USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (13 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 91:sc= 0.26 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.293 USER MOD Single : A 9 GLN : amide:sc= -0.374 K(o=-0.37,f=-3.2!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.433 -7.276 0.558 1.00 0.00 N HETATM 2 CA NLE A 1 -1.912 -5.986 -0.001 1.00 0.00 C HETATM 3 C NLE A 1 -1.368 -4.804 0.795 1.00 0.00 C HETATM 4 O NLE A 1 -1.026 -4.939 1.969 1.00 0.00 O HETATM 5 CB NLE A 1 -3.442 -5.982 0.027 1.00 0.00 C HETATM 6 CG NLE A 1 -4.075 -6.447 -1.273 1.00 0.00 C HETATM 7 CD NLE A 1 -5.533 -6.832 -1.075 1.00 0.00 C HETATM 8 CE NLE A 1 -5.670 -8.171 -0.385 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.717 -8.156 0.127 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -4.005 -5.654 -2.018 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -3.522 -7.301 -1.664 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -5.191 -8.942 -0.989 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -5.192 -8.127 0.593 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -6.726 -8.410 -0.262 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -6.035 -6.065 -0.484 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -6.034 -6.868 -2.042 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.784 -6.625 0.838 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.790 -4.974 0.251 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.554 -5.884 -1.025 1.00 0.00 H new HETATM 0 H NLE A 1 -0.820 -7.282 1.373 1.00 0.00 H new ATOM 22 N CYS A 2 -1.293 -3.646 0.147 1.00 0.00 N ATOM 23 CA CYS A 2 -0.792 -2.439 0.795 1.00 0.00 C ATOM 24 C CYS A 2 -1.942 -1.524 1.200 1.00 0.00 C ATOM 25 O CYS A 2 -3.030 -1.586 0.627 1.00 0.00 O ATOM 26 CB CYS A 2 0.166 -1.694 -0.136 1.00 0.00 C ATOM 27 SG CYS A 2 1.598 -2.683 -0.681 1.00 0.00 S ATOM 0 H CYS A 2 -1.573 -3.518 -0.826 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.253 -2.736 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.386 -1.359 -1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.528 -0.801 0.373 1.00 0.00 H new ATOM 32 N THR A 3 -1.694 -0.671 2.190 1.00 0.00 N ATOM 33 CA THR A 3 -2.709 0.258 2.669 1.00 0.00 C ATOM 34 C THR A 3 -3.151 1.203 1.557 1.00 0.00 C ATOM 35 O THR A 3 -2.352 1.585 0.701 1.00 0.00 O ATOM 36 CB THR A 3 -2.175 1.061 3.856 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.821 1.421 3.649 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.256 0.313 5.169 1.00 0.00 C ATOM 0 H THR A 3 -0.799 -0.605 2.675 1.00 0.00 H new ATOM 0 HA THR A 3 -3.574 -0.322 2.991 1.00 0.00 H new ATOM 0 HB THR A 3 -2.813 1.943 3.919 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.779 2.294 3.206 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.861 0.939 5.969 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.295 0.064 5.382 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.670 -0.603 5.102 1.00 0.00 H new ATOM 46 N ALA A 4 -4.425 1.577 1.576 1.00 0.00 N ATOM 47 CA ALA A 4 -4.973 2.478 0.569 1.00 0.00 C ATOM 48 C ALA A 4 -4.341 3.862 0.667 1.00 0.00 C ATOM 49 O ALA A 4 -5.023 4.848 0.946 1.00 0.00 O ATOM 50 CB ALA A 4 -6.485 2.574 0.714 1.00 0.00 C ATOM 0 H ALA A 4 -5.098 1.270 2.278 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.738 2.070 -0.414 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.881 3.250 -0.044 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.926 1.586 0.585 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.732 2.955 1.705 1.00 0.00 H new ATOM 56 N SER A 5 -3.033 3.927 0.437 1.00 0.00 N ATOM 57 CA SER A 5 -2.309 5.192 0.499 1.00 0.00 C ATOM 58 C SER A 5 -1.285 5.287 -0.628 1.00 0.00 C ATOM 59 O SER A 5 -0.813 4.271 -1.139 1.00 0.00 O ATOM 60 CB SER A 5 -1.611 5.337 1.853 1.00 0.00 C ATOM 61 OG SER A 5 -0.960 4.135 2.223 1.00 0.00 O ATOM 0 H SER A 5 -2.454 3.120 0.206 1.00 0.00 H new ATOM 0 HA SER A 5 -3.029 6.002 0.381 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.884 6.148 1.806 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.342 5.608 2.615 1.00 0.00 H new ATOM 0 HG SER A 5 -0.521 4.255 3.091 1.00 0.00 H new ATOM 67 N ILE A 6 -0.946 6.513 -1.011 1.00 0.00 N ATOM 68 CA ILE A 6 0.022 6.740 -2.076 1.00 0.00 C ATOM 69 C ILE A 6 1.298 7.381 -1.533 1.00 0.00 C ATOM 70 O ILE A 6 1.261 8.478 -0.975 1.00 0.00 O ATOM 71 CB ILE A 6 -0.562 7.643 -3.180 1.00 0.00 C ATOM 72 CG1 ILE A 6 -1.670 6.910 -3.939 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.533 8.093 -4.137 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.663 6.214 -3.034 1.00 0.00 C ATOM 0 H ILE A 6 -1.328 7.365 -0.599 1.00 0.00 H new ATOM 0 HA ILE A 6 0.261 5.765 -2.501 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.992 8.528 -2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.202 7.624 -4.568 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.218 6.174 -4.604 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.102 8.730 -4.910 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.290 8.652 -3.587 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.992 7.220 -4.601 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.420 5.715 -3.640 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.143 5.476 -2.423 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.142 6.948 -2.387 1.00 0.00 H new ATOM 86 N PRO A 7 2.449 6.704 -1.688 1.00 0.00 N ATOM 87 CA PRO A 7 2.527 5.397 -2.347 1.00 0.00 C ATOM 88 C PRO A 7 2.019 4.268 -1.457 1.00 0.00 C ATOM 89 O PRO A 7 2.084 4.353 -0.231 1.00 0.00 O ATOM 90 CB PRO A 7 4.022 5.235 -2.617 1.00 0.00 C ATOM 91 CG PRO A 7 4.683 6.011 -1.532 1.00 0.00 C ATOM 92 CD PRO A 7 3.770 7.170 -1.227 1.00 0.00 C ATOM 0 HA PRO A 7 1.908 5.350 -3.243 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.318 4.186 -2.592 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.292 5.619 -3.601 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.835 5.392 -0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.665 6.362 -1.848 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.763 7.405 -0.163 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.081 8.074 -1.751 1.00 0.00 H new ATOM 100 N PRO A 8 1.507 3.191 -2.070 1.00 0.00 N ATOM 101 CA PRO A 8 0.984 2.034 -1.335 1.00 0.00 C ATOM 102 C PRO A 8 2.014 1.446 -0.376 1.00 0.00 C ATOM 103 O PRO A 8 3.170 1.238 -0.743 1.00 0.00 O ATOM 104 CB PRO A 8 0.649 1.028 -2.440 1.00 0.00 C ATOM 105 CG PRO A 8 0.457 1.854 -3.665 1.00 0.00 C ATOM 106 CD PRO A 8 1.398 3.018 -3.527 1.00 0.00 C ATOM 0 HA PRO A 8 0.130 2.300 -0.712 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.454 0.305 -2.573 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.251 0.462 -2.200 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.677 1.278 -4.564 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.575 2.194 -3.749 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.367 2.809 -3.981 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.006 3.913 -4.011 1.00 0.00 H new ATOM 114 N GLN A 9 1.586 1.182 0.854 1.00 0.00 N ATOM 115 CA GLN A 9 2.472 0.618 1.866 1.00 0.00 C ATOM 116 C GLN A 9 2.004 -0.773 2.284 1.00 0.00 C ATOM 117 O GLN A 9 0.810 -1.006 2.473 1.00 0.00 O ATOM 118 CB GLN A 9 2.536 1.536 3.087 1.00 0.00 C ATOM 119 CG GLN A 9 3.779 1.331 3.938 1.00 0.00 C ATOM 120 CD GLN A 9 4.534 2.622 4.188 1.00 0.00 C ATOM 121 OE1 GLN A 9 4.172 3.677 3.667 1.00 0.00 O ATOM 122 NE2 GLN A 9 5.591 2.543 4.988 1.00 0.00 N ATOM 0 H GLN A 9 0.632 1.349 1.174 1.00 0.00 H new ATOM 0 HA GLN A 9 3.469 0.532 1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.501 2.573 2.754 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.652 1.369 3.703 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.492 0.891 4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.439 0.618 3.444 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.854 1.647 5.398 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.139 3.378 5.192 1.00 0.00 H new ATOM 131 N CYS A 10 2.952 -1.693 2.426 1.00 0.00 N ATOM 132 CA CYS A 10 2.636 -3.061 2.821 1.00 0.00 C ATOM 133 C CYS A 10 3.412 -3.461 4.070 1.00 0.00 C ATOM 134 O CYS A 10 4.307 -2.743 4.515 1.00 0.00 O ATOM 135 CB CYS A 10 2.951 -4.028 1.680 1.00 0.00 C ATOM 136 SG CYS A 10 1.558 -4.307 0.537 1.00 0.00 S ATOM 0 H CYS A 10 3.945 -1.517 2.274 1.00 0.00 H new ATOM 0 HA CYS A 10 1.571 -3.110 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.800 -3.642 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.258 -4.985 2.103 1.00 0.00 H new ATOM 141 N TYR A 11 3.061 -4.612 4.633 1.00 0.00 N ATOM 142 CA TYR A 11 3.721 -5.112 5.833 1.00 0.00 C ATOM 143 C TYR A 11 4.857 -6.063 5.471 1.00 0.00 C ATOM 144 O TYR A 11 4.570 -7.242 5.180 1.00 0.00 O ATOM 145 CB TYR A 11 2.712 -5.824 6.735 1.00 0.00 C ATOM 146 CG TYR A 11 2.904 -5.532 8.207 1.00 0.00 C ATOM 147 CD1 TYR A 11 3.021 -4.226 8.666 1.00 0.00 C ATOM 148 CD2 TYR A 11 2.967 -6.563 9.136 1.00 0.00 C ATOM 149 CE1 TYR A 11 3.196 -3.956 10.009 1.00 0.00 C ATOM 150 CE2 TYR A 11 3.141 -6.301 10.482 1.00 0.00 C ATOM 151 CZ TYR A 11 3.256 -4.996 10.912 1.00 0.00 C ATOM 152 OH TYR A 11 3.429 -4.731 12.251 1.00 0.00 O ATOM 153 OXT TYR A 11 6.025 -5.620 5.483 1.00 0.00 O ATOM 0 H TYR A 11 2.321 -5.217 4.276 1.00 0.00 H new ATOM 0 HA TYR A 11 4.140 -4.261 6.370 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.704 -5.528 6.443 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.788 -6.899 6.573 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.974 -3.409 7.961 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.879 -7.586 8.801 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.285 -2.935 10.350 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.187 -7.113 11.192 1.00 0.00 H new ATOM 0 HH TYR A 11 3.449 -5.573 12.751 1.00 0.00 H new TER 163 TYR A 11