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= 0.903 X(o=1.7,f=1.2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.781 USER MOD Single : A 7 CYS SG : rot 64:sc= 0.237 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 46.144 25.614 27.797 1.00 0.00 N ATOM 23 CA ASN A 3 46.829 24.436 27.255 1.00 0.00 C ATOM 24 C ASN A 3 46.075 23.847 26.041 1.00 0.00 C ATOM 25 O ASN A 3 45.024 23.229 26.201 1.00 0.00 O ATOM 26 CB ASN A 3 47.066 23.399 28.362 1.00 0.00 C ATOM 27 CG ASN A 3 47.931 22.268 27.835 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.049 22.476 27.383 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.430 21.058 27.839 1.00 0.00 N ATOM 0 HA ASN A 3 47.806 24.745 26.883 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.551 23.871 29.217 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.112 23.005 28.714 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.973 20.280 27.463 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.497 20.893 28.218 1.00 0.00 H new ATOM 36 N LEU A 4 46.630 24.025 24.839 1.00 0.00 N ATOM 37 CA LEU A 4 46.091 23.611 23.531 1.00 0.00 C ATOM 38 C LEU A 4 45.393 22.237 23.510 1.00 0.00 C ATOM 39 O LEU A 4 44.203 22.165 23.199 1.00 0.00 O ATOM 40 CB LEU A 4 47.198 23.701 22.461 1.00 0.00 C ATOM 41 CG LEU A 4 47.867 25.081 22.310 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.007 24.991 21.294 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.891 26.161 21.840 1.00 0.00 C ATOM 0 H LEU A 4 47.530 24.494 24.742 1.00 0.00 H new ATOM 0 HA LEU A 4 45.289 24.313 23.302 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.969 22.968 22.698 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.773 23.416 21.499 1.00 0.00 H new ATOM 0 HG LEU A 4 48.236 25.361 23.296 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.479 25.968 21.189 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.745 24.267 21.639 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.611 24.674 20.329 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.416 27.112 21.751 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.479 25.882 20.870 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.082 26.260 22.563 1.00 0.00 H new ATOM 55 N SER A 5 46.090 21.145 23.863 1.00 0.00 N ATOM 56 CA SER A 5 45.490 19.793 23.893 1.00 0.00 C ATOM 57 C SER A 5 44.272 19.699 24.819 1.00 0.00 C ATOM 58 O SER A 5 43.270 19.084 24.454 1.00 0.00 O ATOM 59 CB SER A 5 46.523 18.719 24.242 1.00 0.00 C ATOM 60 OG SER A 5 47.169 19.005 25.465 1.00 0.00 O ATOM 0 H SER A 5 47.073 21.168 24.133 1.00 0.00 H new ATOM 0 HA SER A 5 45.133 19.605 22.880 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.033 17.747 24.306 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.263 18.651 23.445 1.00 0.00 H new ATOM 0 HG SER A 5 47.822 18.301 25.663 1.00 0.00 H new ATOM 66 N THR A 6 44.316 20.346 25.989 1.00 0.00 N ATOM 67 CA THR A 6 43.193 20.382 26.938 1.00 0.00 C ATOM 68 C THR A 6 41.998 21.107 26.309 1.00 0.00 C ATOM 69 O THR A 6 40.862 20.681 26.512 1.00 0.00 O ATOM 70 CB THR A 6 43.587 21.060 28.261 1.00 0.00 C ATOM 71 OG1 THR A 6 44.757 20.464 28.774 1.00 0.00 O ATOM 72 CG2 THR A 6 42.518 20.928 29.345 1.00 0.00 C ATOM 0 H THR A 6 45.136 20.863 26.308 1.00 0.00 H new ATOM 0 HA THR A 6 42.915 19.353 27.164 1.00 0.00 H new ATOM 0 HB THR A 6 43.727 22.115 28.024 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.005 20.901 29.616 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.857 21.427 30.253 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.592 21.389 29.001 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.341 19.873 29.555 1.00 0.00 H new ATOM 80 N CYS A 7 42.231 22.159 25.521 1.00 0.00 N ATOM 81 CA CYS A 7 41.151 22.871 24.827 1.00 0.00 C ATOM 82 C CYS A 7 40.494 21.970 23.760 1.00 0.00 C ATOM 83 O CYS A 7 39.272 21.975 23.646 1.00 0.00 O ATOM 84 CB CYS A 7 41.663 24.194 24.242 1.00 0.00 C ATOM 85 SG CYS A 7 42.447 25.288 25.455 1.00 0.00 S ATOM 0 H CYS A 7 43.161 22.539 25.346 1.00 0.00 H new ATOM 0 HA CYS A 7 40.375 23.120 25.550 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.379 23.975 23.450 1.00 0.00 H new ATOM 0 HB3 CYS A 7 40.828 24.721 23.780 1.00 0.00 H new ATOM 0 HG CYS A 7 43.514 24.717 25.929 1.00 0.00 H new ATOM 90 N VAL A 8 41.276 21.156 23.031 1.00 0.00 N ATOM 91 CA VAL A 8 40.755 20.209 22.015 1.00 0.00 C ATOM 92 C VAL A 8 39.897 19.151 22.730 1.00 0.00 C ATOM 93 O VAL A 8 38.777 18.892 22.299 1.00 0.00 O ATOM 94 CB VAL A 8 41.871 19.570 21.175 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.324 18.518 20.198 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.592 20.634 20.333 1.00 0.00 C ATOM 0 H VAL A 8 42.291 21.132 23.126 1.00 0.00 H new ATOM 0 HA VAL A 8 40.140 20.759 21.302 1.00 0.00 H new ATOM 0 HB VAL A 8 42.553 19.099 21.883 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.147 18.092 19.624 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.824 17.727 20.757 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.613 18.988 19.518 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.379 20.161 19.745 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.878 21.114 19.664 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.032 21.383 20.992 1.00 0.00 H new ATOM 106 N LEU A 9 40.398 18.585 23.833 1.00 0.00 N ATOM 107 CA LEU A 9 39.665 17.593 24.641 1.00 0.00 C ATOM 108 C LEU A 9 38.365 18.235 25.177 1.00 0.00 C ATOM 109 O LEU A 9 37.303 17.624 25.088 1.00 0.00 O ATOM 110 CB LEU A 9 40.553 17.074 25.784 1.00 0.00 C ATOM 111 CG LEU A 9 41.643 16.103 25.315 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.687 15.924 26.420 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.071 14.724 24.975 1.00 0.00 C ATOM 0 H LEU A 9 41.327 18.800 24.196 1.00 0.00 H new ATOM 0 HA LEU A 9 39.398 16.736 24.022 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.022 17.922 26.283 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.926 16.575 26.523 1.00 0.00 H new ATOM 0 HG LEU A 9 42.091 16.531 24.418 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.460 15.233 26.082 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.139 16.888 26.653 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.207 15.523 27.313 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.876 14.067 24.647 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.594 14.300 25.859 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.335 14.822 24.177 1.00 0.00 H new ATOM 125 N GLY A 10 38.441 19.490 25.636 1.00 0.00 N ATOM 126 CA GLY A 10 37.298 20.260 26.121 1.00 0.00 C ATOM 127 C GLY A 10 36.263 20.409 25.005 1.00 0.00 C ATOM 128 O GLY A 10 35.071 20.238 25.246 1.00 0.00 O ATOM 0 H GLY A 10 39.320 20.006 25.680 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.850 19.761 26.981 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.627 21.243 26.458 1.00 0.00 H new ATOM 132 N LYS A 11 36.696 20.689 23.763 1.00 0.00 N ATOM 133 CA LYS A 11 35.804 20.803 22.599 1.00 0.00 C ATOM 134 C LYS A 11 35.165 19.455 22.295 1.00 0.00 C ATOM 135 O LYS A 11 33.963 19.429 22.074 1.00 0.00 O ATOM 136 CB LYS A 11 36.526 21.382 21.370 1.00 0.00 C ATOM 137 CG LYS A 11 36.585 22.913 21.426 1.00 0.00 C ATOM 138 CD LYS A 11 35.226 23.577 21.142 1.00 0.00 C ATOM 139 CE LYS A 11 35.351 25.076 21.415 1.00 0.00 C ATOM 140 NZ LYS A 11 34.054 25.776 21.290 1.00 0.00 N ATOM 0 H LYS A 11 37.679 20.843 23.539 1.00 0.00 H new ATOM 0 HA LYS A 11 35.013 21.510 22.849 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.537 20.979 21.317 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.010 21.069 20.462 1.00 0.00 H new ATOM 0 HG2 LYS A 11 36.936 23.222 22.411 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.316 23.270 20.701 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.929 23.404 20.108 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.452 23.140 21.773 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.750 25.229 22.418 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.066 25.512 20.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.186 26.789 21.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.685 25.653 20.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.378 25.379 21.973 1.00 0.00 H new ATOM 154 N LEU A 12 35.905 18.337 22.312 1.00 0.00 N ATOM 155 CA LEU A 12 35.333 17.001 22.084 1.00 0.00 C ATOM 156 C LEU A 12 34.194 16.754 23.076 1.00 0.00 C ATOM 157 O LEU A 12 33.084 16.422 22.666 1.00 0.00 O ATOM 158 CB LEU A 12 36.430 15.917 22.155 1.00 0.00 C ATOM 159 CG LEU A 12 37.358 15.901 20.932 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.600 15.057 21.229 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.672 15.301 19.700 1.00 0.00 C ATOM 0 H LEU A 12 36.911 18.332 22.483 1.00 0.00 H new ATOM 0 HA LEU A 12 34.913 16.948 21.080 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.028 16.075 23.052 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.958 14.940 22.255 1.00 0.00 H new ATOM 0 HG LEU A 12 37.625 16.937 20.725 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.253 15.051 20.356 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.134 15.482 22.079 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.299 14.036 21.464 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.364 15.309 18.858 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.373 14.275 19.914 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.790 15.892 19.451 1.00 0.00 H new ATOM 173 N SER A 13 34.424 17.007 24.371 1.00 0.00 N ATOM 174 CA SER A 13 33.401 16.879 25.421 1.00 0.00 C ATOM 175 C SER A 13 32.224 17.831 25.214 1.00 0.00 C ATOM 176 O SER A 13 31.068 17.436 25.366 1.00 0.00 O ATOM 177 CB SER A 13 34.011 17.147 26.802 1.00 0.00 C ATOM 178 OG SER A 13 34.998 16.182 27.087 1.00 0.00 O ATOM 0 H SER A 13 35.332 17.309 24.724 1.00 0.00 H new ATOM 0 HA SER A 13 33.028 15.857 25.361 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.448 18.145 26.828 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.232 17.119 27.564 1.00 0.00 H new ATOM 0 HG SER A 13 35.385 16.360 27.970 1.00 0.00 H new