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= 1.15 X(o=2.2,f=2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.213 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.804 USER MOD Single : A 7 CYS SG : rot 55:sc= 0.351 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 67:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.766 25.159 27.565 1.00 0.00 N ATOM 23 CA ASN A 3 47.433 23.884 27.224 1.00 0.00 C ATOM 24 C ASN A 3 46.623 23.262 26.066 1.00 0.00 C ATOM 25 O ASN A 3 45.538 22.724 26.293 1.00 0.00 O ATOM 26 CB ASN A 3 47.532 22.972 28.442 1.00 0.00 C ATOM 27 CG ASN A 3 48.119 21.619 28.055 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.203 21.510 27.499 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.394 20.546 28.255 1.00 0.00 N ATOM 0 HA ASN A 3 48.464 24.041 26.908 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.156 23.440 29.204 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.544 22.833 28.880 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.736 19.635 27.948 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.488 20.622 28.717 1.00 0.00 H new ATOM 36 N LEU A 4 47.155 23.326 24.839 1.00 0.00 N ATOM 37 CA LEU A 4 46.516 22.829 23.619 1.00 0.00 C ATOM 38 C LEU A 4 45.842 21.450 23.711 1.00 0.00 C ATOM 39 O LEU A 4 44.698 21.322 23.286 1.00 0.00 O ATOM 40 CB LEU A 4 47.485 22.942 22.425 1.00 0.00 C ATOM 41 CG LEU A 4 46.771 22.968 21.056 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.045 24.296 20.813 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.790 22.788 19.929 1.00 0.00 C ATOM 0 H LEU A 4 48.071 23.739 24.665 1.00 0.00 H new ATOM 0 HA LEU A 4 45.663 23.488 23.457 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.079 23.849 22.534 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.179 22.102 22.449 1.00 0.00 H new ATOM 0 HG LEU A 4 46.044 22.156 21.066 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.557 24.271 19.839 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.296 24.449 21.590 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.765 25.114 20.837 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.277 22.808 18.968 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.521 23.596 19.967 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.300 21.832 20.049 1.00 0.00 H new ATOM 55 N SER A 5 46.487 20.425 24.292 1.00 0.00 N ATOM 56 CA SER A 5 45.856 19.094 24.449 1.00 0.00 C ATOM 57 C SER A 5 44.569 19.170 25.297 1.00 0.00 C ATOM 58 O SER A 5 43.565 18.547 24.956 1.00 0.00 O ATOM 59 CB SER A 5 46.839 18.048 24.980 1.00 0.00 C ATOM 60 OG SER A 5 47.472 18.451 26.182 1.00 0.00 O ATOM 0 H SER A 5 47.437 20.486 24.659 1.00 0.00 H new ATOM 0 HA SER A 5 45.561 18.761 23.454 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.309 17.111 25.150 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.598 17.852 24.223 1.00 0.00 H new ATOM 0 HG SER A 5 48.087 17.748 26.479 1.00 0.00 H new ATOM 66 N THR A 6 44.564 19.973 26.360 1.00 0.00 N ATOM 67 CA THR A 6 43.367 20.180 27.207 1.00 0.00 C ATOM 68 C THR A 6 42.308 20.935 26.403 1.00 0.00 C ATOM 69 O THR A 6 41.125 20.632 26.513 1.00 0.00 O ATOM 70 CB THR A 6 43.705 20.928 28.510 1.00 0.00 C ATOM 71 OG1 THR A 6 44.726 20.238 29.198 1.00 0.00 O ATOM 72 CG2 THR A 6 42.523 21.015 29.482 1.00 0.00 C ATOM 0 H THR A 6 45.381 20.501 26.666 1.00 0.00 H new ATOM 0 HA THR A 6 42.978 19.205 27.499 1.00 0.00 H new ATOM 0 HB THR A 6 43.998 21.934 28.208 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.942 20.715 30.026 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.828 21.554 30.379 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.698 21.543 29.005 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.201 20.010 29.754 1.00 0.00 H new ATOM 80 N CYS A 7 42.718 21.918 25.590 1.00 0.00 N ATOM 81 CA CYS A 7 41.792 22.676 24.717 1.00 0.00 C ATOM 82 C CYS A 7 41.120 21.723 23.711 1.00 0.00 C ATOM 83 O CYS A 7 39.917 21.838 23.487 1.00 0.00 O ATOM 84 CB CYS A 7 42.521 23.823 24.036 1.00 0.00 C ATOM 85 SG CYS A 7 43.397 24.946 25.157 1.00 0.00 S ATOM 0 H CYS A 7 43.691 22.213 25.514 1.00 0.00 H new ATOM 0 HA CYS A 7 41.002 23.121 25.322 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.238 23.408 23.328 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.799 24.400 23.458 1.00 0.00 H new ATOM 0 HG CYS A 7 44.212 24.264 25.906 1.00 0.00 H new ATOM 90 N VAL A 8 41.876 20.786 23.130 1.00 0.00 N ATOM 91 CA VAL A 8 41.371 19.778 22.180 1.00 0.00 C ATOM 92 C VAL A 8 40.349 18.868 22.890 1.00 0.00 C ATOM 93 O VAL A 8 39.237 18.743 22.388 1.00 0.00 O ATOM 94 CB VAL A 8 42.519 18.952 21.555 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.027 17.708 20.801 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.294 19.814 20.539 1.00 0.00 C ATOM 0 H VAL A 8 42.877 20.702 23.308 1.00 0.00 H new ATOM 0 HA VAL A 8 40.876 20.295 21.358 1.00 0.00 H new ATOM 0 HB VAL A 8 43.145 18.635 22.389 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.881 17.172 20.386 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.488 17.056 21.488 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.362 18.012 19.993 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.101 19.225 20.103 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.618 20.143 19.750 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.712 20.684 21.044 1.00 0.00 H new ATOM 106 N LEU A 9 40.683 18.356 24.079 1.00 0.00 N ATOM 107 CA LEU A 9 39.748 17.557 24.889 1.00 0.00 C ATOM 108 C LEU A 9 38.489 18.367 25.198 1.00 0.00 C ATOM 109 O LEU A 9 37.386 17.832 25.139 1.00 0.00 O ATOM 110 CB LEU A 9 40.416 17.061 26.186 1.00 0.00 C ATOM 111 CG LEU A 9 40.985 15.637 26.111 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.758 15.343 27.394 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.879 14.586 25.982 1.00 0.00 C ATOM 0 H LEU A 9 41.600 18.480 24.507 1.00 0.00 H new ATOM 0 HA LEU A 9 39.461 16.678 24.311 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.222 17.746 26.448 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.686 17.104 26.994 1.00 0.00 H new ATOM 0 HG LEU A 9 41.626 15.584 25.231 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.166 14.333 27.350 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.573 16.059 27.500 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.088 15.426 28.250 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.325 13.593 25.932 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.219 14.644 26.847 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.305 14.772 25.074 1.00 0.00 H new ATOM 125 N GLY A 10 38.656 19.665 25.471 1.00 0.00 N ATOM 126 CA GLY A 10 37.583 20.611 25.759 1.00 0.00 C ATOM 127 C GLY A 10 36.648 20.688 24.542 1.00 0.00 C ATOM 128 O GLY A 10 35.459 20.464 24.702 1.00 0.00 O ATOM 0 H GLY A 10 39.579 20.098 25.497 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.028 20.294 26.642 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.997 21.595 25.979 1.00 0.00 H new ATOM 132 N LYS A 11 37.181 20.956 23.355 1.00 0.00 N ATOM 133 CA LYS A 11 36.415 21.005 22.083 1.00 0.00 C ATOM 134 C LYS A 11 35.722 19.678 21.790 1.00 0.00 C ATOM 135 O LYS A 11 34.527 19.689 21.518 1.00 0.00 O ATOM 136 CB LYS A 11 37.309 21.454 20.912 1.00 0.00 C ATOM 137 CG LYS A 11 37.398 22.986 20.801 1.00 0.00 C ATOM 138 CD LYS A 11 36.104 23.586 20.225 1.00 0.00 C ATOM 139 CE LYS A 11 36.144 25.115 20.233 1.00 0.00 C ATOM 140 NZ LYS A 11 34.827 25.665 19.844 1.00 0.00 N ATOM 0 H LYS A 11 38.175 21.151 23.231 1.00 0.00 H new ATOM 0 HA LYS A 11 35.630 21.752 22.201 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.310 21.042 21.043 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.916 21.046 19.981 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.591 23.412 21.785 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.241 23.257 20.165 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.959 23.230 19.205 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.250 23.240 20.808 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.416 25.473 21.226 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.911 25.469 19.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.868 26.704 19.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.582 25.337 18.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 34.103 25.341 20.517 1.00 0.00 H new ATOM 154 N LEU A 12 36.425 18.544 21.878 1.00 0.00 N ATOM 155 CA LEU A 12 35.829 17.215 21.671 1.00 0.00 C ATOM 156 C LEU A 12 34.639 17.011 22.624 1.00 0.00 C ATOM 157 O LEU A 12 33.571 16.568 22.200 1.00 0.00 O ATOM 158 CB LEU A 12 36.905 16.124 21.856 1.00 0.00 C ATOM 159 CG LEU A 12 37.965 16.094 20.741 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.140 15.217 21.174 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.413 15.531 19.429 1.00 0.00 C ATOM 0 H LEU A 12 37.422 18.519 22.094 1.00 0.00 H new ATOM 0 HA LEU A 12 35.449 17.141 20.652 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.404 16.279 22.813 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.416 15.151 21.905 1.00 0.00 H new ATOM 0 HG LEU A 12 38.279 17.124 20.573 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.890 15.197 20.383 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.582 15.624 22.083 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.787 14.204 21.365 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.199 15.531 18.674 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.063 14.511 19.589 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.583 16.150 19.088 1.00 0.00 H new ATOM 173 N SER A 13 34.797 17.396 23.902 1.00 0.00 N ATOM 174 CA SER A 13 33.741 17.328 24.922 1.00 0.00 C ATOM 175 C SER A 13 32.586 18.285 24.590 1.00 0.00 C ATOM 176 O SER A 13 31.427 17.932 24.780 1.00 0.00 O ATOM 177 CB SER A 13 34.284 17.660 26.313 1.00 0.00 C ATOM 178 OG SER A 13 35.380 16.828 26.659 1.00 0.00 O ATOM 0 H SER A 13 35.677 17.769 24.259 1.00 0.00 H new ATOM 0 HA SER A 13 33.369 16.303 24.923 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.596 18.704 26.343 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.491 17.543 27.051 1.00 0.00 H new ATOM 0 HG SER A 13 36.142 17.032 26.078 1.00 0.00 H new