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+ -118:sc= -0.0472 (180deg=-1.21!) USER MOD Single : A 9 GLN : amide:sc= -0.0847 X(o=-0.085,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 0.208 2.631 2.007 1.00 2.54 N ATOM 16 CA CYS A 2 0.335 3.290 3.302 1.00 60.33 C ATOM 17 C CYS A 2 -0.945 4.036 3.661 1.00 61.41 C ATOM 18 O CYS A 2 -1.784 4.302 2.798 1.00 40.31 O ATOM 19 CB CYS A 2 1.517 4.261 3.287 1.00 42.23 C ATOM 20 SG CYS A 2 3.100 3.499 2.806 1.00 13.45 S ATOM 0 HA CYS A 2 0.511 2.524 4.057 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.295 5.076 2.599 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.624 4.701 4.278 1.00 42.23 H new ATOM 0 HG CYS A 2 4.037 4.400 2.821 1.00 13.45 H new ATOM 25 N ARG A 3 -1.091 4.371 4.938 1.00 13.44 N ATOM 26 CA ARG A 3 -2.270 5.086 5.412 1.00 35.14 C ATOM 27 C ARG A 3 -1.921 5.990 6.589 1.00 63.54 C ATOM 28 O ARG A 3 -1.061 5.660 7.406 1.00 42.24 O ATOM 29 CB ARG A 3 -3.363 4.096 5.821 1.00 61.12 C ATOM 30 CG ARG A 3 -2.965 3.196 6.982 1.00 54.52 C ATOM 31 CD ARG A 3 -4.174 2.494 7.581 1.00 33.12 C ATOM 32 NE ARG A 3 -4.489 1.253 6.879 1.00 63.33 N ATOM 33 CZ ARG A 3 -3.832 0.114 7.067 1.00 14.35 C ATOM 34 NH1 ARG A 3 -2.829 0.059 7.932 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -4.179 -0.974 6.390 1.00 23.34 N ATOM 0 H ARG A 3 -0.407 4.159 5.664 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.639 5.708 4.596 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -4.261 4.651 6.093 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.620 3.476 4.962 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -2.245 2.454 6.638 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -2.469 3.789 7.750 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -3.984 2.278 8.632 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.036 3.160 7.544 1.00 33.12 H new ATOM 0 HE ARG A 3 -5.256 1.261 6.207 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -2.560 0.892 8.455 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -2.326 -0.817 8.075 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -4.951 -0.936 5.724 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -3.674 -1.848 6.535 1.00 23.34 H new ATOM 49 N ARG A 4 -2.594 7.134 6.670 1.00 64.20 N ATOM 50 CA ARG A 4 -2.354 8.087 7.746 1.00 14.45 C ATOM 51 C ARG A 4 -3.554 8.161 8.686 1.00 10.42 C ATOM 52 O ARG A 4 -4.697 8.279 8.243 1.00 74.52 O ATOM 53 CB ARG A 4 -2.057 9.474 7.171 1.00 44.44 C ATOM 54 CG ARG A 4 -1.799 10.531 8.233 1.00 63.42 C ATOM 55 CD ARG A 4 -1.227 11.801 7.625 1.00 25.53 C ATOM 56 NE ARG A 4 0.229 11.747 7.510 1.00 52.05 N ATOM 57 CZ ARG A 4 0.971 12.760 7.082 1.00 43.33 C ATOM 58 NH1 ARG A 4 0.399 13.903 6.728 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 2.290 12.632 7.006 1.00 70.54 N ATOM 0 H ARG A 4 -3.310 7.423 6.003 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.490 7.744 8.315 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.188 9.408 6.517 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.898 9.790 6.553 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.729 10.762 8.752 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -1.107 10.139 8.978 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -1.663 11.958 6.638 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -1.510 12.656 8.239 1.00 25.53 H new ATOM 0 HE ARG A 4 0.701 10.882 7.774 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.614 14.005 6.784 1.00 44.22 H new ATOM 0 HH12 ARG A 4 0.972 14.680 6.399 1.00 44.22 H new ATOM 0 HH21 ARG A 4 2.734 11.754 7.277 1.00 70.54 H new ATOM 0 HH22 ARG A 4 2.860 13.411 6.677 1.00 70.54 H new ATOM 73 N LEU A 5 -3.287 8.089 9.985 1.00 52.22 N ATOM 74 CA LEU A 5 -4.344 8.147 10.989 1.00 0.13 C ATOM 75 C LEU A 5 -4.076 9.256 11.998 1.00 14.10 C ATOM 76 O LEU A 5 -3.015 9.301 12.623 1.00 75.35 O ATOM 77 CB LEU A 5 -4.465 6.804 11.710 1.00 33.21 C ATOM 78 CG LEU A 5 -4.557 5.566 10.814 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.943 4.359 11.505 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.005 5.289 10.437 1.00 15.03 C ATOM 0 H LEU A 5 -2.347 7.990 10.368 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.283 8.364 10.479 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.604 6.689 12.368 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.350 6.834 12.346 1.00 33.21 H new ATOM 0 HG LEU A 5 -3.995 5.759 9.900 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.018 3.489 10.853 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.894 4.559 11.724 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.476 4.162 12.435 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.053 4.406 9.800 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.590 5.117 11.341 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.411 6.146 9.900 1.00 15.03 H new ATOM 92 N CYS A 6 -5.045 10.153 12.158 1.00 0.12 N ATOM 93 CA CYS A 6 -4.916 11.262 13.094 1.00 40.12 C ATOM 94 C CYS A 6 -6.012 11.210 14.154 1.00 2.11 C ATOM 95 O CYS A 6 -7.198 11.118 13.833 1.00 22.33 O ATOM 96 CB CYS A 6 -4.977 12.596 12.348 1.00 44.20 C ATOM 97 SG CYS A 6 -3.453 13.010 11.439 1.00 25.04 S ATOM 0 H CYS A 6 -5.929 10.132 11.650 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.950 11.174 13.591 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.810 12.570 11.646 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.188 13.391 13.063 1.00 44.20 H new ATOM 102 N TYR A 7 -5.607 11.270 15.418 1.00 34.44 N ATOM 103 CA TYR A 7 -6.554 11.228 16.526 1.00 74.23 C ATOM 104 C TYR A 7 -5.893 11.678 17.825 1.00 10.40 C ATOM 105 O TYR A 7 -4.754 11.311 18.117 1.00 14.21 O ATOM 106 CB TYR A 7 -7.116 9.816 16.691 1.00 71.33 C ATOM 107 CG TYR A 7 -8.531 9.784 17.222 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.807 9.292 18.492 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.592 10.248 16.456 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.098 9.262 18.982 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.888 10.222 16.938 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.135 9.728 18.202 1.00 34.25 C ATOM 113 OH TYR A 7 -12.422 9.701 18.687 1.00 63.33 O ATOM 0 H TYR A 7 -4.630 11.348 15.701 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.371 11.913 16.298 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.087 9.308 15.727 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.471 9.254 17.367 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.998 8.927 19.107 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.402 10.636 15.466 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.294 8.875 19.971 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.702 10.586 16.328 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.033 10.066 18.013 1.00 63.33 H new ATOM 123 N LYS A 8 -6.616 12.476 18.604 1.00 0.00 N ATOM 124 CA LYS A 8 -6.103 12.976 19.874 1.00 65.42 C ATOM 125 C LYS A 8 -4.735 13.626 19.689 1.00 44.30 C ATOM 126 O LYS A 8 -3.838 13.449 20.513 1.00 25.31 O ATOM 127 CB LYS A 8 -6.006 11.838 20.891 1.00 4.21 C ATOM 128 CG LYS A 8 -7.355 11.288 21.320 1.00 21.33 C ATOM 129 CD LYS A 8 -7.242 10.461 22.590 1.00 11.55 C ATOM 130 CE LYS A 8 -6.693 9.071 22.303 1.00 70.03 C ATOM 131 NZ LYS A 8 -7.655 8.245 21.524 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.560 12.790 18.378 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.796 13.730 20.247 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.413 11.030 20.463 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.472 12.194 21.772 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -8.050 12.112 21.482 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.769 10.674 20.521 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.591 10.971 23.301 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -8.222 10.377 23.059 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -5.758 9.157 21.750 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -6.463 8.570 23.243 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -7.929 7.412 22.083 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -8.501 8.810 21.306 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -7.208 7.935 20.638 1.00 42.32 H new ATOM 145 N GLN A 9 -4.584 14.381 18.606 1.00 1.34 N ATOM 146 CA GLN A 9 -3.326 15.058 18.316 1.00 74.15 C ATOM 147 C GLN A 9 -2.205 14.049 18.088 1.00 71.13 C ATOM 148 O GLN A 9 -1.054 14.294 18.451 1.00 45.23 O ATOM 149 CB GLN A 9 -2.954 16.001 19.462 1.00 4.24 C ATOM 150 CG GLN A 9 -4.104 16.884 19.919 1.00 52.22 C ATOM 151 CD GLN A 9 -4.563 17.849 18.845 1.00 65.21 C ATOM 152 OE1 GLN A 9 -5.743 17.889 18.494 1.00 34.42 O ATOM 153 NE2 GLN A 9 -3.633 18.634 18.317 1.00 34.10 N ATOM 0 H GLN A 9 -5.317 14.539 17.915 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.457 15.640 17.404 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.602 15.411 20.308 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.124 16.633 19.147 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.942 16.255 20.219 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -3.796 17.447 20.800 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -2.667 18.567 18.638 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -3.884 19.304 17.590 1.00 34.10 H new ATOM 162 N ARG A 10 -2.549 12.916 17.486 1.00 51.23 N ATOM 163 CA ARG A 10 -1.573 11.869 17.210 1.00 62.31 C ATOM 164 C ARG A 10 -1.648 11.423 15.752 1.00 14.43 C ATOM 165 O ARG A 10 -2.549 10.676 15.367 1.00 54.53 O ATOM 166 CB ARG A 10 -1.802 10.671 18.134 1.00 3.32 C ATOM 167 CG ARG A 10 -0.649 9.682 18.148 1.00 61.12 C ATOM 168 CD ARG A 10 -1.004 8.422 18.922 1.00 50.21 C ATOM 169 NE ARG A 10 -0.273 7.256 18.433 1.00 45.13 N ATOM 170 CZ ARG A 10 -0.619 6.574 17.348 1.00 71.44 C ATOM 171 NH1 ARG A 10 -1.678 6.940 16.639 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 0.097 5.523 16.968 1.00 0.44 N ATOM 0 H ARG A 10 -3.497 12.699 17.180 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.579 12.277 17.395 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.971 11.033 19.148 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.710 10.153 17.825 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.382 9.418 17.125 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.228 10.150 18.596 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -0.783 8.571 19.979 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -2.075 8.238 18.843 1.00 50.21 H new ATOM 0 HE ARG A 10 0.548 6.949 18.954 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -2.230 7.748 16.927 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -1.941 6.413 15.806 1.00 32.22 H new ATOM 0 HH21 ARG A 10 0.913 5.239 17.510 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -0.169 4.999 16.134 1.00 0.44 H new ATOM 186 N CYS A 11 -0.699 11.887 14.947 1.00 61.34 N ATOM 187 CA CYS A 11 -0.659 11.537 13.533 1.00 43.11 C ATOM 188 C CYS A 11 0.552 10.661 13.224 1.00 14.45 C ATOM 189 O CYS A 11 1.680 10.990 13.588 1.00 72.23 O ATOM 190 CB CYS A 11 -0.617 12.804 12.674 1.00 52.42 C ATOM 191 SG CYS A 11 -2.144 13.794 12.737 1.00 1.12 S ATOM 0 H CYS A 11 0.053 12.506 15.250 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.563 10.975 13.297 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.219 13.423 12.999 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.421 12.523 11.639 1.00 52.42 H new ATOM 196 N VAL A 12 0.308 9.542 12.548 1.00 32.12 N ATOM 197 CA VAL A 12 1.376 8.618 12.189 1.00 73.24 C ATOM 198 C VAL A 12 1.108 7.966 10.837 1.00 73.53 C ATOM 199 O VAL A 12 -0.043 7.795 10.433 1.00 54.13 O ATOM 200 CB VAL A 12 1.547 7.515 13.252 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.191 8.081 14.508 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.206 6.873 13.572 1.00 70.23 C ATOM 0 H VAL A 12 -0.620 9.254 12.238 1.00 32.12 H new ATOM 0 HA VAL A 12 2.294 9.204 12.132 1.00 73.24 H new ATOM 0 HB VAL A 12 2.206 6.745 12.851 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.304 7.288 15.248 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.171 8.490 14.262 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.560 8.871 14.916 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.345 6.096 14.324 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.478 7.631 13.954 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.211 6.431 12.667 1.00 70.23 H new ATOM 212 N THR A 13 2.179 7.605 10.138 1.00 51.23 N ATOM 213 CA THR A 13 2.060 6.973 8.830 1.00 73.02 C ATOM 214 C THR A 13 2.519 5.520 8.876 1.00 34.53 C ATOM 215 O THR A 13 3.714 5.239 8.970 1.00 33.25 O ATOM 216 CB THR A 13 2.883 7.724 7.765 1.00 5.24 C ATOM 217 OG1 THR A 13 3.336 8.976 8.291 1.00 65.53 O ATOM 218 CG2 THR A 13 2.055 7.966 6.512 1.00 35.32 C ATOM 0 H THR A 13 3.139 7.739 10.456 1.00 51.23 H new ATOM 0 HA THR A 13 1.005 7.010 8.558 1.00 73.02 H new ATOM 0 HB THR A 13 3.742 7.108 7.500 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.860 9.447 7.609 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.657 8.497 5.775 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.734 7.010 6.098 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.179 8.564 6.764 1.00 35.32 H new ATOM 226 N TYR A 14 1.563 4.600 8.810 1.00 14.33 N ATOM 227 CA TYR A 14 1.870 3.175 8.849 1.00 14.33 C ATOM 228 C TYR A 14 1.687 2.543 7.472 1.00 72.55 C ATOM 229 O TYR A 14 0.652 2.718 6.828 1.00 14.40 O ATOM 230 CB TYR A 14 0.980 2.467 9.870 1.00 14.24 C ATOM 231 CG TYR A 14 1.574 2.413 11.258 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.794 1.788 11.489 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.919 2.987 12.340 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.342 1.735 12.756 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.460 2.941 13.610 1.00 30.23 C ATOM 236 CZ TYR A 14 2.671 2.313 13.813 1.00 53.44 C ATOM 237 OH TYR A 14 3.215 2.263 15.076 1.00 2.04 O ATOM 0 H TYR A 14 0.569 4.815 8.729 1.00 14.33 H new ATOM 0 HA TYR A 14 2.912 3.061 9.147 1.00 14.33 H new ATOM 0 HB2 TYR A 14 0.018 2.977 9.916 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.786 1.451 9.527 1.00 14.24 H new ATOM 0 HD1 TYR A 14 3.323 1.336 10.663 1.00 30.54 H new ATOM 0 HD2 TYR A 14 -0.030 3.478 12.185 1.00 13.14 H new ATOM 0 HE1 TYR A 14 4.290 1.244 12.918 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.938 3.394 14.439 1.00 30.23 H new ATOM 0 HH TYR A 14 2.619 2.717 15.707 1.00 2.04 H new