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= 0.836 X(o=1.6,f=1.6) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0729 USER MOD Set 1.3: A 6 THR OG1 : rot 177:sc= 0.677 USER MOD Single : A 7 CYS SG : rot 74:sc= 0.251 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 67:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.041 25.653 24.694 1.00 0.00 N ATOM 23 CA ASN A 3 47.644 24.339 24.996 1.00 0.00 C ATOM 24 C ASN A 3 46.916 23.227 24.236 1.00 0.00 C ATOM 25 O ASN A 3 45.704 23.073 24.374 1.00 0.00 O ATOM 26 CB ASN A 3 47.605 24.057 26.512 1.00 0.00 C ATOM 27 CG ASN A 3 48.005 22.613 26.807 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.976 22.088 26.288 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.217 21.892 27.567 1.00 0.00 N ATOM 0 HA ASN A 3 48.685 24.361 24.673 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.279 24.739 27.030 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.603 24.247 26.896 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.419 20.904 27.719 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.402 22.319 28.007 1.00 0.00 H new ATOM 36 N LEU A 4 47.667 22.443 23.456 1.00 0.00 N ATOM 37 CA LEU A 4 47.219 21.310 22.626 1.00 0.00 C ATOM 38 C LEU A 4 46.074 20.473 23.234 1.00 0.00 C ATOM 39 O LEU A 4 44.968 20.460 22.686 1.00 0.00 O ATOM 40 CB LEU A 4 48.438 20.431 22.273 1.00 0.00 C ATOM 41 CG LEU A 4 49.375 21.062 21.226 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.776 20.458 21.321 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.850 20.832 19.807 1.00 0.00 C ATOM 0 H LEU A 4 48.674 22.590 23.380 1.00 0.00 H new ATOM 0 HA LEU A 4 46.783 21.736 21.722 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.006 20.231 23.182 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.085 19.470 21.899 1.00 0.00 H new ATOM 0 HG LEU A 4 49.414 22.131 21.433 1.00 0.00 H new ATOM 0 HD11 LEU A 4 51.422 20.918 20.573 1.00 0.00 H new ATOM 0 HD12 LEU A 4 51.185 20.641 22.315 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.722 19.384 21.143 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.531 21.288 19.089 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.782 19.762 19.613 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.862 21.282 19.707 1.00 0.00 H new ATOM 55 N SER A 5 46.326 19.760 24.342 1.00 0.00 N ATOM 56 CA SER A 5 45.327 18.878 24.971 1.00 0.00 C ATOM 57 C SER A 5 44.063 19.639 25.399 1.00 0.00 C ATOM 58 O SER A 5 42.953 19.220 25.064 1.00 0.00 O ATOM 59 CB SER A 5 45.923 18.103 26.153 1.00 0.00 C ATOM 60 OG SER A 5 46.439 18.952 27.164 1.00 0.00 O ATOM 0 H SER A 5 47.223 19.777 24.827 1.00 0.00 H new ATOM 0 HA SER A 5 45.029 18.158 24.209 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.156 17.459 26.583 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.719 17.452 25.790 1.00 0.00 H new ATOM 0 HG SER A 5 46.804 18.408 27.893 1.00 0.00 H new ATOM 66 N THR A 6 44.216 20.782 26.086 1.00 0.00 N ATOM 67 CA THR A 6 43.089 21.614 26.536 1.00 0.00 C ATOM 68 C THR A 6 42.289 22.209 25.369 1.00 0.00 C ATOM 69 O THR A 6 41.064 22.274 25.460 1.00 0.00 O ATOM 70 CB THR A 6 43.556 22.732 27.484 1.00 0.00 C ATOM 71 OG1 THR A 6 44.522 22.241 28.389 1.00 0.00 O ATOM 72 CG2 THR A 6 42.413 23.261 28.345 1.00 0.00 C ATOM 0 H THR A 6 45.128 21.156 26.346 1.00 0.00 H new ATOM 0 HA THR A 6 42.423 20.947 27.083 1.00 0.00 H new ATOM 0 HB THR A 6 43.955 23.520 26.846 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.845 22.975 28.952 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.785 24.049 29.000 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.630 23.663 27.703 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.006 22.449 28.948 1.00 0.00 H new ATOM 80 N CYS A 7 42.936 22.580 24.254 1.00 0.00 N ATOM 81 CA CYS A 7 42.249 23.098 23.066 1.00 0.00 C ATOM 82 C CYS A 7 41.340 22.018 22.475 1.00 0.00 C ATOM 83 O CYS A 7 40.158 22.280 22.234 1.00 0.00 O ATOM 84 CB CYS A 7 43.265 23.590 22.030 1.00 0.00 C ATOM 85 SG CYS A 7 44.141 25.104 22.498 1.00 0.00 S ATOM 0 H CYS A 7 43.950 22.529 24.153 1.00 0.00 H new ATOM 0 HA CYS A 7 41.630 23.947 23.357 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.997 22.801 21.854 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.748 23.761 21.086 1.00 0.00 H new ATOM 0 HG CYS A 7 45.016 24.832 23.420 1.00 0.00 H new ATOM 90 N VAL A 8 41.856 20.790 22.309 1.00 0.00 N ATOM 91 CA VAL A 8 41.076 19.645 21.809 1.00 0.00 C ATOM 92 C VAL A 8 39.928 19.370 22.786 1.00 0.00 C ATOM 93 O VAL A 8 38.786 19.354 22.345 1.00 0.00 O ATOM 94 CB VAL A 8 41.954 18.398 21.588 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.118 17.164 21.224 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.944 18.634 20.440 1.00 0.00 C ATOM 0 H VAL A 8 42.828 20.562 22.518 1.00 0.00 H new ATOM 0 HA VAL A 8 40.665 19.893 20.830 1.00 0.00 H new ATOM 0 HB VAL A 8 42.478 18.221 22.527 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.777 16.308 21.077 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.417 16.948 22.031 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.565 17.358 20.305 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.556 17.743 20.298 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.394 18.846 19.523 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.587 19.481 20.682 1.00 0.00 H new ATOM 106 N LEU A 9 40.208 19.248 24.093 1.00 0.00 N ATOM 107 CA LEU A 9 39.217 19.038 25.161 1.00 0.00 C ATOM 108 C LEU A 9 38.086 20.088 25.081 1.00 0.00 C ATOM 109 O LEU A 9 36.910 19.738 25.239 1.00 0.00 O ATOM 110 CB LEU A 9 39.956 19.046 26.510 1.00 0.00 C ATOM 111 CG LEU A 9 39.074 18.714 27.733 1.00 0.00 C ATOM 112 CD1 LEU A 9 38.688 17.232 27.759 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.848 19.040 29.007 1.00 0.00 C ATOM 0 H LEU A 9 41.163 19.294 24.448 1.00 0.00 H new ATOM 0 HA LEU A 9 38.725 18.072 25.045 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.775 18.328 26.464 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.403 20.029 26.658 1.00 0.00 H new ATOM 0 HG LEU A 9 38.163 19.308 27.667 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.067 17.033 28.633 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.132 16.985 26.855 1.00 0.00 H new ATOM 0 HD13 LEU A 9 39.590 16.622 27.808 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.232 18.808 29.876 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.761 18.445 29.040 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.104 20.099 29.016 1.00 0.00 H new ATOM 125 N GLY A 10 38.437 21.357 24.840 1.00 0.00 N ATOM 126 CA GLY A 10 37.481 22.461 24.704 1.00 0.00 C ATOM 127 C GLY A 10 36.529 22.225 23.530 1.00 0.00 C ATOM 128 O GLY A 10 35.323 22.243 23.728 1.00 0.00 O ATOM 0 H GLY A 10 39.408 21.649 24.732 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.908 22.565 25.625 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.020 23.397 24.556 1.00 0.00 H new ATOM 132 N LYS A 11 37.055 21.957 22.329 1.00 0.00 N ATOM 133 CA LYS A 11 36.221 21.657 21.138 1.00 0.00 C ATOM 134 C LYS A 11 35.391 20.382 21.355 1.00 0.00 C ATOM 135 O LYS A 11 34.213 20.398 21.028 1.00 0.00 O ATOM 136 CB LYS A 11 37.064 21.528 19.858 1.00 0.00 C ATOM 137 CG LYS A 11 37.922 22.750 19.458 1.00 0.00 C ATOM 138 CD LYS A 11 37.196 24.104 19.444 1.00 0.00 C ATOM 139 CE LYS A 11 35.998 24.198 18.485 1.00 0.00 C ATOM 140 NZ LYS A 11 36.395 24.298 17.054 1.00 0.00 N ATOM 0 H LYS A 11 38.058 21.940 22.146 1.00 0.00 H new ATOM 0 HA LYS A 11 35.545 22.502 21.006 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.728 20.671 19.974 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.392 21.301 19.031 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.765 22.819 20.146 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.335 22.571 18.465 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.850 24.322 20.454 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.914 24.880 19.179 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.365 23.321 18.619 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.397 25.068 18.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.543 24.358 16.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.976 25.149 16.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.944 23.456 16.786 1.00 0.00 H new ATOM 154 N LEU A 12 35.975 19.368 21.991 1.00 0.00 N ATOM 155 CA LEU A 12 35.322 18.089 22.333 1.00 0.00 C ATOM 156 C LEU A 12 34.110 18.344 23.250 1.00 0.00 C ATOM 157 O LEU A 12 33.043 17.809 22.987 1.00 0.00 O ATOM 158 CB LEU A 12 36.372 17.171 22.976 1.00 0.00 C ATOM 159 CG LEU A 12 36.092 15.659 22.833 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.318 15.187 21.392 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.056 14.887 23.734 1.00 0.00 C ATOM 0 H LEU A 12 36.948 19.407 22.296 1.00 0.00 H new ATOM 0 HA LEU A 12 34.935 17.594 21.442 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.344 17.389 22.533 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.444 17.413 24.036 1.00 0.00 H new ATOM 0 HG LEU A 12 35.054 15.479 23.112 1.00 0.00 H new ATOM 0 HD11 LEU A 12 36.113 14.119 21.323 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.650 15.729 20.723 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.352 15.377 21.105 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.865 13.818 23.639 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.082 15.100 23.436 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.908 15.192 24.770 1.00 0.00 H new ATOM 173 N SER A 13 34.271 19.211 24.256 1.00 0.00 N ATOM 174 CA SER A 13 33.216 19.588 25.201 1.00 0.00 C ATOM 175 C SER A 13 32.076 20.322 24.459 1.00 0.00 C ATOM 176 O SER A 13 30.915 19.977 24.630 1.00 0.00 O ATOM 177 CB SER A 13 33.760 20.509 26.304 1.00 0.00 C ATOM 178 OG SER A 13 34.844 19.918 27.005 1.00 0.00 O ATOM 0 H SER A 13 35.158 19.680 24.439 1.00 0.00 H new ATOM 0 HA SER A 13 32.839 18.672 25.657 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.085 21.451 25.862 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.960 20.745 27.006 1.00 0.00 H new ATOM 0 HG SER A 13 35.614 19.832 26.405 1.00 0.00 H new