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= 1.01 X(o=2,f=2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.415 USER MOD Set 1.3: A 6 THR OG1 : rot 175:sc= 0.541 USER MOD Single : A 7 CYS SG : rot 67:sc= 0.34 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 46.970 25.281 27.450 1.00 0.00 N ATOM 23 CA ASN A 3 47.453 23.903 27.315 1.00 0.00 C ATOM 24 C ASN A 3 46.782 23.255 26.088 1.00 0.00 C ATOM 25 O ASN A 3 45.568 23.025 26.080 1.00 0.00 O ATOM 26 CB ASN A 3 47.177 23.098 28.586 1.00 0.00 C ATOM 27 CG ASN A 3 47.511 21.619 28.369 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.490 21.271 27.728 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.663 20.723 28.812 1.00 0.00 N ATOM 0 HA ASN A 3 48.533 23.911 27.170 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.771 23.494 29.410 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.130 23.202 28.869 1.00 0.00 H new ATOM 0 HD21 ASN A 3 46.821 19.733 28.621 1.00 0.00 H new ATOM 0 HD22 ASN A 3 45.846 21.015 29.347 1.00 0.00 H new ATOM 36 N LEU A 4 47.563 22.973 25.037 1.00 0.00 N ATOM 37 CA LEU A 4 47.136 22.342 23.769 1.00 0.00 C ATOM 38 C LEU A 4 46.168 21.158 23.916 1.00 0.00 C ATOM 39 O LEU A 4 45.100 21.159 23.286 1.00 0.00 O ATOM 40 CB LEU A 4 48.356 21.990 22.932 1.00 0.00 C ATOM 41 CG LEU A 4 49.123 23.207 22.410 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.548 22.812 22.018 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.448 23.825 21.184 1.00 0.00 C ATOM 0 H LEU A 4 48.560 23.187 25.042 1.00 0.00 H new ATOM 0 HA LEU A 4 46.538 23.089 23.247 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.030 21.377 23.530 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.040 21.382 22.085 1.00 0.00 H new ATOM 0 HG LEU A 4 49.135 23.939 23.218 1.00 0.00 H new ATOM 0 HD11 LEU A 4 51.080 23.689 21.649 1.00 0.00 H new ATOM 0 HD12 LEU A 4 51.067 22.412 22.889 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.513 22.053 21.236 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.025 24.686 20.846 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.398 23.085 20.385 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.440 24.145 21.446 1.00 0.00 H new ATOM 55 N SER A 5 46.458 20.170 24.793 1.00 0.00 N ATOM 56 CA SER A 5 45.566 19.004 24.987 1.00 0.00 C ATOM 57 C SER A 5 44.199 19.471 25.530 1.00 0.00 C ATOM 58 O SER A 5 43.171 19.061 24.975 1.00 0.00 O ATOM 59 CB SER A 5 46.185 17.917 25.866 1.00 0.00 C ATOM 60 OG SER A 5 46.694 18.401 27.093 1.00 0.00 O ATOM 0 H SER A 5 47.296 20.156 25.374 1.00 0.00 H new ATOM 0 HA SER A 5 45.417 18.540 24.012 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.433 17.155 26.070 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.990 17.431 25.315 1.00 0.00 H new ATOM 0 HG SER A 5 47.073 17.657 27.606 1.00 0.00 H new ATOM 66 N THR A 6 44.164 20.367 26.527 1.00 0.00 N ATOM 67 CA THR A 6 42.917 20.908 27.091 1.00 0.00 C ATOM 68 C THR A 6 42.168 21.756 26.050 1.00 0.00 C ATOM 69 O THR A 6 40.942 21.742 26.036 1.00 0.00 O ATOM 70 CB THR A 6 43.193 21.753 28.353 1.00 0.00 C ATOM 71 OG1 THR A 6 43.872 20.967 29.306 1.00 0.00 O ATOM 72 CG2 THR A 6 41.926 22.254 29.043 1.00 0.00 C ATOM 0 H THR A 6 45.005 20.740 26.968 1.00 0.00 H new ATOM 0 HA THR A 6 42.292 20.060 27.372 1.00 0.00 H new ATOM 0 HB THR A 6 43.774 22.610 28.011 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.119 21.524 30.073 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.197 22.840 29.921 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.358 22.877 28.352 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.317 21.403 29.348 1.00 0.00 H new ATOM 80 N CYS A 7 42.857 22.444 25.129 1.00 0.00 N ATOM 81 CA CYS A 7 42.209 23.226 24.062 1.00 0.00 C ATOM 82 C CYS A 7 41.480 22.301 23.067 1.00 0.00 C ATOM 83 O CYS A 7 40.296 22.513 22.780 1.00 0.00 O ATOM 84 CB CYS A 7 43.240 24.128 23.369 1.00 0.00 C ATOM 85 SG CYS A 7 43.997 25.379 24.457 1.00 0.00 S ATOM 0 H CYS A 7 43.876 22.475 25.101 1.00 0.00 H new ATOM 0 HA CYS A 7 41.450 23.871 24.504 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.029 23.503 22.951 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.758 24.635 22.533 1.00 0.00 H new ATOM 0 HG CYS A 7 44.731 24.788 25.352 1.00 0.00 H new ATOM 90 N VAL A 8 42.150 21.255 22.564 1.00 0.00 N ATOM 91 CA VAL A 8 41.569 20.253 21.646 1.00 0.00 C ATOM 92 C VAL A 8 40.433 19.475 22.330 1.00 0.00 C ATOM 93 O VAL A 8 39.318 19.415 21.801 1.00 0.00 O ATOM 94 CB VAL A 8 42.643 19.290 21.103 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.047 18.212 20.186 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.699 20.037 20.284 1.00 0.00 C ATOM 0 H VAL A 8 43.129 21.074 22.785 1.00 0.00 H new ATOM 0 HA VAL A 8 41.151 20.792 20.796 1.00 0.00 H new ATOM 0 HB VAL A 8 43.089 18.827 21.983 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.842 17.558 19.829 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.317 17.624 20.742 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.558 18.687 19.335 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.442 19.329 19.916 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.221 20.533 19.440 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.188 20.781 20.913 1.00 0.00 H new ATOM 106 N LEU A 9 40.682 18.900 23.515 1.00 0.00 N ATOM 107 CA LEU A 9 39.671 18.171 24.281 1.00 0.00 C ATOM 108 C LEU A 9 38.514 19.075 24.716 1.00 0.00 C ATOM 109 O LEU A 9 37.374 18.630 24.710 1.00 0.00 O ATOM 110 CB LEU A 9 40.308 17.430 25.463 1.00 0.00 C ATOM 111 CG LEU A 9 41.148 16.209 25.025 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.005 15.715 26.186 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.263 15.046 24.564 1.00 0.00 C ATOM 0 H LEU A 9 41.595 18.930 23.968 1.00 0.00 H new ATOM 0 HA LEU A 9 39.236 17.420 23.622 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.942 18.120 26.019 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.523 17.100 26.144 1.00 0.00 H new ATOM 0 HG LEU A 9 41.773 16.536 24.194 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.592 14.855 25.865 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.675 16.512 26.508 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.361 15.425 27.016 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.891 14.207 24.264 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.612 14.738 25.382 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.655 15.365 23.717 1.00 0.00 H new ATOM 125 N GLY A 10 38.757 20.358 25.012 1.00 0.00 N ATOM 126 CA GLY A 10 37.724 21.324 25.400 1.00 0.00 C ATOM 127 C GLY A 10 36.691 21.445 24.283 1.00 0.00 C ATOM 128 O GLY A 10 35.486 21.422 24.519 1.00 0.00 O ATOM 0 H GLY A 10 39.694 20.760 24.988 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.241 21.004 26.323 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.176 22.296 25.598 1.00 0.00 H new ATOM 132 N LYS A 11 37.165 21.554 23.029 1.00 0.00 N ATOM 133 CA LYS A 11 36.310 21.621 21.829 1.00 0.00 C ATOM 134 C LYS A 11 35.512 20.318 21.704 1.00 0.00 C ATOM 135 O LYS A 11 34.298 20.399 21.656 1.00 0.00 O ATOM 136 CB LYS A 11 37.140 21.878 20.560 1.00 0.00 C ATOM 137 CG LYS A 11 37.684 23.311 20.465 1.00 0.00 C ATOM 138 CD LYS A 11 36.612 24.322 20.020 1.00 0.00 C ATOM 139 CE LYS A 11 37.232 25.709 19.794 1.00 0.00 C ATOM 140 NZ LYS A 11 36.286 26.631 19.121 1.00 0.00 N ATOM 0 H LYS A 11 38.162 21.599 22.818 1.00 0.00 H new ATOM 0 HA LYS A 11 35.621 22.459 21.936 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.975 21.178 20.533 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.524 21.673 19.684 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.080 23.610 21.435 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.515 23.334 19.760 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.138 23.976 19.101 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.830 24.387 20.777 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.534 26.133 20.752 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.135 25.610 19.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.740 27.557 18.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.018 26.239 18.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.435 26.745 19.708 1.00 0.00 H new ATOM 154 N LEU A 12 36.169 19.149 21.775 1.00 0.00 N ATOM 155 CA LEU A 12 35.511 17.813 21.716 1.00 0.00 C ATOM 156 C LEU A 12 34.423 17.689 22.809 1.00 0.00 C ATOM 157 O LEU A 12 33.319 17.230 22.529 1.00 0.00 O ATOM 158 CB LEU A 12 36.555 16.717 21.766 1.00 0.00 C ATOM 159 CG LEU A 12 37.378 16.620 20.471 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.656 15.811 20.718 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.590 15.936 19.350 1.00 0.00 C ATOM 0 H LEU A 12 37.182 19.093 21.876 1.00 0.00 H new ATOM 0 HA LEU A 12 34.989 17.700 20.766 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.226 16.899 22.605 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.064 15.762 21.952 1.00 0.00 H new ATOM 0 HG LEU A 12 37.619 17.639 20.168 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.231 15.749 19.794 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.254 16.301 21.486 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.392 14.807 21.050 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.205 15.886 18.451 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.318 14.927 19.660 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.686 16.507 19.140 1.00 0.00 H new ATOM 173 N SER A 13 34.712 18.137 24.060 1.00 0.00 N ATOM 174 CA SER A 13 33.755 18.070 25.167 1.00 0.00 C ATOM 175 C SER A 13 32.556 19.001 24.830 1.00 0.00 C ATOM 176 O SER A 13 31.425 18.613 25.116 1.00 0.00 O ATOM 177 CB SER A 13 34.386 18.546 26.488 1.00 0.00 C ATOM 178 OG SER A 13 35.252 17.527 26.946 1.00 0.00 O ATOM 0 H SER A 13 35.610 18.549 24.315 1.00 0.00 H new ATOM 0 HA SER A 13 33.438 17.035 25.291 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.936 19.475 26.336 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.613 18.751 27.228 1.00 0.00 H new ATOM 0 HG SER A 13 35.669 17.806 27.788 1.00 0.00 H new