USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 92 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 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 53:sc= 0.566 USER MOD Single : A 63 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0572) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -116:sc= -2.39 (180deg=-6.2!) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 58 3.692 6.568 -6.885 1.00 0.00 N ATOM 40 CA ALA A 58 4.466 5.339 -7.011 1.00 0.00 C ATOM 41 C ALA A 58 4.618 4.645 -5.661 1.00 0.00 C ATOM 42 O ALA A 58 4.212 3.496 -5.494 1.00 0.00 O ATOM 43 CB ALA A 58 5.832 5.635 -7.611 1.00 0.00 C ATOM 0 HA ALA A 58 3.927 4.666 -7.677 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.399 4.708 -7.699 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.707 6.080 -8.598 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.370 6.330 -6.966 1.00 0.00 H new ATOM 49 N SER A 59 5.206 5.352 -4.702 1.00 0.00 N ATOM 50 CA SER A 59 5.412 4.804 -3.366 1.00 0.00 C ATOM 51 C SER A 59 4.081 4.439 -2.717 1.00 0.00 C ATOM 52 O SER A 59 3.992 3.470 -1.962 1.00 0.00 O ATOM 53 CB SER A 59 6.161 5.810 -2.490 1.00 0.00 C ATOM 54 OG SER A 59 7.563 5.629 -2.590 1.00 0.00 O ATOM 0 H SER A 59 5.548 6.305 -4.825 1.00 0.00 H new ATOM 0 HA SER A 59 6.010 3.898 -3.460 1.00 0.00 H new ATOM 0 HB2 SER A 59 5.900 6.824 -2.791 1.00 0.00 H new ATOM 0 HB3 SER A 59 5.850 5.696 -1.452 1.00 0.00 H new ATOM 0 HG SER A 59 8.019 6.285 -2.022 1.00 0.00 H new ATOM 60 N ALA A 60 3.049 5.221 -3.015 1.00 0.00 N ATOM 61 CA ALA A 60 1.722 4.979 -2.461 1.00 0.00 C ATOM 62 C ALA A 60 1.204 3.601 -2.857 1.00 0.00 C ATOM 63 O ALA A 60 0.687 2.858 -2.023 1.00 0.00 O ATOM 64 CB ALA A 60 0.755 6.061 -2.917 1.00 0.00 C ATOM 0 H ALA A 60 3.106 6.028 -3.637 1.00 0.00 H new ATOM 0 HA ALA A 60 1.798 5.010 -1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.232 5.868 -2.496 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.111 7.034 -2.577 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.692 6.058 -4.005 1.00 0.00 H new ATOM 70 N PHE A 61 1.346 3.266 -4.136 1.00 0.00 N ATOM 71 CA PHE A 61 0.892 1.976 -4.642 1.00 0.00 C ATOM 72 C PHE A 61 1.609 0.834 -3.936 1.00 0.00 C ATOM 73 O PHE A 61 1.043 -0.241 -3.738 1.00 0.00 O ATOM 74 CB PHE A 61 1.123 1.886 -6.150 1.00 0.00 C ATOM 75 CG PHE A 61 0.628 0.605 -6.761 1.00 0.00 C ATOM 76 CD1 PHE A 61 -0.573 0.044 -6.354 1.00 0.00 C ATOM 77 CD2 PHE A 61 1.363 -0.037 -7.744 1.00 0.00 C ATOM 78 CE1 PHE A 61 -1.029 -1.133 -6.915 1.00 0.00 C ATOM 79 CE2 PHE A 61 0.911 -1.215 -8.310 1.00 0.00 C ATOM 80 CZ PHE A 61 -0.286 -1.763 -7.895 1.00 0.00 C ATOM 0 H PHE A 61 1.771 3.870 -4.840 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.176 1.890 -4.441 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.626 2.726 -6.636 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.189 1.986 -6.352 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.159 0.533 -5.590 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.300 0.387 -8.072 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -1.965 -1.560 -6.588 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.494 -1.706 -9.076 1.00 0.00 H new ATOM 0 HZ PHE A 61 -0.641 -2.683 -8.336 1.00 0.00 H new ATOM 90 N THR A 62 2.856 1.077 -3.549 1.00 0.00 N ATOM 91 CA THR A 62 3.647 0.071 -2.853 1.00 0.00 C ATOM 92 C THR A 62 3.330 0.064 -1.358 1.00 0.00 C ATOM 93 O THR A 62 3.966 -0.653 -0.585 1.00 0.00 O ATOM 94 CB THR A 62 5.139 0.326 -3.069 1.00 0.00 C ATOM 95 OG1 THR A 62 5.397 1.713 -3.200 1.00 0.00 O ATOM 96 CG2 THR A 62 5.692 -0.361 -4.299 1.00 0.00 C ATOM 0 H THR A 62 3.340 1.961 -3.706 1.00 0.00 H new ATOM 0 HA THR A 62 3.389 -0.905 -3.264 1.00 0.00 H new ATOM 0 HB THR A 62 5.632 -0.087 -2.189 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.012 2.191 -2.436 1.00 0.00 H new ATOM 0 HG21 THR A 62 6.755 -0.139 -4.393 1.00 0.00 H new ATOM 0 HG22 THR A 62 5.553 -1.438 -4.207 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.167 -0.002 -5.184 1.00 0.00 H new ATOM 104 N LYS A 63 2.344 0.865 -0.954 1.00 0.00 N ATOM 105 CA LYS A 63 1.950 0.943 0.447 1.00 0.00 C ATOM 106 C LYS A 63 0.502 0.501 0.629 1.00 0.00 C ATOM 107 O LYS A 63 0.207 -0.374 1.442 1.00 0.00 O ATOM 108 CB LYS A 63 2.132 2.370 0.971 1.00 0.00 C ATOM 109 CG LYS A 63 3.019 2.456 2.203 1.00 0.00 C ATOM 110 CD LYS A 63 4.460 2.098 1.878 1.00 0.00 C ATOM 111 CE LYS A 63 5.105 1.309 3.006 1.00 0.00 C ATOM 112 NZ LYS A 63 5.066 2.052 4.296 1.00 0.00 N ATOM 0 H LYS A 63 1.806 1.467 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 63 2.590 0.270 1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.561 2.987 0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.154 2.789 1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.977 3.465 2.613 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.641 1.783 2.973 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.492 1.513 0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 63 5.031 3.009 1.697 1.00 0.00 H new ATOM 0 HE2 LYS A 63 4.592 0.354 3.121 1.00 0.00 H new ATOM 0 HE3 LYS A 63 6.140 1.085 2.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 5.659 1.563 4.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 5.425 3.017 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 4.086 2.096 4.642 1.00 0.00 H new ATOM 126 N LYS A 64 -0.398 1.112 -0.136 1.00 0.00 N ATOM 127 CA LYS A 64 -1.813 0.785 -0.063 1.00 0.00 C ATOM 128 C LYS A 64 -2.043 -0.699 -0.332 1.00 0.00 C ATOM 129 O LYS A 64 -2.878 -1.333 0.312 1.00 0.00 O ATOM 130 CB LYS A 64 -2.594 1.630 -1.069 1.00 0.00 C ATOM 131 CG LYS A 64 -2.266 1.313 -2.519 1.00 0.00 C ATOM 132 CD LYS A 64 -3.142 2.107 -3.474 1.00 0.00 C ATOM 133 CE LYS A 64 -3.556 1.272 -4.676 1.00 0.00 C ATOM 134 NZ LYS A 64 -4.962 1.544 -5.083 1.00 0.00 N ATOM 0 H LYS A 64 -0.169 1.838 -0.815 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.167 1.007 0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.661 1.479 -0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.389 2.684 -0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -1.217 1.538 -2.713 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.402 0.247 -2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.031 2.456 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -2.604 2.992 -3.813 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -2.889 1.483 -5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.445 0.214 -4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.205 0.955 -5.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -5.601 1.319 -4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.063 2.548 -5.334 1.00 0.00 H new ATOM 148 N MET A 65 -1.293 -1.247 -1.283 1.00 0.00 N ATOM 149 CA MET A 65 -1.413 -2.658 -1.629 1.00 0.00 C ATOM 150 C MET A 65 -1.099 -3.530 -0.421 1.00 0.00 C ATOM 151 O MET A 65 -1.872 -4.421 -0.067 1.00 0.00 O ATOM 152 CB MET A 65 -0.475 -3.003 -2.784 1.00 0.00 C ATOM 153 CG MET A 65 -0.530 -4.465 -3.200 1.00 0.00 C ATOM 154 SD MET A 65 0.675 -5.481 -2.326 1.00 0.00 S ATOM 155 CE MET A 65 -0.405 -6.498 -1.322 1.00 0.00 C ATOM 0 H MET A 65 -0.597 -0.736 -1.826 1.00 0.00 H new ATOM 0 HA MET A 65 -2.439 -2.851 -1.941 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.726 -2.380 -3.643 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.547 -2.754 -2.497 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.531 -4.854 -3.014 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.353 -4.540 -4.273 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.227 -6.287 -0.268 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.444 -6.277 -1.566 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.202 -7.550 -1.520 1.00 0.00 H new ATOM 165 N VAL A 66 0.033 -3.256 0.220 1.00 0.00 N ATOM 166 CA VAL A 66 0.437 -4.007 1.404 1.00 0.00 C ATOM 167 C VAL A 66 -0.624 -3.876 2.486 1.00 0.00 C ATOM 168 O VAL A 66 -0.864 -4.803 3.260 1.00 0.00 O ATOM 169 CB VAL A 66 1.787 -3.518 1.968 1.00 0.00 C ATOM 170 CG1 VAL A 66 2.419 -4.590 2.843 1.00 0.00 C ATOM 171 CG2 VAL A 66 2.732 -3.112 0.847 1.00 0.00 C ATOM 0 H VAL A 66 0.685 -2.523 -0.059 1.00 0.00 H new ATOM 0 HA VAL A 66 0.550 -5.048 1.103 1.00 0.00 H new ATOM 0 HB VAL A 66 1.599 -2.638 2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 66 3.371 -4.228 3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.752 -4.822 3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.588 -5.490 2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 66 3.676 -2.771 1.272 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.915 -3.968 0.197 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.283 -2.305 0.267 1.00 0.00 H new ATOM 181 N GLU A 67 -1.262 -2.711 2.521 1.00 0.00 N ATOM 182 CA GLU A 67 -2.310 -2.433 3.490 1.00 0.00 C ATOM 183 C GLU A 67 -3.628 -3.069 3.054 1.00 0.00 C ATOM 184 O GLU A 67 -4.486 -3.371 3.883 1.00 0.00 O ATOM 185 CB GLU A 67 -2.483 -0.921 3.652 1.00 0.00 C ATOM 186 CG GLU A 67 -3.622 -0.529 4.580 1.00 0.00 C ATOM 187 CD GLU A 67 -3.519 0.907 5.053 1.00 0.00 C ATOM 188 OE1 GLU A 67 -2.397 1.346 5.381 1.00 0.00 O ATOM 189 OE2 GLU A 67 -4.561 1.595 5.094 1.00 0.00 O ATOM 0 H GLU A 67 -1.068 -1.940 1.883 1.00 0.00 H new ATOM 0 HA GLU A 67 -2.021 -2.864 4.449 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -1.554 -0.497 4.033 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -2.657 -0.478 2.672 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.572 -0.671 4.064 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -3.627 -1.193 5.444 1.00 0.00 H new ATOM 196 N ASN A 68 -3.782 -3.269 1.746 1.00 0.00 N ATOM 197 CA ASN A 68 -4.996 -3.868 1.203 1.00 0.00 C ATOM 198 C ASN A 68 -5.256 -5.238 1.826 1.00 0.00 C ATOM 199 O ASN A 68 -6.402 -5.670 1.944 1.00 0.00 O ATOM 200 CB ASN A 68 -4.890 -3.995 -0.318 1.00 0.00 C ATOM 201 CG ASN A 68 -6.106 -3.438 -1.031 1.00 0.00 C ATOM 202 OD1 ASN A 68 -7.053 -4.166 -1.331 1.00 0.00 O ATOM 203 ND2 ASN A 68 -6.086 -2.139 -1.308 1.00 0.00 N ATOM 0 H ASN A 68 -3.082 -3.025 1.046 1.00 0.00 H new ATOM 0 HA ASN A 68 -5.834 -3.216 1.448 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -3.999 -3.471 -0.662 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -4.765 -5.045 -0.584 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -6.876 -1.708 -1.788 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -5.281 -1.573 -1.041 1.00 0.00 H new ATOM 210 N ALA A 69 -4.183 -5.916 2.223 1.00 0.00 N ATOM 211 CA ALA A 69 -4.297 -7.235 2.833 1.00 0.00 C ATOM 212 C ALA A 69 -3.170 -7.478 3.831 1.00 0.00 C ATOM 213 O ALA A 69 -2.644 -8.586 3.931 1.00 0.00 O ATOM 214 CB ALA A 69 -4.296 -8.314 1.760 1.00 0.00 C ATOM 0 H ALA A 69 -3.226 -5.574 2.133 1.00 0.00 H new ATOM 0 HA ALA A 69 -5.242 -7.277 3.375 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.382 -9.294 2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -5.139 -8.159 1.087 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.366 -8.263 1.194 1.00 0.00 H new