USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 82 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 Set 1.1: A 3 THR OG1 : rot -176:sc= 1.01 USER MOD Set 1.2: A 5 SER OG : rot -82:sc= 1.06 USER MOD Single : A 1 SER N :NH3+ 145:sc= 0.0446 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.02 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.155 -7.891 1.247 1.00 0.00 N ATOM 2 CA SER A 1 -2.025 -6.701 1.051 1.00 0.00 C ATOM 3 C SER A 1 -1.513 -5.506 1.849 1.00 0.00 C ATOM 4 O SER A 1 -1.063 -5.653 2.986 1.00 0.00 O ATOM 5 CB SER A 1 -3.446 -7.059 1.490 1.00 0.00 C ATOM 6 OG SER A 1 -3.907 -8.223 0.825 1.00 0.00 O ATOM 0 H1 SER A 1 -1.738 -8.752 1.240 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.455 -7.940 0.479 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.662 -7.814 2.160 1.00 0.00 H new ATOM 0 HA SER A 1 -2.016 -6.420 -0.002 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.467 -7.220 2.568 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.116 -6.226 1.278 1.00 0.00 H new ATOM 0 HG SER A 1 -4.817 -8.432 1.124 1.00 0.00 H new ATOM 14 N CYS A 2 -1.585 -4.324 1.248 1.00 0.00 N ATOM 15 CA CYS A 2 -1.129 -3.104 1.902 1.00 0.00 C ATOM 16 C CYS A 2 -2.308 -2.306 2.449 1.00 0.00 C ATOM 17 O CYS A 2 -3.403 -2.334 1.889 1.00 0.00 O ATOM 18 CB CYS A 2 -0.324 -2.245 0.925 1.00 0.00 C ATOM 19 SG CYS A 2 1.463 -2.600 0.920 1.00 0.00 S ATOM 0 H CYS A 2 -1.955 -4.185 0.308 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.488 -3.388 2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.716 -2.394 -0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.474 -1.194 1.173 1.00 0.00 H new ATOM 24 N THR A 3 -2.074 -1.593 3.546 1.00 0.00 N ATOM 25 CA THR A 3 -3.117 -0.785 4.170 1.00 0.00 C ATOM 26 C THR A 3 -3.441 0.437 3.317 1.00 0.00 C ATOM 27 O THR A 3 -2.857 0.637 2.253 1.00 0.00 O ATOM 28 CB THR A 3 -2.680 -0.346 5.568 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.709 0.682 5.490 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.094 -1.471 6.393 1.00 0.00 C ATOM 0 H THR A 3 -1.172 -1.558 4.021 1.00 0.00 H new ATOM 0 HA THR A 3 -4.016 -1.395 4.253 1.00 0.00 H new ATOM 0 HB THR A 3 -3.588 0.006 6.057 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.397 0.906 6.391 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.805 -1.091 7.373 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.838 -2.259 6.514 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.217 -1.875 5.887 1.00 0.00 H new ATOM 38 N LYS A 4 -4.377 1.252 3.794 1.00 0.00 N ATOM 39 CA LYS A 4 -4.781 2.456 3.077 1.00 0.00 C ATOM 40 C LYS A 4 -4.081 3.688 3.644 1.00 0.00 C ATOM 41 O LYS A 4 -4.669 4.767 3.723 1.00 0.00 O ATOM 42 CB LYS A 4 -6.298 2.635 3.155 1.00 0.00 C ATOM 43 CG LYS A 4 -7.078 1.513 2.489 1.00 0.00 C ATOM 44 CD LYS A 4 -7.479 0.442 3.492 1.00 0.00 C ATOM 45 CE LYS A 4 -8.434 -0.568 2.876 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.320 -1.191 3.898 1.00 0.00 N ATOM 0 H LYS A 4 -4.870 1.100 4.674 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.488 2.343 2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.594 2.701 4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.568 3.582 2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.970 1.921 2.014 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.473 1.066 1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.588 -0.071 3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.950 0.910 4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.044 -0.076 2.119 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.862 -1.345 2.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.955 -1.873 3.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.740 -1.683 4.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.885 -0.453 4.365 1.00 0.00 H new ATOM 60 N SER A 5 -2.822 3.518 4.035 1.00 0.00 N ATOM 61 CA SER A 5 -2.042 4.617 4.595 1.00 0.00 C ATOM 62 C SER A 5 -1.172 5.268 3.524 1.00 0.00 C ATOM 63 O SER A 5 -0.936 4.689 2.464 1.00 0.00 O ATOM 64 CB SER A 5 -1.166 4.114 5.743 1.00 0.00 C ATOM 65 OG SER A 5 -0.311 3.068 5.314 1.00 0.00 O ATOM 0 H SER A 5 -2.321 2.632 3.975 1.00 0.00 H new ATOM 0 HA SER A 5 -2.737 5.365 4.977 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.569 4.937 6.136 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.797 3.760 6.558 1.00 0.00 H new ATOM 0 HG SER A 5 -0.801 2.220 5.324 1.00 0.00 H new ATOM 71 N ILE A 6 -0.698 6.477 3.810 1.00 0.00 N ATOM 72 CA ILE A 6 0.146 7.211 2.874 1.00 0.00 C ATOM 73 C ILE A 6 1.452 7.658 3.546 1.00 0.00 C ATOM 74 O ILE A 6 1.430 8.547 4.397 1.00 0.00 O ATOM 75 CB ILE A 6 -0.580 8.455 2.326 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.982 8.084 1.839 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.228 9.086 1.201 1.00 0.00 C ATOM 78 CD1 ILE A 6 -1.983 7.076 0.711 1.00 0.00 C ATOM 0 H ILE A 6 -0.885 6.969 4.684 1.00 0.00 H new ATOM 0 HA ILE A 6 0.373 6.534 2.050 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.678 9.183 3.131 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.554 7.682 2.675 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.494 8.988 1.508 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.297 9.964 0.824 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.207 9.383 1.578 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.354 8.364 0.394 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.010 6.860 0.417 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.439 7.483 -0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.500 6.157 1.044 1.00 0.00 H new ATOM 90 N PRO A 7 2.616 7.060 3.189 1.00 0.00 N ATOM 91 CA PRO A 7 2.725 5.990 2.182 1.00 0.00 C ATOM 92 C PRO A 7 2.144 4.664 2.675 1.00 0.00 C ATOM 93 O PRO A 7 2.176 4.375 3.871 1.00 0.00 O ATOM 94 CB PRO A 7 4.233 5.862 1.961 1.00 0.00 C ATOM 95 CG PRO A 7 4.836 6.319 3.242 1.00 0.00 C ATOM 96 CD PRO A 7 3.931 7.402 3.762 1.00 0.00 C ATOM 0 HA PRO A 7 2.166 6.226 1.277 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.515 4.834 1.734 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.565 6.476 1.124 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.910 5.497 3.954 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.846 6.697 3.085 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.903 7.412 4.852 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.263 8.390 3.442 1.00 0.00 H new ATOM 104 N PRO A 8 1.603 3.831 1.760 1.00 0.00 N ATOM 105 CA PRO A 8 1.020 2.536 2.127 1.00 0.00 C ATOM 106 C PRO A 8 2.083 1.514 2.519 1.00 0.00 C ATOM 107 O PRO A 8 3.191 1.519 1.982 1.00 0.00 O ATOM 108 CB PRO A 8 0.300 2.096 0.852 1.00 0.00 C ATOM 109 CG PRO A 8 1.048 2.762 -0.250 1.00 0.00 C ATOM 110 CD PRO A 8 1.515 4.081 0.305 1.00 0.00 C ATOM 0 HA PRO A 8 0.366 2.614 2.995 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.315 1.012 0.742 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.746 2.401 0.862 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.893 2.153 -0.572 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.410 2.909 -1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.479 4.373 -0.111 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.813 4.883 0.077 1.00 0.00 H new ATOM 118 N GLN A 9 1.737 0.639 3.457 1.00 0.00 N ATOM 119 CA GLN A 9 2.662 -0.389 3.921 1.00 0.00 C ATOM 120 C GLN A 9 1.971 -1.748 3.993 1.00 0.00 C ATOM 121 O GLN A 9 0.786 -1.836 4.312 1.00 0.00 O ATOM 122 CB GLN A 9 3.224 -0.018 5.295 1.00 0.00 C ATOM 123 CG GLN A 9 4.511 0.789 5.228 1.00 0.00 C ATOM 124 CD GLN A 9 4.973 1.264 6.591 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.172 1.726 7.405 1.00 0.00 O ATOM 126 NE2 GLN A 9 6.270 1.153 6.849 1.00 0.00 N ATOM 0 H GLN A 9 0.824 0.621 3.911 1.00 0.00 H new ATOM 0 HA GLN A 9 3.482 -0.454 3.206 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.475 0.553 5.843 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.406 -0.931 5.862 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.294 0.181 4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.361 1.651 4.578 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.898 0.764 6.146 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.638 1.456 7.751 1.00 0.00 H new ATOM 135 N CYS A 10 2.723 -2.803 3.700 1.00 0.00 N ATOM 136 CA CYS A 10 2.183 -4.157 3.736 1.00 0.00 C ATOM 137 C CYS A 10 2.650 -4.893 4.986 1.00 0.00 C ATOM 138 O CYS A 10 3.805 -4.773 5.395 1.00 0.00 O ATOM 139 CB CYS A 10 2.602 -4.935 2.488 1.00 0.00 C ATOM 140 SG CYS A 10 1.555 -4.624 1.030 1.00 0.00 S ATOM 0 H CYS A 10 3.706 -2.747 3.435 1.00 0.00 H new ATOM 0 HA CYS A 10 1.096 -4.085 3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.633 -4.679 2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.583 -6.001 2.714 1.00 0.00 H new ATOM 145 N TYR A 11 1.745 -5.654 5.590 1.00 0.00 N ATOM 146 CA TYR A 11 2.063 -6.411 6.794 1.00 0.00 C ATOM 147 C TYR A 11 2.345 -7.872 6.462 1.00 0.00 C ATOM 148 O TYR A 11 3.214 -8.473 7.128 1.00 0.00 O ATOM 149 CB TYR A 11 0.913 -6.315 7.798 1.00 0.00 C ATOM 150 CG TYR A 11 0.998 -5.107 8.705 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.360 -3.862 8.206 1.00 0.00 C ATOM 152 CD2 TYR A 11 0.715 -5.212 10.061 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.439 -2.757 9.032 1.00 0.00 C ATOM 154 CE2 TYR A 11 0.790 -4.111 10.893 1.00 0.00 C ATOM 155 CZ TYR A 11 1.152 -2.886 10.374 1.00 0.00 C ATOM 156 OH TYR A 11 1.229 -1.789 11.200 1.00 0.00 O ATOM 157 OXT TYR A 11 1.694 -8.404 5.537 1.00 0.00 O ATOM 0 H TYR A 11 0.784 -5.763 5.265 1.00 0.00 H new ATOM 0 HA TYR A 11 2.961 -5.981 7.237 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.031 -6.284 7.254 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.900 -7.217 8.409 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.583 -3.756 7.155 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.432 -6.170 10.472 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.724 -1.797 8.628 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.566 -4.210 11.945 1.00 0.00 H new ATOM 0 HH TYR A 11 0.995 -2.051 12.115 1.00 0.00 H new TER 167 TYR A 11