USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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 -170:sc= 1.05 USER MOD Set 1.2: A 5 SER OG : rot -80:sc= -0.506 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=-0.059) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -2.223 -1.697 3.417 1.00 0.00 N ATOM 25 CA THR A 3 -3.264 -0.814 3.929 1.00 0.00 C ATOM 26 C THR A 3 -3.409 0.424 3.052 1.00 0.00 C ATOM 27 O THR A 3 -2.794 0.521 1.990 1.00 0.00 O ATOM 28 CB THR A 3 -2.949 -0.399 5.368 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.842 0.483 5.404 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.634 -1.570 6.273 1.00 0.00 C ATOM 0 HA THR A 3 -4.207 -1.360 3.913 1.00 0.00 H new ATOM 0 HB THR A 3 -3.853 0.088 5.733 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.557 0.612 6.333 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.420 -1.206 7.278 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.489 -2.245 6.306 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.765 -2.104 5.888 1.00 0.00 H new ATOM 38 N LYS A 4 -4.225 1.370 3.504 1.00 0.00 N ATOM 39 CA LYS A 4 -4.451 2.604 2.762 1.00 0.00 C ATOM 40 C LYS A 4 -3.700 3.769 3.400 1.00 0.00 C ATOM 41 O LYS A 4 -4.174 4.904 3.392 1.00 0.00 O ATOM 42 CB LYS A 4 -5.947 2.919 2.699 1.00 0.00 C ATOM 43 CG LYS A 4 -6.311 3.953 1.646 1.00 0.00 C ATOM 44 CD LYS A 4 -5.825 3.541 0.266 1.00 0.00 C ATOM 45 CE LYS A 4 -4.540 4.261 -0.112 1.00 0.00 C ATOM 46 NZ LYS A 4 -4.481 4.562 -1.569 1.00 0.00 N ATOM 0 H LYS A 4 -4.741 1.305 4.381 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.073 2.464 1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.495 1.999 2.496 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.275 3.277 3.675 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.392 4.088 1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.875 4.915 1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.659 2.464 0.244 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.596 3.760 -0.473 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.464 5.189 0.454 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.684 3.647 0.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.590 5.053 -1.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.528 3.674 -2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.284 5.169 -1.831 1.00 0.00 H new ATOM 60 N SER A 5 -2.527 3.479 3.954 1.00 0.00 N ATOM 61 CA SER A 5 -1.713 4.505 4.595 1.00 0.00 C ATOM 62 C SER A 5 -1.017 5.376 3.555 1.00 0.00 C ATOM 63 O SER A 5 -0.974 5.037 2.374 1.00 0.00 O ATOM 64 CB SER A 5 -0.675 3.861 5.517 1.00 0.00 C ATOM 65 OG SER A 5 -0.282 2.588 5.034 1.00 0.00 O ATOM 0 H SER A 5 -2.120 2.544 3.972 1.00 0.00 H new ATOM 0 HA SER A 5 -2.372 5.138 5.189 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.198 4.509 5.595 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.088 3.761 6.521 1.00 0.00 H new ATOM 0 HG SER A 5 -0.955 1.921 5.284 1.00 0.00 H new ATOM 71 N ILE A 6 -0.475 6.504 4.004 1.00 0.00 N ATOM 72 CA ILE A 6 0.216 7.429 3.113 1.00 0.00 C ATOM 73 C ILE A 6 1.627 7.740 3.626 1.00 0.00 C ATOM 74 O ILE A 6 1.794 8.611 4.479 1.00 0.00 O ATOM 75 CB ILE A 6 -0.563 8.751 2.966 1.00 0.00 C ATOM 76 CG1 ILE A 6 -2.038 8.471 2.670 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.050 9.607 1.868 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.892 8.358 3.914 1.00 0.00 C ATOM 0 H ILE A 6 -0.501 6.799 4.980 1.00 0.00 H new ATOM 0 HA ILE A 6 0.283 6.941 2.140 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.499 9.299 3.906 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.432 9.268 2.040 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.117 7.546 2.100 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.511 10.537 1.776 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.087 9.832 2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.014 9.066 0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.925 8.159 3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.523 7.542 4.535 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.843 9.291 4.475 1.00 0.00 H new ATOM 90 N PRO A 7 2.672 7.040 3.123 1.00 0.00 N ATOM 91 CA PRO A 7 2.545 5.984 2.101 1.00 0.00 C ATOM 92 C PRO A 7 1.863 4.727 2.643 1.00 0.00 C ATOM 93 O PRO A 7 1.625 4.615 3.846 1.00 0.00 O ATOM 94 CB PRO A 7 3.994 5.681 1.718 1.00 0.00 C ATOM 95 CG PRO A 7 4.787 6.060 2.919 1.00 0.00 C ATOM 96 CD PRO A 7 4.077 7.237 3.527 1.00 0.00 C ATOM 0 HA PRO A 7 1.926 6.304 1.263 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.127 4.628 1.472 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.301 6.254 0.843 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.846 5.232 3.625 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.810 6.319 2.646 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.184 7.253 4.612 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.473 8.181 3.153 1.00 0.00 H new ATOM 104 N PRO A 8 1.537 3.756 1.763 1.00 0.00 N ATOM 105 CA PRO A 8 0.881 2.513 2.176 1.00 0.00 C ATOM 106 C PRO A 8 1.839 1.556 2.878 1.00 0.00 C ATOM 107 O PRO A 8 3.046 1.575 2.630 1.00 0.00 O ATOM 108 CB PRO A 8 0.402 1.914 0.854 1.00 0.00 C ATOM 109 CG PRO A 8 1.371 2.418 -0.158 1.00 0.00 C ATOM 110 CD PRO A 8 1.778 3.793 0.303 1.00 0.00 C ATOM 0 HA PRO A 8 0.082 2.692 2.896 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.397 0.825 0.891 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.615 2.229 0.621 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.236 1.759 -0.231 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.916 2.457 -1.148 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.824 3.999 0.074 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.186 4.570 -0.181 1.00 0.00 H new ATOM 118 N GLN A 9 1.294 0.717 3.755 1.00 0.00 N ATOM 119 CA GLN A 9 2.100 -0.251 4.492 1.00 0.00 C ATOM 120 C GLN A 9 1.733 -1.676 4.094 1.00 0.00 C ATOM 121 O GLN A 9 0.585 -2.097 4.241 1.00 0.00 O ATOM 122 CB GLN A 9 1.907 -0.062 6.001 1.00 0.00 C ATOM 123 CG GLN A 9 2.971 0.810 6.644 1.00 0.00 C ATOM 124 CD GLN A 9 3.360 0.328 8.028 1.00 0.00 C ATOM 125 OE1 GLN A 9 3.827 -0.798 8.198 1.00 0.00 O ATOM 126 NE2 GLN A 9 3.167 1.181 9.028 1.00 0.00 N ATOM 0 H GLN A 9 0.298 0.688 3.972 1.00 0.00 H new ATOM 0 HA GLN A 9 3.148 -0.082 4.243 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.928 0.381 6.181 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.908 -1.039 6.484 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.855 0.827 6.007 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.605 1.835 6.709 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.777 2.105 8.842 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.409 0.912 9.982 1.00 0.00 H new ATOM 135 N CYS A 10 2.716 -2.418 3.592 1.00 0.00 N ATOM 136 CA CYS A 10 2.496 -3.797 3.177 1.00 0.00 C ATOM 137 C CYS A 10 3.139 -4.768 4.162 1.00 0.00 C ATOM 138 O CYS A 10 4.261 -4.550 4.622 1.00 0.00 O ATOM 139 CB CYS A 10 3.058 -4.030 1.775 1.00 0.00 C ATOM 140 SG CYS A 10 2.234 -3.055 0.474 1.00 0.00 S ATOM 0 H CYS A 10 3.672 -2.086 3.463 1.00 0.00 H new ATOM 0 HA CYS A 10 1.421 -3.977 3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.121 -3.790 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.971 -5.089 1.531 1.00 0.00 H new ATOM 0 HG CYS A 10 2.780 -3.318 -0.676 1.00 0.00 H new ATOM 145 N TYR A 11 2.422 -5.838 4.483 1.00 0.00 N ATOM 146 CA TYR A 11 2.921 -6.842 5.414 1.00 0.00 C ATOM 147 C TYR A 11 3.514 -8.032 4.666 1.00 0.00 C ATOM 148 O TYR A 11 3.236 -8.167 3.456 1.00 0.00 O ATOM 149 CB TYR A 11 1.798 -7.312 6.339 1.00 0.00 C ATOM 150 CG TYR A 11 1.551 -6.389 7.512 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.529 -5.009 7.343 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.340 -6.898 8.787 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.303 -4.164 8.413 1.00 0.00 C ATOM 154 CE2 TYR A 11 1.113 -6.059 9.861 1.00 0.00 C ATOM 155 CZ TYR A 11 1.095 -4.694 9.670 1.00 0.00 C ATOM 156 OH TYR A 11 0.870 -3.855 10.736 1.00 0.00 O ATOM 157 OXT TYR A 11 4.252 -8.819 5.296 1.00 0.00 O ATOM 0 H TYR A 11 1.492 -6.033 4.112 1.00 0.00 H new ATOM 0 HA TYR A 11 3.709 -6.386 6.014 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.878 -7.405 5.761 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.041 -8.306 6.715 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.691 -4.591 6.360 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.354 -7.967 8.941 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.289 -3.094 8.266 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.950 -6.471 10.846 1.00 0.00 H new ATOM 0 HH TYR A 11 0.741 -4.387 11.549 1.00 0.00 H new