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= 0.928 X(o=1.8,f=1.5) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.176 USER MOD Set 1.3: A 6 THR OG1 : rot 173:sc= 0.666 USER MOD Single : A 7 CYS SG : rot 69:sc= 0.524 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 46.800 25.066 27.302 1.00 0.00 N ATOM 23 CA ASN A 3 47.441 23.838 26.829 1.00 0.00 C ATOM 24 C ASN A 3 46.560 23.268 25.710 1.00 0.00 C ATOM 25 O ASN A 3 45.475 22.756 25.997 1.00 0.00 O ATOM 26 CB ASN A 3 47.653 22.811 27.945 1.00 0.00 C ATOM 27 CG ASN A 3 48.219 21.515 27.375 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.103 21.508 26.531 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.707 20.378 27.768 1.00 0.00 N ATOM 0 HA ASN A 3 48.440 24.070 26.460 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.334 23.214 28.694 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.707 22.612 28.449 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.046 19.502 27.371 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.969 20.367 28.472 1.00 0.00 H new ATOM 36 N LEU A 4 46.986 23.394 24.453 1.00 0.00 N ATOM 37 CA LEU A 4 46.236 22.964 23.274 1.00 0.00 C ATOM 38 C LEU A 4 45.637 21.551 23.364 1.00 0.00 C ATOM 39 O LEU A 4 44.449 21.420 23.084 1.00 0.00 O ATOM 40 CB LEU A 4 47.062 23.190 21.991 1.00 0.00 C ATOM 41 CG LEU A 4 46.843 24.605 21.423 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.970 24.976 20.464 1.00 0.00 C ATOM 43 CD2 LEU A 4 45.517 24.697 20.660 1.00 0.00 C ATOM 0 H LEU A 4 47.888 23.810 24.221 1.00 0.00 H new ATOM 0 HA LEU A 4 45.355 23.604 23.230 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.120 23.043 22.207 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.784 22.449 21.242 1.00 0.00 H new ATOM 0 HG LEU A 4 46.825 25.292 22.269 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.799 25.979 20.072 1.00 0.00 H new ATOM 0 HD12 LEU A 4 48.922 24.951 20.994 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.995 24.264 19.639 1.00 0.00 H new ATOM 0 HD21 LEU A 4 45.390 25.707 20.271 1.00 0.00 H new ATOM 0 HD22 LEU A 4 45.523 23.988 19.832 1.00 0.00 H new ATOM 0 HD23 LEU A 4 44.693 24.462 21.333 1.00 0.00 H new ATOM 55 N SER A 5 46.374 20.522 23.792 1.00 0.00 N ATOM 56 CA SER A 5 45.818 19.163 23.927 1.00 0.00 C ATOM 57 C SER A 5 44.593 19.149 24.850 1.00 0.00 C ATOM 58 O SER A 5 43.531 18.685 24.439 1.00 0.00 O ATOM 59 CB SER A 5 46.881 18.136 24.333 1.00 0.00 C ATOM 60 OG SER A 5 47.555 18.480 25.527 1.00 0.00 O ATOM 0 H SER A 5 47.357 20.599 24.052 1.00 0.00 H new ATOM 0 HA SER A 5 45.472 18.854 22.941 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.408 17.162 24.457 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.609 18.037 23.527 1.00 0.00 H new ATOM 0 HG SER A 5 48.219 17.791 25.738 1.00 0.00 H new ATOM 66 N THR A 6 44.687 19.712 26.058 1.00 0.00 N ATOM 67 CA THR A 6 43.556 19.806 27.004 1.00 0.00 C ATOM 68 C THR A 6 42.410 20.637 26.402 1.00 0.00 C ATOM 69 O THR A 6 41.249 20.276 26.566 1.00 0.00 O ATOM 70 CB THR A 6 43.976 20.411 28.351 1.00 0.00 C ATOM 71 OG1 THR A 6 45.161 19.827 28.850 1.00 0.00 O ATOM 72 CG2 THR A 6 42.918 20.231 29.436 1.00 0.00 C ATOM 0 H THR A 6 45.551 20.119 26.415 1.00 0.00 H new ATOM 0 HA THR A 6 43.212 18.788 27.184 1.00 0.00 H new ATOM 0 HB THR A 6 44.122 21.470 28.137 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.455 20.315 29.647 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.270 20.678 30.365 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.993 20.718 29.127 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.734 19.168 29.592 1.00 0.00 H new ATOM 80 N CYS A 7 42.707 21.731 25.688 1.00 0.00 N ATOM 81 CA CYS A 7 41.687 22.578 25.047 1.00 0.00 C ATOM 82 C CYS A 7 40.924 21.792 23.948 1.00 0.00 C ATOM 83 O CYS A 7 39.699 21.875 23.910 1.00 0.00 O ATOM 84 CB CYS A 7 42.325 23.856 24.498 1.00 0.00 C ATOM 85 SG CYS A 7 43.132 24.889 25.759 1.00 0.00 S ATOM 0 H CYS A 7 43.662 22.056 25.537 1.00 0.00 H new ATOM 0 HA CYS A 7 40.953 22.871 25.798 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.061 23.585 23.741 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.557 24.446 23.998 1.00 0.00 H new ATOM 0 HG CYS A 7 44.194 24.284 26.201 1.00 0.00 H new ATOM 90 N VAL A 8 41.609 21.023 23.080 1.00 0.00 N ATOM 91 CA VAL A 8 40.931 20.222 22.045 1.00 0.00 C ATOM 92 C VAL A 8 40.105 19.123 22.738 1.00 0.00 C ATOM 93 O VAL A 8 38.972 18.918 22.337 1.00 0.00 O ATOM 94 CB VAL A 8 41.886 19.620 20.988 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.096 18.861 19.914 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.656 20.723 20.251 1.00 0.00 C ATOM 0 H VAL A 8 42.626 20.940 23.075 1.00 0.00 H new ATOM 0 HA VAL A 8 40.282 20.893 21.483 1.00 0.00 H new ATOM 0 HB VAL A 8 42.566 18.958 21.524 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.786 18.445 19.180 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.532 18.053 20.380 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.407 19.545 19.418 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.320 20.272 19.514 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.951 21.385 19.748 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.245 21.296 20.967 1.00 0.00 H new ATOM 106 N LEU A 9 40.628 18.458 23.790 1.00 0.00 N ATOM 107 CA LEU A 9 39.875 17.430 24.543 1.00 0.00 C ATOM 108 C LEU A 9 38.599 18.072 25.106 1.00 0.00 C ATOM 109 O LEU A 9 37.521 17.505 24.966 1.00 0.00 O ATOM 110 CB LEU A 9 40.750 16.817 25.644 1.00 0.00 C ATOM 111 CG LEU A 9 41.865 15.889 25.134 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.828 15.579 26.278 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.312 14.565 24.600 1.00 0.00 C ATOM 0 H LEU A 9 41.573 18.615 24.139 1.00 0.00 H new ATOM 0 HA LEU A 9 39.590 16.611 23.882 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.202 17.623 26.221 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.112 16.255 26.326 1.00 0.00 H new ATOM 0 HG LEU A 9 42.372 16.406 24.319 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.620 14.921 25.919 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.266 16.507 26.646 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.287 15.088 27.086 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.135 13.941 24.251 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.777 14.047 25.396 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.630 14.763 23.773 1.00 0.00 H new ATOM 125 N GLY A 10 38.705 19.276 25.675 1.00 0.00 N ATOM 126 CA GLY A 10 37.578 20.034 26.231 1.00 0.00 C ATOM 127 C GLY A 10 36.535 20.299 25.120 1.00 0.00 C ATOM 128 O GLY A 10 35.343 20.156 25.348 1.00 0.00 O ATOM 0 H GLY A 10 39.597 19.763 25.764 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.120 19.478 27.049 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.931 20.978 26.646 1.00 0.00 H new ATOM 132 N LYS A 11 36.993 20.664 23.906 1.00 0.00 N ATOM 133 CA LYS A 11 36.108 20.891 22.742 1.00 0.00 C ATOM 134 C LYS A 11 35.445 19.568 22.339 1.00 0.00 C ATOM 135 O LYS A 11 34.246 19.590 22.141 1.00 0.00 O ATOM 136 CB LYS A 11 36.847 21.566 21.577 1.00 0.00 C ATOM 137 CG LYS A 11 36.597 23.084 21.526 1.00 0.00 C ATOM 138 CD LYS A 11 35.140 23.400 21.142 1.00 0.00 C ATOM 139 CE LYS A 11 34.866 24.897 20.972 1.00 0.00 C ATOM 140 NZ LYS A 11 33.417 25.103 20.724 1.00 0.00 N ATOM 0 H LYS A 11 37.982 20.810 23.703 1.00 0.00 H new ATOM 0 HA LYS A 11 35.323 21.591 23.027 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.917 21.379 21.672 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.527 21.116 20.637 1.00 0.00 H new ATOM 0 HG2 LYS A 11 36.823 23.524 22.497 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.273 23.542 20.804 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.898 22.886 20.212 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.476 23.001 21.909 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.175 25.439 21.866 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.449 25.294 20.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.226 26.119 20.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.137 24.597 19.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 32.871 24.738 21.531 1.00 0.00 H new ATOM 154 N LEU A 12 36.175 18.450 22.253 1.00 0.00 N ATOM 155 CA LEU A 12 35.606 17.131 21.901 1.00 0.00 C ATOM 156 C LEU A 12 34.489 16.807 22.910 1.00 0.00 C ATOM 157 O LEU A 12 33.376 16.489 22.512 1.00 0.00 O ATOM 158 CB LEU A 12 36.687 16.059 21.863 1.00 0.00 C ATOM 159 CG LEU A 12 37.682 16.193 20.705 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.866 15.250 20.923 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.059 15.852 19.349 1.00 0.00 C ATOM 0 H LEU A 12 37.180 18.428 22.425 1.00 0.00 H new ATOM 0 HA LEU A 12 35.180 17.157 20.898 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.239 16.085 22.803 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.208 15.082 21.801 1.00 0.00 H new ATOM 0 HG LEU A 12 37.999 17.236 20.691 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.569 15.351 20.096 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.366 15.504 21.857 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.508 14.222 20.971 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.809 15.964 18.566 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.699 14.823 19.362 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.225 16.526 19.152 1.00 0.00 H new ATOM 173 N SER A 13 34.733 16.995 24.222 1.00 0.00 N ATOM 174 CA SER A 13 33.726 16.770 25.287 1.00 0.00 C ATOM 175 C SER A 13 32.557 17.758 25.146 1.00 0.00 C ATOM 176 O SER A 13 31.400 17.386 25.355 1.00 0.00 O ATOM 177 CB SER A 13 34.341 16.946 26.680 1.00 0.00 C ATOM 178 OG SER A 13 35.263 15.926 26.951 1.00 0.00 O ATOM 0 H SER A 13 35.636 17.308 24.578 1.00 0.00 H new ATOM 0 HA SER A 13 33.366 15.747 25.176 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.835 17.915 26.744 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.553 16.940 27.433 1.00 0.00 H new ATOM 0 HG SER A 13 35.645 16.059 27.844 1.00 0.00 H new