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= 0.614 X(o=1.2,f=0.93) USER MOD Set 1.2: A 6 THR OG1 : rot -170:sc= 0.55 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 61:sc= 0.311 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 46.333 26.403 25.228 1.00 0.00 N ATOM 23 CA ASN A 3 47.109 25.152 25.403 1.00 0.00 C ATOM 24 C ASN A 3 46.443 24.037 24.587 1.00 0.00 C ATOM 25 O ASN A 3 45.354 23.602 24.934 1.00 0.00 O ATOM 26 CB ASN A 3 47.218 24.777 26.874 1.00 0.00 C ATOM 27 CG ASN A 3 48.062 23.517 27.057 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.105 23.386 26.449 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.601 22.536 27.798 1.00 0.00 N ATOM 0 HA ASN A 3 48.126 25.301 25.040 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.663 25.601 27.431 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.222 24.615 27.286 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.119 21.660 27.864 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.725 22.650 28.307 1.00 0.00 H new ATOM 36 N LEU A 4 47.065 23.625 23.479 1.00 0.00 N ATOM 37 CA LEU A 4 46.598 22.612 22.536 1.00 0.00 C ATOM 38 C LEU A 4 45.808 21.413 23.098 1.00 0.00 C ATOM 39 O LEU A 4 44.639 21.248 22.743 1.00 0.00 O ATOM 40 CB LEU A 4 47.769 22.159 21.616 1.00 0.00 C ATOM 41 CG LEU A 4 48.339 23.288 20.729 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.633 22.826 20.063 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.369 23.714 19.624 1.00 0.00 C ATOM 0 H LEU A 4 47.965 24.017 23.201 1.00 0.00 H new ATOM 0 HA LEU A 4 45.829 23.127 21.960 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.571 21.757 22.236 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.423 21.347 20.976 1.00 0.00 H new ATOM 0 HG LEU A 4 48.514 24.139 21.387 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.028 23.628 19.440 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.364 22.568 20.829 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.432 21.951 19.444 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.820 24.510 19.031 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.152 22.861 18.981 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.443 24.075 20.072 1.00 0.00 H new ATOM 55 N SER A 5 46.399 20.590 23.981 1.00 0.00 N ATOM 56 CA SER A 5 45.716 19.405 24.538 1.00 0.00 C ATOM 57 C SER A 5 44.432 19.778 25.291 1.00 0.00 C ATOM 58 O SER A 5 43.385 19.164 25.078 1.00 0.00 O ATOM 59 CB SER A 5 46.667 18.592 25.430 1.00 0.00 C ATOM 60 OG SER A 5 47.264 19.403 26.426 1.00 0.00 O ATOM 0 H SER A 5 47.350 20.722 24.326 1.00 0.00 H new ATOM 0 HA SER A 5 45.419 18.779 23.696 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.117 17.778 25.903 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.444 18.137 24.816 1.00 0.00 H new ATOM 0 HG SER A 5 47.862 18.857 26.978 1.00 0.00 H new ATOM 66 N THR A 6 44.480 20.823 26.115 1.00 0.00 N ATOM 67 CA THR A 6 43.311 21.347 26.864 1.00 0.00 C ATOM 68 C THR A 6 42.244 21.874 25.901 1.00 0.00 C ATOM 69 O THR A 6 41.056 21.630 26.100 1.00 0.00 O ATOM 70 CB THR A 6 43.743 22.424 27.861 1.00 0.00 C ATOM 71 OG1 THR A 6 44.883 22.005 28.586 1.00 0.00 O ATOM 72 CG2 THR A 6 42.670 22.702 28.912 1.00 0.00 C ATOM 0 H THR A 6 45.338 21.345 26.292 1.00 0.00 H new ATOM 0 HA THR A 6 42.871 20.528 27.432 1.00 0.00 H new ATOM 0 HB THR A 6 43.938 23.315 27.263 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.051 22.630 29.322 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.023 23.473 29.597 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.759 23.042 28.420 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.462 21.789 29.470 1.00 0.00 H new ATOM 80 N CYS A 7 42.649 22.559 24.820 1.00 0.00 N ATOM 81 CA CYS A 7 41.724 23.075 23.812 1.00 0.00 C ATOM 82 C CYS A 7 40.991 21.935 23.084 1.00 0.00 C ATOM 83 O CYS A 7 39.789 22.055 22.855 1.00 0.00 O ATOM 84 CB CYS A 7 42.484 23.912 22.781 1.00 0.00 C ATOM 85 SG CYS A 7 43.279 25.423 23.416 1.00 0.00 S ATOM 0 H CYS A 7 43.628 22.768 24.625 1.00 0.00 H new ATOM 0 HA CYS A 7 40.988 23.692 24.328 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.251 23.285 22.326 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.791 24.194 21.988 1.00 0.00 H new ATOM 0 HG CYS A 7 44.162 25.104 24.316 1.00 0.00 H new ATOM 90 N VAL A 8 41.681 20.839 22.759 1.00 0.00 N ATOM 91 CA VAL A 8 41.079 19.642 22.139 1.00 0.00 C ATOM 92 C VAL A 8 40.019 19.045 23.071 1.00 0.00 C ATOM 93 O VAL A 8 38.899 18.796 22.611 1.00 0.00 O ATOM 94 CB VAL A 8 42.144 18.608 21.735 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.546 17.262 21.305 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.961 19.134 20.552 1.00 0.00 C ATOM 0 H VAL A 8 42.685 20.750 22.918 1.00 0.00 H new ATOM 0 HA VAL A 8 40.586 19.945 21.215 1.00 0.00 H new ATOM 0 HB VAL A 8 42.759 18.453 22.621 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.349 16.577 21.033 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.972 16.839 22.129 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.891 17.412 20.447 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.713 18.396 20.272 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.299 19.317 19.705 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.454 20.064 20.835 1.00 0.00 H new ATOM 106 N LEU A 9 40.331 18.850 24.364 1.00 0.00 N ATOM 107 CA LEU A 9 39.382 18.336 25.359 1.00 0.00 C ATOM 108 C LEU A 9 38.125 19.233 25.391 1.00 0.00 C ATOM 109 O LEU A 9 37.005 18.723 25.354 1.00 0.00 O ATOM 110 CB LEU A 9 40.074 18.232 26.723 1.00 0.00 C ATOM 111 CG LEU A 9 41.038 17.032 26.836 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.014 17.245 27.991 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.279 15.730 27.083 1.00 0.00 C ATOM 0 H LEU A 9 41.255 19.047 24.747 1.00 0.00 H new ATOM 0 HA LEU A 9 39.052 17.333 25.089 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.628 19.152 26.911 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.315 18.152 27.501 1.00 0.00 H new ATOM 0 HG LEU A 9 41.577 16.960 25.892 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.688 16.391 28.060 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.593 18.152 27.816 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.458 17.344 28.923 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.987 14.905 27.158 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.714 15.809 28.012 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.593 15.546 26.256 1.00 0.00 H new ATOM 125 N GLY A 10 38.306 20.558 25.463 1.00 0.00 N ATOM 126 CA GLY A 10 37.203 21.524 25.506 1.00 0.00 C ATOM 127 C GLY A 10 36.338 21.434 24.237 1.00 0.00 C ATOM 128 O GLY A 10 35.129 21.233 24.345 1.00 0.00 O ATOM 0 H GLY A 10 39.229 20.992 25.493 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.586 21.337 26.385 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.603 22.533 25.606 1.00 0.00 H new ATOM 132 N LYS A 11 36.954 21.512 23.049 1.00 0.00 N ATOM 133 CA LYS A 11 36.251 21.395 21.752 1.00 0.00 C ATOM 134 C LYS A 11 35.518 20.050 21.601 1.00 0.00 C ATOM 135 O LYS A 11 34.405 20.063 21.077 1.00 0.00 O ATOM 136 CB LYS A 11 37.226 21.640 20.564 1.00 0.00 C ATOM 137 CG LYS A 11 37.689 23.103 20.413 1.00 0.00 C ATOM 138 CD LYS A 11 36.611 24.116 19.969 1.00 0.00 C ATOM 139 CE LYS A 11 35.997 23.884 18.574 1.00 0.00 C ATOM 140 NZ LYS A 11 36.956 24.097 17.451 1.00 0.00 N ATOM 0 H LYS A 11 37.959 21.659 22.954 1.00 0.00 H new ATOM 0 HA LYS A 11 35.488 22.173 21.734 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.103 21.005 20.692 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.739 21.328 19.640 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.097 23.434 21.368 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.505 23.132 19.690 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.806 24.105 20.704 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.049 25.114 19.990 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.611 22.866 18.522 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.147 24.554 18.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.474 23.924 16.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.307 25.076 17.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.756 23.440 17.549 1.00 0.00 H new ATOM 154 N LEU A 12 36.085 18.944 22.107 1.00 0.00 N ATOM 155 CA LEU A 12 35.461 17.625 22.085 1.00 0.00 C ATOM 156 C LEU A 12 34.165 17.670 22.903 1.00 0.00 C ATOM 157 O LEU A 12 33.104 17.348 22.356 1.00 0.00 O ATOM 158 CB LEU A 12 36.471 16.576 22.630 1.00 0.00 C ATOM 159 CG LEU A 12 35.945 15.128 22.595 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.958 14.559 21.173 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.822 14.240 23.477 1.00 0.00 C ATOM 0 H LEU A 12 37.005 18.948 22.548 1.00 0.00 H new ATOM 0 HA LEU A 12 35.199 17.333 21.068 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.390 16.633 22.046 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.729 16.834 23.657 1.00 0.00 H new ATOM 0 HG LEU A 12 34.918 15.142 22.960 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.581 13.537 21.187 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.325 15.171 20.530 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.978 14.564 20.788 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.447 13.217 23.450 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.848 14.261 23.108 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.798 14.608 24.503 1.00 0.00 H new ATOM 173 N SER A 13 34.234 18.156 24.157 1.00 0.00 N ATOM 174 CA SER A 13 33.062 18.304 25.027 1.00 0.00 C ATOM 175 C SER A 13 32.042 19.274 24.428 1.00 0.00 C ATOM 176 O SER A 13 30.846 19.010 24.507 1.00 0.00 O ATOM 177 CB SER A 13 33.478 18.790 26.425 1.00 0.00 C ATOM 178 OG SER A 13 34.207 17.763 27.065 1.00 0.00 O ATOM 0 H SER A 13 35.107 18.456 24.591 1.00 0.00 H new ATOM 0 HA SER A 13 32.597 17.322 25.114 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.086 19.691 26.346 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.597 19.050 27.012 1.00 0.00 H new ATOM 0 HG SER A 13 34.479 18.062 27.958 1.00 0.00 H new