USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 56 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 1 CYS N :NH3+ 179:sc= 0.852 (180deg=0.852) USER MOD Single : A 2 THR OG1 : rot -50:sc= 1.09 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -0.126 K(o=-0.13,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.399 -2.153 0.732 1.00 42.11 N ATOM 2 CA CYS A 1 2.603 -1.522 0.205 1.00 42.11 C ATOM 3 C CYS A 1 3.541 -2.562 -0.401 1.00 33.34 C ATOM 4 O CYS A 1 3.653 -3.682 0.102 1.00 64.14 O ATOM 5 CB CYS A 1 3.325 -0.750 1.310 1.00 4.20 C ATOM 6 SG CYS A 1 2.425 0.719 1.901 1.00 31.02 S ATOM 0 H1 CYS A 1 0.784 -1.429 1.154 1.00 42.11 H new ATOM 0 H2 CYS A 1 0.892 -2.631 -0.040 1.00 42.11 H new ATOM 0 H3 CYS A 1 1.662 -2.850 1.458 1.00 42.11 H new ATOM 0 HA CYS A 1 2.305 -0.826 -0.579 1.00 42.11 H new ATOM 0 HB2 CYS A 1 3.499 -1.420 2.152 1.00 4.20 H new ATOM 0 HB3 CYS A 1 4.303 -0.440 0.942 1.00 4.20 H new ATOM 10 N THR A 2 4.215 -2.186 -1.482 1.00 51.40 N ATOM 11 CA THR A 2 5.141 -3.085 -2.157 1.00 75.54 C ATOM 12 C THR A 2 6.094 -2.314 -3.064 1.00 64.24 C ATOM 13 O THR A 2 6.569 -2.838 -4.071 1.00 53.31 O ATOM 14 CB THR A 2 4.394 -4.138 -2.997 1.00 53.53 C ATOM 15 OG1 THR A 2 5.325 -5.060 -3.571 1.00 23.51 O ATOM 16 CG2 THR A 2 3.584 -3.474 -4.101 1.00 20.45 C ATOM 0 H THR A 2 4.137 -1.263 -1.909 1.00 51.40 H new ATOM 0 HA THR A 2 5.712 -3.591 -1.378 1.00 75.54 H new ATOM 0 HB THR A 2 3.711 -4.676 -2.339 1.00 53.53 H new ATOM 0 HG1 THR A 2 6.045 -4.565 -4.015 1.00 23.51 H new ATOM 0 HG21 THR A 2 3.065 -4.237 -4.681 1.00 20.45 H new ATOM 0 HG22 THR A 2 2.854 -2.796 -3.659 1.00 20.45 H new ATOM 0 HG23 THR A 2 4.252 -2.913 -4.755 1.00 20.45 H new ATOM 24 N ALA A 3 6.371 -1.066 -2.698 1.00 62.41 N ATOM 25 CA ALA A 3 7.271 -0.224 -3.476 1.00 0.13 C ATOM 26 C ALA A 3 8.269 0.494 -2.574 1.00 64.01 C ATOM 27 O ALA A 3 7.918 0.959 -1.489 1.00 54.44 O ATOM 28 CB ALA A 3 6.475 0.784 -4.292 1.00 41.33 C ATOM 0 H ALA A 3 5.985 -0.616 -1.868 1.00 62.41 H new ATOM 0 HA ALA A 3 7.832 -0.865 -4.156 1.00 0.13 H new ATOM 0 HB1 ALA A 3 7.159 1.407 -4.869 1.00 41.33 H new ATOM 0 HB2 ALA A 3 5.806 0.255 -4.971 1.00 41.33 H new ATOM 0 HB3 ALA A 3 5.889 1.413 -3.622 1.00 41.33 H new ATOM 34 N SER A 4 9.515 0.580 -3.029 1.00 22.14 N ATOM 35 CA SER A 4 10.565 1.238 -2.260 1.00 24.31 C ATOM 36 C SER A 4 10.116 2.621 -1.799 1.00 72.40 C ATOM 37 O SER A 4 9.255 3.244 -2.419 1.00 51.04 O ATOM 38 CB SER A 4 11.841 1.356 -3.098 1.00 5.21 C ATOM 39 OG SER A 4 12.995 1.162 -2.298 1.00 65.14 O ATOM 0 H SER A 4 9.822 0.203 -3.926 1.00 22.14 H new ATOM 0 HA SER A 4 10.771 0.630 -1.379 1.00 24.31 H new ATOM 0 HB2 SER A 4 11.823 0.619 -3.901 1.00 5.21 H new ATOM 0 HB3 SER A 4 11.882 2.338 -3.569 1.00 5.21 H new ATOM 0 HG SER A 4 13.797 1.240 -2.856 1.00 65.14 H new ATOM 44 N ILE A 5 10.707 3.093 -0.706 1.00 23.53 N ATOM 45 CA ILE A 5 10.368 4.403 -0.161 1.00 64.31 C ATOM 46 C ILE A 5 10.386 5.471 -1.249 1.00 51.30 C ATOM 47 O ILE A 5 11.323 5.572 -2.041 1.00 33.41 O ATOM 48 CB ILE A 5 11.339 4.813 0.961 1.00 63.31 C ATOM 49 CG1 ILE A 5 11.474 3.685 1.986 1.00 21.21 C ATOM 50 CG2 ILE A 5 10.863 6.092 1.632 1.00 3.44 C ATOM 51 CD1 ILE A 5 10.147 3.175 2.501 1.00 34.33 C ATOM 0 H ILE A 5 11.422 2.589 -0.181 1.00 23.53 H new ATOM 0 HA ILE A 5 9.362 4.324 0.251 1.00 64.31 H new ATOM 0 HB ILE A 5 12.320 4.999 0.523 1.00 63.31 H new ATOM 0 HG12 ILE A 5 12.021 2.858 1.534 1.00 21.21 H new ATOM 0 HG13 ILE A 5 12.069 4.039 2.828 1.00 21.21 H new ATOM 0 HG21 ILE A 5 11.560 6.369 2.423 1.00 3.44 H new ATOM 0 HG22 ILE A 5 10.814 6.893 0.895 1.00 3.44 H new ATOM 0 HG23 ILE A 5 9.873 5.932 2.060 1.00 3.44 H new ATOM 0 HD11 ILE A 5 10.319 2.377 3.223 1.00 34.33 H new ATOM 0 HD12 ILE A 5 9.606 3.990 2.983 1.00 34.33 H new ATOM 0 HD13 ILE A 5 9.557 2.790 1.669 1.00 34.33 H new ATOM 62 N PRO A 6 9.325 6.291 -1.288 1.00 72.01 N ATOM 63 CA PRO A 6 8.204 6.182 -0.352 1.00 43.21 C ATOM 64 C PRO A 6 7.367 4.930 -0.592 1.00 12.45 C ATOM 65 O PRO A 6 7.307 4.398 -1.701 1.00 43.20 O ATOM 66 CB PRO A 6 7.379 7.439 -0.636 1.00 44.21 C ATOM 67 CG PRO A 6 7.706 7.796 -2.045 1.00 23.31 C ATOM 68 CD PRO A 6 9.140 7.389 -2.252 1.00 55.25 C ATOM 0 HA PRO A 6 8.543 6.103 0.681 1.00 43.21 H new ATOM 0 HB2 PRO A 6 6.313 7.249 -0.513 1.00 44.21 H new ATOM 0 HB3 PRO A 6 7.640 8.247 0.048 1.00 44.21 H new ATOM 0 HG2 PRO A 6 7.048 7.277 -2.742 1.00 23.31 H new ATOM 0 HG3 PRO A 6 7.574 8.864 -2.218 1.00 23.31 H new ATOM 0 HD2 PRO A 6 9.321 7.060 -3.275 1.00 55.25 H new ATOM 0 HD3 PRO A 6 9.824 8.215 -2.057 1.00 55.25 H new ATOM 73 N PRO A 7 6.704 4.446 0.469 1.00 65.35 N ATOM 74 CA PRO A 7 5.859 3.251 0.397 1.00 63.11 C ATOM 75 C PRO A 7 4.588 3.489 -0.411 1.00 21.23 C ATOM 76 O PRO A 7 3.828 4.417 -0.131 1.00 71.12 O ATOM 77 CB PRO A 7 5.517 2.970 1.862 1.00 12.22 C ATOM 78 CG PRO A 7 5.634 4.293 2.539 1.00 23.34 C ATOM 79 CD PRO A 7 6.731 5.029 1.821 1.00 50.12 C ATOM 0 HA PRO A 7 6.363 2.424 -0.103 1.00 63.11 H new ATOM 0 HB2 PRO A 7 4.511 2.561 1.962 1.00 12.22 H new ATOM 0 HB3 PRO A 7 6.202 2.241 2.296 1.00 12.22 H new ATOM 0 HG2 PRO A 7 4.695 4.843 2.485 1.00 23.34 H new ATOM 0 HG3 PRO A 7 5.872 4.171 3.596 1.00 23.34 H new ATOM 0 HD2 PRO A 7 6.547 6.103 1.799 1.00 50.12 H new ATOM 0 HD3 PRO A 7 7.697 4.881 2.303 1.00 50.12 H new ATOM 84 N ILE A 8 4.364 2.646 -1.413 1.00 2.23 N ATOM 85 CA ILE A 8 3.182 2.764 -2.260 1.00 44.23 C ATOM 86 C ILE A 8 2.224 1.602 -2.031 1.00 33.44 C ATOM 87 O ILE A 8 2.523 0.458 -2.373 1.00 64.23 O ATOM 88 CB ILE A 8 3.564 2.816 -3.752 1.00 12.42 C ATOM 89 CG1 ILE A 8 4.499 3.996 -4.021 1.00 32.13 C ATOM 90 CG2 ILE A 8 2.314 2.915 -4.613 1.00 41.35 C ATOM 91 CD1 ILE A 8 4.924 4.111 -5.469 1.00 25.22 C ATOM 0 H ILE A 8 4.984 1.874 -1.659 1.00 2.23 H new ATOM 0 HA ILE A 8 2.688 3.696 -1.987 1.00 44.23 H new ATOM 0 HB ILE A 8 4.089 1.897 -4.011 1.00 12.42 H new ATOM 0 HG12 ILE A 8 4.002 4.919 -3.722 1.00 32.13 H new ATOM 0 HG13 ILE A 8 5.387 3.896 -3.397 1.00 32.13 H new ATOM 0 HG21 ILE A 8 2.598 2.951 -5.665 1.00 41.35 H new ATOM 0 HG22 ILE A 8 1.682 2.045 -4.438 1.00 41.35 H new ATOM 0 HG23 ILE A 8 1.765 3.820 -4.355 1.00 41.35 H new ATOM 0 HD11 ILE A 8 5.586 4.969 -5.587 1.00 25.22 H new ATOM 0 HD12 ILE A 8 5.450 3.204 -5.767 1.00 25.22 H new ATOM 0 HD13 ILE A 8 4.043 4.243 -6.097 1.00 25.22 H new ATOM 102 N CYS A 9 1.066 1.902 -1.451 1.00 62.20 N ATOM 103 CA CYS A 9 0.061 0.883 -1.177 1.00 40.31 C ATOM 104 C CYS A 9 -0.995 0.850 -2.279 1.00 43.51 C ATOM 105 O CYS A 9 -1.573 1.879 -2.631 1.00 40.34 O ATOM 106 CB CYS A 9 -0.607 1.144 0.175 1.00 61.54 C ATOM 107 SG CYS A 9 0.472 0.830 1.608 1.00 44.11 S ATOM 0 H CYS A 9 0.801 2.844 -1.162 1.00 62.20 H new ATOM 0 HA CYS A 9 0.561 -0.085 -1.147 1.00 40.31 H new ATOM 0 HB2 CYS A 9 -0.945 2.180 0.208 1.00 61.54 H new ATOM 0 HB3 CYS A 9 -1.495 0.517 0.257 1.00 61.54 H new ATOM 111 N HIS A 10 -1.243 -0.339 -2.820 1.00 61.01 N ATOM 112 CA HIS A 10 -2.229 -0.506 -3.881 1.00 13.04 C ATOM 113 C HIS A 10 -3.500 -1.160 -3.344 1.00 64.24 C ATOM 114 O HIS A 10 -4.207 -1.856 -4.071 1.00 50.41 O ATOM 115 CB HIS A 10 -1.649 -1.349 -5.017 1.00 72.50 C ATOM 116 CG HIS A 10 -1.308 -2.750 -4.609 1.00 24.15 C ATOM 117 ND1 HIS A 10 -2.206 -3.793 -4.673 1.00 33.15 N ATOM 118 CD2 HIS A 10 -0.156 -3.277 -4.130 1.00 70.25 C ATOM 119 CE1 HIS A 10 -1.623 -4.900 -4.251 1.00 1.45 C ATOM 120 NE2 HIS A 10 -0.378 -4.615 -3.917 1.00 5.35 N ATOM 0 H HIS A 10 -0.774 -1.201 -2.541 1.00 61.01 H new ATOM 0 HA HIS A 10 -2.484 0.482 -4.265 1.00 13.04 H new ATOM 0 HB2 HIS A 10 -2.367 -1.382 -5.837 1.00 72.50 H new ATOM 0 HB3 HIS A 10 -0.752 -0.862 -5.399 1.00 72.50 H new ATOM 0 HD1 HIS A 10 -3.171 -3.721 -4.996 1.00 33.15 H new ATOM 0 HD2 HIS A 10 0.766 -2.744 -3.949 1.00 70.25 H new ATOM 0 HE1 HIS A 10 -2.086 -5.874 -4.189 1.00 1.45 H new