 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -2.423 17.093 21.834 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -2.373 18.843 22.071 1.00 34.10 H new ATOM 162 N ARG A 10 -2.510 12.954 17.438 1.00 51.23 N ATOM 163 CA ARG A 10 -1.534 11.909 17.160 1.00 62.31 C ATOM 164 C ARG A 10 -1.625 11.452 15.707 1.00 14.43 C ATOM 165 O ARG A 10 -2.532 10.708 15.334 1.00 54.53 O ATOM 166 CB ARG A 10 -1.749 10.718 18.094 1.00 3.32 C ATOM 167 CG ARG A 10 -0.565 9.766 18.151 1.00 61.12 C ATOM 168 CD ARG A 10 -0.840 8.589 19.074 1.00 50.21 C ATOM 169 NE ARG A 10 -2.058 7.873 18.701 1.00 45.13 N ATOM 170 CZ ARG A 10 -2.627 6.944 19.461 1.00 71.44 C ATOM 171 NH1 ARG A 10 -2.093 6.622 20.630 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -3.734 6.338 19.052 1.00 0.44 N ATOM 0 H ARG A 10 -3.461 12.732 17.143 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.540 12.322 17.332 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.956 11.088 19.098 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.632 10.167 17.769 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.343 9.400 17.149 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.318 10.303 18.497 1.00 61.12 H new ATOM 0 HD2 ARG A 10 0.006 7.903 19.048 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -0.929 8.946 20.100 1.00 50.21 H new ATOM 0 HE ARG A 10 -2.495 8.099 17.808 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.243 7.088 20.948 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -2.532 5.908 21.212 1.00 32.22 H new ATOM 0 HH21 ARG A 10 -4.149 6.585 18.153 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -4.170 5.625 19.636 1.00 0.44 H new ATOM 186 N CYS A 11 -0.680 11.904 14.889 1.00 61.34 N ATOM 187 CA CYS A 11 -0.653 11.543 13.477 1.00 43.11 C ATOM 188 C CYS A 11 0.550 10.657 13.165 1.00 14.45 C ATOM 189 O CYS A 11 1.684 10.983 13.518 1.00 72.23 O ATOM 190 CB CYS A 11 -0.611 12.802 12.608 1.00 52.42 C ATOM 191 SG CYS A 11 -2.142 13.789 12.657 1.00 1.12 S ATOM 0 H CYS A 11 0.078 12.522 15.180 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.562 10.984 13.253 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.222 13.426 12.931 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.411 12.512 11.576 1.00 52.42 H new ATOM 196 N VAL A 12 0.294 9.535 12.500 1.00 32.12 N ATOM 197 CA VAL A 12 1.354 8.602 12.138 1.00 73.24 C ATOM 198 C VAL A 12 1.071 7.943 10.793 1.00 73.53 C ATOM 199 O VAL A 12 -0.085 7.773 10.402 1.00 54.13 O ATOM 200 CB VAL A 12 1.527 7.506 13.207 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.178 8.078 14.457 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.186 6.869 13.537 1.00 70.23 C ATOM 0 H VAL A 12 -0.639 9.250 12.201 1.00 32.12 H new ATOM 0 HA VAL A 12 2.275 9.181 12.069 1.00 73.24 H new ATOM 0 HB VAL A 12 2.182 6.732 12.808 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.292 7.290 15.201 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.158 8.483 14.204 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.551 8.872 14.863 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.326 6.097 14.294 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.495 7.631 13.917 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.236 6.422 12.637 1.00 70.23 H new ATOM 212 N THR A 13 2.135 7.574 10.085 1.00 51.23 N ATOM 213 CA THR A 13 2.002 6.933 8.782 1.00 73.02 C ATOM 214 C THR A 13 2.475 5.486 8.831 1.00 34.53 C ATOM 215 O THR A 13 3.676 5.216 8.892 1.00 33.25 O ATOM 216 CB THR A 13 2.801 7.688 7.703 1.00 5.24 C ATOM 217 OG1 THR A 13 3.240 8.952 8.210 1.00 65.53 O ATOM 218 CG2 THR A 13 1.956 7.901 6.456 1.00 35.32 C ATOM 0 H THR A 13 3.098 7.708 10.392 1.00 51.23 H new ATOM 0 HA THR A 13 0.943 6.956 8.523 1.00 73.02 H new ATOM 0 HB THR A 13 3.669 7.085 7.437 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.748 9.424 7.517 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.540 8.436 5.707 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.650 6.935 6.055 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.072 8.485 6.711 1.00 35.32 H new ATOM 226 N TYR A 14 1.526 4.557 8.802 1.00 14.33 N ATOM 227 CA TYR A 14 1.847 3.135 8.844 1.00 14.33 C ATOM 228 C TYR A 14 1.660 2.494 7.472 1.00 72.55 C ATOM 229 O TYR A 14 0.615 2.651 6.837 1.00 14.40 O ATOM 230 CB TYR A 14 0.970 2.424 9.875 1.00 14.24 C ATOM 231 CG TYR A 14 1.577 2.379 11.258 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.723 1.636 11.513 1.00 30.54 C ATOM 233 CD2 TYR A 14 1.004 3.081 12.313 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.281 1.592 12.775 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.556 3.043 13.579 1.00 30.23 C ATOM 236 CZ TYR A 14 2.695 2.297 13.804 1.00 53.44 C ATOM 237 OH TYR A 14 3.246 2.258 15.064 1.00 2.04 O ATOM 0 H TYR A 14 0.528 4.763 8.750 1.00 14.33 H new ATOM 0 HA TYR A 14 2.893 3.032 9.134 1.00 14.33 H new ATOM 0 HB2 TYR A 14 0.005 2.927 9.927 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.780 1.405 9.537 1.00 14.24 H new ATOM 0 HD1 TYR A 14 3.186 1.083 10.709 1.00 30.54 H new ATOM 0 HD2 TYR A 14 0.113 3.666 12.140 1.00 13.14 H new ATOM 0 HE1 TYR A 14 4.172 1.008 12.955 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.099 3.594 14.388 1.00 30.23 H new ATOM 0 HH TYR A 14 2.711 2.810 15.672 1.00 2.04 H new