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= 1.04 X(o=2.1,f=2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.437 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.606 USER MOD Single : A 7 CYS SG : rot 76:sc= 0.235 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 67:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.922 25.691 25.703 1.00 0.00 N ATOM 23 CA ASN A 3 47.566 24.368 25.855 1.00 0.00 C ATOM 24 C ASN A 3 46.894 23.390 24.880 1.00 0.00 C ATOM 25 O ASN A 3 45.680 23.206 24.943 1.00 0.00 O ATOM 26 CB ASN A 3 47.467 23.848 27.294 1.00 0.00 C ATOM 27 CG ASN A 3 47.842 22.373 27.379 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.792 21.905 26.773 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.048 21.559 28.028 1.00 0.00 N ATOM 0 HA ASN A 3 48.628 24.460 25.627 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.125 24.430 27.939 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.452 23.989 27.664 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.230 20.555 28.020 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.248 21.929 28.541 1.00 0.00 H new ATOM 36 N LEU A 4 47.679 22.755 24.003 1.00 0.00 N ATOM 37 CA LEU A 4 47.222 21.813 22.965 1.00 0.00 C ATOM 38 C LEU A 4 46.167 20.797 23.420 1.00 0.00 C ATOM 39 O LEU A 4 45.076 20.763 22.846 1.00 0.00 O ATOM 40 CB LEU A 4 48.428 21.114 22.312 1.00 0.00 C ATOM 41 CG LEU A 4 49.296 22.015 21.416 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.575 21.278 21.025 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.569 22.412 20.128 1.00 0.00 C ATOM 0 H LEU A 4 48.691 22.886 23.993 1.00 0.00 H new ATOM 0 HA LEU A 4 46.703 22.424 22.227 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.056 20.696 23.099 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.065 20.277 21.716 1.00 0.00 H new ATOM 0 HG LEU A 4 49.520 22.915 21.989 1.00 0.00 H new ATOM 0 HD11 LEU A 4 51.186 21.920 20.391 1.00 0.00 H new ATOM 0 HD12 LEU A 4 51.134 21.018 21.924 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.319 20.369 20.481 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.218 23.048 19.525 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.313 21.515 19.563 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.658 22.956 20.377 1.00 0.00 H new ATOM 55 N SER A 5 46.456 20.007 24.465 1.00 0.00 N ATOM 56 CA SER A 5 45.510 18.993 24.960 1.00 0.00 C ATOM 57 C SER A 5 44.191 19.622 25.407 1.00 0.00 C ATOM 58 O SER A 5 43.140 19.210 24.919 1.00 0.00 O ATOM 59 CB SER A 5 46.120 18.096 26.047 1.00 0.00 C ATOM 60 OG SER A 5 46.655 18.829 27.134 1.00 0.00 O ATOM 0 H SER A 5 47.334 20.050 24.983 1.00 0.00 H new ATOM 0 HA SER A 5 45.286 18.338 24.118 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.356 17.413 26.418 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.907 17.484 25.606 1.00 0.00 H new ATOM 0 HG SER A 5 47.028 18.209 27.795 1.00 0.00 H new ATOM 66 N THR A 6 44.237 20.653 26.257 1.00 0.00 N ATOM 67 CA THR A 6 43.053 21.390 26.733 1.00 0.00 C ATOM 68 C THR A 6 42.269 22.042 25.587 1.00 0.00 C ATOM 69 O THR A 6 41.042 21.992 25.594 1.00 0.00 O ATOM 70 CB THR A 6 43.455 22.458 27.766 1.00 0.00 C ATOM 71 OG1 THR A 6 44.308 21.892 28.739 1.00 0.00 O ATOM 72 CG2 THR A 6 42.265 23.032 28.532 1.00 0.00 C ATOM 0 H THR A 6 45.112 21.008 26.643 1.00 0.00 H new ATOM 0 HA THR A 6 42.398 20.658 27.205 1.00 0.00 H new ATOM 0 HB THR A 6 43.936 23.251 27.193 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.561 22.578 29.391 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.617 23.779 29.244 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.571 23.497 27.831 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.757 22.231 29.068 1.00 0.00 H new ATOM 80 N CYS A 7 42.939 22.629 24.588 1.00 0.00 N ATOM 81 CA CYS A 7 42.295 23.236 23.419 1.00 0.00 C ATOM 82 C CYS A 7 41.492 22.207 22.602 1.00 0.00 C ATOM 83 O CYS A 7 40.306 22.434 22.345 1.00 0.00 O ATOM 84 CB CYS A 7 43.351 23.940 22.548 1.00 0.00 C ATOM 85 SG CYS A 7 44.087 25.425 23.301 1.00 0.00 S ATOM 0 H CYS A 7 43.957 22.696 24.569 1.00 0.00 H new ATOM 0 HA CYS A 7 41.579 23.977 23.774 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.147 23.231 22.321 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.893 24.219 21.599 1.00 0.00 H new ATOM 0 HG CYS A 7 44.942 25.070 24.214 1.00 0.00 H new ATOM 90 N VAL A 8 42.116 21.085 22.200 1.00 0.00 N ATOM 91 CA VAL A 8 41.416 20.016 21.459 1.00 0.00 C ATOM 92 C VAL A 8 40.302 19.389 22.305 1.00 0.00 C ATOM 93 O VAL A 8 39.181 19.283 21.805 1.00 0.00 O ATOM 94 CB VAL A 8 42.397 18.950 20.925 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.666 17.879 20.106 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.444 19.582 19.996 1.00 0.00 C ATOM 0 H VAL A 8 43.103 20.894 22.375 1.00 0.00 H new ATOM 0 HA VAL A 8 40.946 20.477 20.590 1.00 0.00 H new ATOM 0 HB VAL A 8 42.871 18.505 21.800 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.385 17.144 19.745 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.925 17.384 20.734 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.168 18.347 19.257 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.123 18.810 19.634 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.943 20.051 19.149 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.011 20.334 20.545 1.00 0.00 H new ATOM 106 N LEU A 9 40.569 19.056 23.580 1.00 0.00 N ATOM 107 CA LEU A 9 39.554 18.506 24.489 1.00 0.00 C ATOM 108 C LEU A 9 38.382 19.494 24.639 1.00 0.00 C ATOM 109 O LEU A 9 37.229 19.080 24.752 1.00 0.00 O ATOM 110 CB LEU A 9 40.223 18.150 25.836 1.00 0.00 C ATOM 111 CG LEU A 9 39.367 17.267 26.761 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.184 15.857 26.196 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.048 17.137 28.117 1.00 0.00 C ATOM 0 H LEU A 9 41.490 19.161 24.005 1.00 0.00 H new ATOM 0 HA LEU A 9 39.130 17.589 24.080 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.164 17.638 25.635 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.468 19.073 26.361 1.00 0.00 H new ATOM 0 HG LEU A 9 38.391 17.745 26.849 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.574 15.267 26.880 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.689 15.915 25.226 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.158 15.383 26.078 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.440 16.511 28.771 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.030 16.682 27.989 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.162 18.125 28.563 1.00 0.00 H new ATOM 125 N GLY A 10 38.661 20.800 24.574 1.00 0.00 N ATOM 126 CA GLY A 10 37.692 21.887 24.645 1.00 0.00 C ATOM 127 C GLY A 10 36.768 21.852 23.430 1.00 0.00 C ATOM 128 O GLY A 10 35.550 21.850 23.591 1.00 0.00 O ATOM 0 H GLY A 10 39.617 21.139 24.465 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.105 21.801 25.560 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.211 22.844 24.688 1.00 0.00 H new ATOM 132 N LYS A 11 37.332 21.782 22.213 1.00 0.00 N ATOM 133 CA LYS A 11 36.533 21.688 20.972 1.00 0.00 C ATOM 134 C LYS A 11 35.689 20.399 20.997 1.00 0.00 C ATOM 135 O LYS A 11 34.507 20.465 20.668 1.00 0.00 O ATOM 136 CB LYS A 11 37.415 21.755 19.694 1.00 0.00 C ATOM 137 CG LYS A 11 38.248 23.050 19.520 1.00 0.00 C ATOM 138 CD LYS A 11 37.459 24.348 19.242 1.00 0.00 C ATOM 139 CE LYS A 11 36.974 24.515 17.786 1.00 0.00 C ATOM 140 NZ LYS A 11 38.062 24.859 16.823 1.00 0.00 N ATOM 0 H LYS A 11 38.340 21.789 22.058 1.00 0.00 H new ATOM 0 HA LYS A 11 35.870 22.552 20.933 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.097 20.904 19.700 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.770 21.640 18.823 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.840 23.198 20.423 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.950 22.896 18.700 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.593 24.378 19.904 1.00 0.00 H new ATOM 0 HD3 LYS A 11 38.088 25.200 19.500 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.496 23.590 17.464 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.213 25.295 17.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.662 24.955 15.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 38.504 25.757 17.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.778 24.105 16.824 1.00 0.00 H new ATOM 154 N LEU A 12 36.247 19.277 21.462 1.00 0.00 N ATOM 155 CA LEU A 12 35.507 18.012 21.594 1.00 0.00 C ATOM 156 C LEU A 12 34.355 18.160 22.598 1.00 0.00 C ATOM 157 O LEU A 12 33.230 17.778 22.293 1.00 0.00 O ATOM 158 CB LEU A 12 36.484 16.891 22.016 1.00 0.00 C ATOM 159 CG LEU A 12 35.831 15.500 22.151 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.335 14.948 20.813 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.846 14.504 22.719 1.00 0.00 C ATOM 0 H LEU A 12 37.221 19.217 21.758 1.00 0.00 H new ATOM 0 HA LEU A 12 35.066 17.747 20.633 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.290 16.832 21.284 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.939 17.161 22.969 1.00 0.00 H new ATOM 0 HG LEU A 12 34.975 15.623 22.815 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.885 13.967 20.968 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.592 15.626 20.393 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.174 14.857 20.123 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.380 13.523 22.812 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.703 14.436 22.049 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.178 14.843 23.700 1.00 0.00 H new ATOM 173 N SER A 13 34.595 18.822 23.738 1.00 0.00 N ATOM 174 CA SER A 13 33.576 19.109 24.764 1.00 0.00 C ATOM 175 C SER A 13 32.460 19.985 24.209 1.00 0.00 C ATOM 176 O SER A 13 31.276 19.717 24.423 1.00 0.00 O ATOM 177 CB SER A 13 34.182 19.779 26.009 1.00 0.00 C ATOM 178 OG SER A 13 35.233 19.018 26.587 1.00 0.00 O ATOM 0 H SER A 13 35.519 19.181 23.980 1.00 0.00 H new ATOM 0 HA SER A 13 33.160 18.146 25.060 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.560 20.765 25.738 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.399 19.931 26.752 1.00 0.00 H new ATOM 0 HG SER A 13 35.996 18.995 25.973 1.00 0.00 H new