USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 85 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 ASN : amide:sc= 0.757 X(o=1.4,f=1.5) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 6 THR OG1 : rot -170:sc= 0.666 USER MOD Single : A 7 CYS SG : rot 69:sc= 0.155 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 48.321 24.988 27.036 1.00 0.00 N ATOM 23 CA ASN A 3 48.403 23.490 27.048 1.00 0.00 C ATOM 24 C ASN A 3 47.478 22.937 25.957 1.00 0.00 C ATOM 25 O ASN A 3 46.306 22.702 26.176 1.00 0.00 O ATOM 26 CB ASN A 3 48.079 22.984 28.453 1.00 0.00 C ATOM 27 CG ASN A 3 48.298 21.483 28.522 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.326 20.948 28.141 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.365 20.722 29.035 1.00 0.00 N ATOM 0 HA ASN A 3 49.408 23.136 26.817 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.711 23.487 29.185 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.046 23.222 28.706 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.510 19.715 29.106 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.493 21.136 29.364 1.00 0.00 H new ATOM 36 N LEU A 4 48.036 22.719 24.768 1.00 0.00 N ATOM 37 CA LEU A 4 47.355 22.210 23.539 1.00 0.00 C ATOM 38 C LEU A 4 46.374 21.081 23.762 1.00 0.00 C ATOM 39 O LEU A 4 45.255 21.124 23.272 1.00 0.00 O ATOM 40 CB LEU A 4 48.416 21.865 22.497 1.00 0.00 C ATOM 41 CG LEU A 4 48.889 23.053 21.631 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.255 22.766 21.006 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.896 23.333 20.499 1.00 0.00 C ATOM 0 H LEU A 4 49.028 22.896 24.608 1.00 0.00 H new ATOM 0 HA LEU A 4 46.716 23.014 23.173 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.280 21.440 23.007 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.020 21.090 21.840 1.00 0.00 H new ATOM 0 HG LEU A 4 48.958 23.920 22.288 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.565 23.618 20.401 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.988 22.595 21.795 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.188 21.879 20.376 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.251 24.174 19.903 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.808 22.451 19.865 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.921 23.574 20.922 1.00 0.00 H new ATOM 55 N SER A 5 46.772 20.079 24.555 1.00 0.00 N ATOM 56 CA SER A 5 45.939 18.923 24.921 1.00 0.00 C ATOM 57 C SER A 5 44.600 19.367 25.567 1.00 0.00 C ATOM 58 O SER A 5 43.538 18.967 25.081 1.00 0.00 O ATOM 59 CB SER A 5 46.717 17.969 25.841 1.00 0.00 C ATOM 60 OG SER A 5 47.367 18.669 26.881 1.00 0.00 O ATOM 0 H SER A 5 47.703 20.047 24.970 1.00 0.00 H new ATOM 0 HA SER A 5 45.689 18.385 24.007 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.034 17.235 26.267 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.453 17.418 25.256 1.00 0.00 H new ATOM 0 HG SER A 5 47.852 18.035 27.449 1.00 0.00 H new ATOM 66 N THR A 6 44.640 20.219 26.608 1.00 0.00 N ATOM 67 CA THR A 6 43.445 20.763 27.277 1.00 0.00 C ATOM 68 C THR A 6 42.572 21.554 26.296 1.00 0.00 C ATOM 69 O THR A 6 41.349 21.453 26.361 1.00 0.00 O ATOM 70 CB THR A 6 43.836 21.688 28.437 1.00 0.00 C ATOM 71 OG1 THR A 6 44.578 20.963 29.385 1.00 0.00 O ATOM 72 CG2 THR A 6 42.654 22.279 29.202 1.00 0.00 C ATOM 0 H THR A 6 45.515 20.553 27.013 1.00 0.00 H new ATOM 0 HA THR A 6 42.882 19.912 27.660 1.00 0.00 H new ATOM 0 HB THR A 6 44.393 22.501 27.971 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.693 21.504 30.194 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.023 22.919 30.003 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.038 22.867 28.522 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.056 21.473 29.628 1.00 0.00 H new ATOM 80 N CYS A 7 43.175 22.321 25.375 1.00 0.00 N ATOM 81 CA CYS A 7 42.438 23.099 24.382 1.00 0.00 C ATOM 82 C CYS A 7 41.647 22.202 23.403 1.00 0.00 C ATOM 83 O CYS A 7 40.447 22.417 23.222 1.00 0.00 O ATOM 84 CB CYS A 7 43.409 24.064 23.662 1.00 0.00 C ATOM 85 SG CYS A 7 44.356 25.161 24.780 1.00 0.00 S ATOM 0 H CYS A 7 44.188 22.416 25.302 1.00 0.00 H new ATOM 0 HA CYS A 7 41.682 23.695 24.893 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.111 23.478 23.069 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.840 24.680 22.966 1.00 0.00 H new ATOM 0 HG CYS A 7 45.207 24.454 25.463 1.00 0.00 H new ATOM 90 N VAL A 8 42.289 21.180 22.796 1.00 0.00 N ATOM 91 CA VAL A 8 41.598 20.241 21.899 1.00 0.00 C ATOM 92 C VAL A 8 40.545 19.424 22.648 1.00 0.00 C ATOM 93 O VAL A 8 39.415 19.342 22.166 1.00 0.00 O ATOM 94 CB VAL A 8 42.598 19.305 21.160 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.875 18.341 20.216 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.578 20.122 20.306 1.00 0.00 C ATOM 0 H VAL A 8 43.284 20.988 22.914 1.00 0.00 H new ATOM 0 HA VAL A 8 41.087 20.841 21.146 1.00 0.00 H new ATOM 0 HB VAL A 8 43.126 18.747 21.933 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.605 17.703 19.718 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.183 17.722 20.788 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.321 18.910 19.469 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.268 19.448 19.798 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.023 20.698 19.566 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.140 20.801 20.947 1.00 0.00 H new ATOM 106 N LEU A 9 40.856 18.888 23.848 1.00 0.00 N ATOM 107 CA LEU A 9 39.890 18.118 24.644 1.00 0.00 C ATOM 108 C LEU A 9 38.715 19.005 25.052 1.00 0.00 C ATOM 109 O LEU A 9 37.561 18.575 24.967 1.00 0.00 O ATOM 110 CB LEU A 9 40.587 17.491 25.867 1.00 0.00 C ATOM 111 CG LEU A 9 41.386 16.239 25.501 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.383 15.904 26.605 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.470 15.030 25.311 1.00 0.00 C ATOM 0 H LEU A 9 41.774 18.978 24.284 1.00 0.00 H new ATOM 0 HA LEU A 9 39.493 17.304 24.038 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.254 18.226 26.319 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.839 17.235 26.617 1.00 0.00 H new ATOM 0 HG LEU A 9 41.906 16.453 24.567 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.944 15.011 26.330 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.072 16.738 26.739 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.847 15.723 27.537 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.069 14.157 25.052 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.927 14.836 26.236 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.760 15.234 24.510 1.00 0.00 H new ATOM 125 N GLY A 10 38.936 20.323 25.287 1.00 0.00 N ATOM 126 CA GLY A 10 37.871 21.292 25.619 1.00 0.00 C ATOM 127 C GLY A 10 36.903 21.414 24.448 1.00 0.00 C ATOM 128 O GLY A 10 35.697 21.478 24.654 1.00 0.00 O ATOM 0 H GLY A 10 39.865 20.742 25.250 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.337 20.968 26.512 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.308 22.265 25.844 1.00 0.00 H new ATOM 132 N LYS A 11 37.406 21.438 23.193 1.00 0.00 N ATOM 133 CA LYS A 11 36.559 21.500 22.015 1.00 0.00 C ATOM 134 C LYS A 11 35.752 20.216 21.861 1.00 0.00 C ATOM 135 O LYS A 11 34.552 20.330 21.553 1.00 0.00 O ATOM 136 CB LYS A 11 37.413 21.752 20.737 1.00 0.00 C ATOM 137 CG LYS A 11 37.897 23.213 20.620 1.00 0.00 C ATOM 138 CD LYS A 11 36.720 24.187 20.426 1.00 0.00 C ATOM 139 CE LYS A 11 37.200 25.595 20.075 1.00 0.00 C ATOM 140 NZ LYS A 11 36.022 26.437 19.754 1.00 0.00 N ATOM 0 H LYS A 11 38.404 21.415 22.986 1.00 0.00 H new ATOM 0 HA LYS A 11 35.866 22.332 22.142 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.277 21.087 20.746 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.824 21.497 19.856 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.452 23.486 21.518 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.586 23.302 19.780 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.069 23.817 19.634 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.124 24.223 21.338 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.754 26.024 20.910 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.882 25.560 19.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.338 27.398 19.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.512 26.027 18.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.389 26.477 20.578 1.00 0.00 H new ATOM 154 N LEU A 12 36.318 19.047 22.137 1.00 0.00 N ATOM 155 CA LEU A 12 35.582 17.775 22.072 1.00 0.00 C ATOM 156 C LEU A 12 34.461 17.807 23.106 1.00 0.00 C ATOM 157 O LEU A 12 33.317 17.489 22.770 1.00 0.00 O ATOM 158 CB LEU A 12 36.531 16.579 22.238 1.00 0.00 C ATOM 159 CG LEU A 12 37.517 16.373 21.073 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.466 15.220 21.403 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.801 16.041 19.758 1.00 0.00 C ATOM 0 H LEU A 12 37.295 18.946 22.412 1.00 0.00 H new ATOM 0 HA LEU A 12 35.128 17.648 21.089 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.100 16.709 23.159 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.935 15.674 22.356 1.00 0.00 H new ATOM 0 HG LEU A 12 38.061 17.309 20.945 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.163 15.075 20.578 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.022 15.455 22.311 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.890 14.307 21.556 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.538 15.905 18.967 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.225 15.124 19.879 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.130 16.858 19.492 1.00 0.00 H new ATOM 173 N SER A 13 34.727 18.319 24.337 1.00 0.00 N ATOM 174 CA SER A 13 33.698 18.413 25.399 1.00 0.00 C ATOM 175 C SER A 13 32.591 19.380 24.934 1.00 0.00 C ATOM 176 O SER A 13 31.411 19.074 25.144 1.00 0.00 O ATOM 177 CB SER A 13 34.299 18.912 26.706 1.00 0.00 C ATOM 178 OG SER A 13 35.160 17.919 27.236 1.00 0.00 O ATOM 0 H SER A 13 35.643 18.671 24.615 1.00 0.00 H new ATOM 0 HA SER A 13 33.285 17.420 25.577 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.852 19.836 26.536 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.507 19.141 27.419 1.00 0.00 H new ATOM 0 HG SER A 13 35.550 18.239 28.077 1.00 0.00 H new