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+ -114:sc= 0.0981 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.232 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -0.0847 K(o=-0.085,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.107 -3.135 0.561 1.00 74.13 N ATOM 2 CA CYS A 1 1.977 -1.978 0.388 1.00 2.41 C ATOM 3 C CYS A 1 3.410 -2.412 0.091 1.00 3.52 C ATOM 4 O CYS A 1 3.775 -3.570 0.297 1.00 40.43 O ATOM 5 CB CYS A 1 1.947 -1.100 1.641 1.00 25.32 C ATOM 6 SG CYS A 1 0.355 -0.259 1.923 1.00 13.51 S ATOM 0 H1 CYS A 1 0.410 -3.163 -0.210 1.00 74.13 H new ATOM 0 H2 CYS A 1 1.678 -4.004 0.544 1.00 74.13 H new ATOM 0 H3 CYS A 1 0.612 -3.064 1.473 1.00 74.13 H new ATOM 0 HA CYS A 1 1.609 -1.402 -0.461 1.00 2.41 H new ATOM 0 HB2 CYS A 1 2.179 -1.717 2.509 1.00 25.32 H new ATOM 0 HB3 CYS A 1 2.734 -0.349 1.564 1.00 25.32 H new ATOM 10 N THR A 2 4.218 -1.473 -0.392 1.00 13.23 N ATOM 11 CA THR A 2 5.610 -1.757 -0.718 1.00 13.11 C ATOM 12 C THR A 2 6.458 -1.867 0.543 1.00 43.23 C ATOM 13 O THR A 2 5.935 -1.864 1.657 1.00 2.21 O ATOM 14 CB THR A 2 6.205 -0.672 -1.632 1.00 40.12 C ATOM 15 OG1 THR A 2 7.414 -1.148 -2.237 1.00 31.23 O ATOM 16 CG2 THR A 2 6.493 0.599 -0.847 1.00 51.44 C ATOM 0 H THR A 2 3.932 -0.509 -0.566 1.00 13.23 H new ATOM 0 HA THR A 2 5.623 -2.711 -1.245 1.00 13.11 H new ATOM 0 HB THR A 2 5.475 -0.444 -2.409 1.00 40.12 H new ATOM 0 HG1 THR A 2 7.785 -0.452 -2.818 1.00 31.23 H new ATOM 0 HG21 THR A 2 6.913 1.352 -1.514 1.00 51.44 H new ATOM 0 HG22 THR A 2 5.567 0.976 -0.412 1.00 51.44 H new ATOM 0 HG23 THR A 2 7.205 0.382 -0.051 1.00 51.44 H new ATOM 24 N ALA A 3 7.771 -1.960 0.361 1.00 72.43 N ATOM 25 CA ALA A 3 8.692 -2.066 1.486 1.00 3.12 C ATOM 26 C ALA A 3 9.811 -1.037 1.376 1.00 65.11 C ATOM 27 O ALA A 3 10.636 -0.904 2.282 1.00 52.11 O ATOM 28 CB ALA A 3 9.270 -3.471 1.563 1.00 64.14 C ATOM 0 H ALA A 3 8.221 -1.964 -0.554 1.00 72.43 H new ATOM 0 HA ALA A 3 8.136 -1.863 2.401 1.00 3.12 H new ATOM 0 HB1 ALA A 3 9.956 -3.536 2.407 1.00 64.14 H new ATOM 0 HB2 ALA A 3 8.462 -4.190 1.696 1.00 64.14 H new ATOM 0 HB3 ALA A 3 9.807 -3.695 0.641 1.00 64.14 H new ATOM 34 N SER A 4 9.837 -0.310 0.264 1.00 13.43 N ATOM 35 CA SER A 4 10.858 0.704 0.035 1.00 44.25 C ATOM 36 C SER A 4 10.234 2.094 -0.049 1.00 3.25 C ATOM 37 O SER A 4 9.015 2.234 -0.149 1.00 51.21 O ATOM 38 CB SER A 4 11.629 0.402 -1.250 1.00 74.42 C ATOM 39 OG SER A 4 10.893 0.801 -2.394 1.00 10.12 O ATOM 0 H SER A 4 9.161 -0.405 -0.494 1.00 13.43 H new ATOM 0 HA SER A 4 11.549 0.684 0.878 1.00 44.25 H new ATOM 0 HB2 SER A 4 12.588 0.920 -1.232 1.00 74.42 H new ATOM 0 HB3 SER A 4 11.844 -0.665 -1.306 1.00 74.42 H new ATOM 0 HG SER A 4 11.409 0.598 -3.202 1.00 10.12 H new ATOM 44 N ILE A 5 11.079 3.119 -0.006 1.00 52.51 N ATOM 45 CA ILE A 5 10.611 4.497 -0.078 1.00 65.15 C ATOM 46 C ILE A 5 10.736 5.048 -1.494 1.00 32.42 C ATOM 47 O ILE A 5 11.668 4.726 -2.232 1.00 31.40 O ATOM 48 CB ILE A 5 11.395 5.408 0.886 1.00 52.53 C ATOM 49 CG1 ILE A 5 10.541 5.748 2.109 1.00 52.53 C ATOM 50 CG2 ILE A 5 11.837 6.679 0.172 1.00 73.20 C ATOM 51 CD1 ILE A 5 10.083 4.532 2.882 1.00 0.22 C ATOM 0 H ILE A 5 12.091 3.021 0.078 1.00 52.51 H new ATOM 0 HA ILE A 5 9.561 4.489 0.214 1.00 65.15 H new ATOM 0 HB ILE A 5 12.284 4.875 1.224 1.00 52.53 H new ATOM 0 HG12 ILE A 5 11.113 6.396 2.773 1.00 52.53 H new ATOM 0 HG13 ILE A 5 9.667 6.314 1.786 1.00 52.53 H new ATOM 0 HG21 ILE A 5 12.390 7.313 0.866 1.00 73.20 H new ATOM 0 HG22 ILE A 5 12.477 6.419 -0.671 1.00 73.20 H new ATOM 0 HG23 ILE A 5 10.961 7.216 -0.191 1.00 73.20 H new ATOM 0 HD11 ILE A 5 9.483 4.848 3.735 1.00 0.22 H new ATOM 0 HD12 ILE A 5 9.484 3.893 2.233 1.00 0.22 H new ATOM 0 HD13 ILE A 5 10.952 3.977 3.235 1.00 0.22 H new ATOM 62 N PRO A 6 9.776 5.900 -1.885 1.00 75.33 N ATOM 63 CA PRO A 6 8.663 6.290 -1.016 1.00 34.11 C ATOM 64 C PRO A 6 7.685 5.144 -0.778 1.00 25.03 C ATOM 65 O PRO A 6 7.745 4.100 -1.426 1.00 31.41 O ATOM 66 CB PRO A 6 7.983 7.418 -1.796 1.00 4.24 C ATOM 67 CG PRO A 6 8.331 7.158 -3.220 1.00 61.22 C ATOM 68 CD PRO A 6 9.705 6.547 -3.207 1.00 4.35 C ATOM 0 HA PRO A 6 9.004 6.584 -0.024 1.00 34.11 H new ATOM 0 HB2 PRO A 6 6.904 7.409 -1.644 1.00 4.24 H new ATOM 0 HB3 PRO A 6 8.342 8.395 -1.473 1.00 4.24 H new ATOM 0 HG2 PRO A 6 7.609 6.484 -3.681 1.00 61.22 H new ATOM 0 HG3 PRO A 6 8.320 8.081 -3.799 1.00 61.22 H new ATOM 0 HD2 PRO A 6 9.832 5.826 -4.015 1.00 4.35 H new ATOM 0 HD3 PRO A 6 10.482 7.302 -3.328 1.00 4.35 H new ATOM 73 N PRO A 7 6.761 5.342 0.175 1.00 31.11 N ATOM 74 CA PRO A 7 5.752 4.337 0.520 1.00 0.03 C ATOM 75 C PRO A 7 4.716 4.151 -0.584 1.00 52.11 C ATOM 76 O PRO A 7 4.327 5.112 -1.250 1.00 3.14 O ATOM 77 CB PRO A 7 5.096 4.911 1.778 1.00 14.12 C ATOM 78 CG PRO A 7 5.307 6.382 1.679 1.00 75.13 C ATOM 79 CD PRO A 7 6.631 6.563 0.987 1.00 40.43 C ATOM 0 HA PRO A 7 6.192 3.350 0.664 1.00 0.03 H new ATOM 0 HB2 PRO A 7 4.035 4.665 1.818 1.00 14.12 H new ATOM 0 HB3 PRO A 7 5.551 4.506 2.682 1.00 14.12 H new ATOM 0 HG2 PRO A 7 4.503 6.855 1.114 1.00 75.13 H new ATOM 0 HG3 PRO A 7 5.316 6.843 2.667 1.00 75.13 H new ATOM 0 HD2 PRO A 7 6.642 7.460 0.368 1.00 40.43 H new ATOM 0 HD3 PRO A 7 7.448 6.659 1.702 1.00 40.43 H new ATOM 84 N ILE A 8 4.274 2.914 -0.773 1.00 23.53 N ATOM 85 CA ILE A 8 3.282 2.604 -1.796 1.00 65.41 C ATOM 86 C ILE A 8 2.217 1.655 -1.259 1.00 3.32 C ATOM 87 O ILE A 8 2.524 0.691 -0.558 1.00 53.42 O ATOM 88 CB ILE A 8 3.935 1.973 -3.040 1.00 74.02 C ATOM 89 CG1 ILE A 8 4.384 3.063 -4.016 1.00 25.02 C ATOM 90 CG2 ILE A 8 2.967 1.015 -3.718 1.00 10.15 C ATOM 91 CD1 ILE A 8 5.650 2.716 -4.768 1.00 23.22 C ATOM 0 H ILE A 8 4.587 2.108 -0.231 1.00 23.53 H new ATOM 0 HA ILE A 8 2.815 3.547 -2.079 1.00 65.41 H new ATOM 0 HB ILE A 8 4.813 1.409 -2.724 1.00 74.02 H new ATOM 0 HG12 ILE A 8 3.584 3.249 -4.733 1.00 25.02 H new ATOM 0 HG13 ILE A 8 4.541 3.991 -3.465 1.00 25.02 H new ATOM 0 HG21 ILE A 8 3.443 0.577 -4.595 1.00 10.15 H new ATOM 0 HG22 ILE A 8 2.691 0.223 -3.022 1.00 10.15 H new ATOM 0 HG23 ILE A 8 2.072 1.557 -4.023 1.00 10.15 H new ATOM 0 HD11 ILE A 8 5.909 3.533 -5.441 1.00 23.22 H new ATOM 0 HD12 ILE A 8 6.463 2.559 -4.059 1.00 23.22 H new ATOM 0 HD13 ILE A 8 5.492 1.806 -5.346 1.00 23.22 H new ATOM 102 N CYS A 9 0.961 1.936 -1.593 1.00 35.31 N ATOM 103 CA CYS A 9 -0.153 1.108 -1.146 1.00 31.44 C ATOM 104 C CYS A 9 -1.198 0.960 -2.248 1.00 54.04 C ATOM 105 O CYS A 9 -1.904 1.912 -2.580 1.00 53.53 O ATOM 106 CB CYS A 9 -0.796 1.712 0.104 1.00 44.22 C ATOM 107 SG CYS A 9 0.326 1.827 1.535 1.00 4.31 S ATOM 0 H CYS A 9 0.690 2.731 -2.172 1.00 35.31 H new ATOM 0 HA CYS A 9 0.237 0.119 -0.904 1.00 31.44 H new ATOM 0 HB2 CYS A 9 -1.165 2.709 -0.136 1.00 44.22 H new ATOM 0 HB3 CYS A 9 -1.661 1.110 0.382 1.00 44.22 H new ATOM 111 N HIS A 10 -1.288 -0.240 -2.813 1.00 13.12 N ATOM 112 CA HIS A 10 -2.248 -0.513 -3.878 1.00 63.30 C ATOM 113 C HIS A 10 -3.488 -1.211 -3.326 1.00 50.24 C ATOM 114 O HIS A 10 -4.150 -1.971 -4.032 1.00 15.42 O ATOM 115 CB HIS A 10 -1.604 -1.375 -4.964 1.00 54.11 C ATOM 116 CG HIS A 10 -1.149 -2.715 -4.473 1.00 22.34 C ATOM 117 ND1 HIS A 10 -2.014 -3.764 -4.239 1.00 42.24 N ATOM 118 CD2 HIS A 10 0.089 -3.176 -4.175 1.00 32.01 C ATOM 119 CE1 HIS A 10 -1.328 -4.811 -3.816 1.00 45.25 C ATOM 120 NE2 HIS A 10 -0.050 -4.480 -3.768 1.00 70.32 N ATOM 0 H HIS A 10 -0.709 -1.038 -2.552 1.00 13.12 H new ATOM 0 HA HIS A 10 -2.552 0.439 -4.313 1.00 63.30 H new ATOM 0 HB2 HIS A 10 -2.319 -1.518 -5.775 1.00 54.11 H new ATOM 0 HB3 HIS A 10 -0.750 -0.841 -5.382 1.00 54.11 H new ATOM 0 HD1 HIS A 10 -3.025 -3.736 -4.372 1.00 42.24 H new ATOM 0 HD2 HIS A 10 1.013 -2.621 -4.245 1.00 32.01 H new ATOM 0 HE1 HIS A 10 -1.742 -5.774 -3.554 1.00 45.25 H new