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= 1.23 X(o=2.4,f=2.1) USER MOD Set 1.2: A 5 SER OG : rot 73:sc= 0.312 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.82 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 71:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.405 25.473 25.758 1.00 0.00 N ATOM 23 CA ASN A 3 47.161 24.219 25.707 1.00 0.00 C ATOM 24 C ASN A 3 46.463 23.280 24.712 1.00 0.00 C ATOM 25 O ASN A 3 45.294 22.968 24.914 1.00 0.00 O ATOM 26 CB ASN A 3 47.269 23.578 27.091 1.00 0.00 C ATOM 27 CG ASN A 3 47.748 22.131 26.997 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.752 21.819 26.381 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.992 21.188 27.515 1.00 0.00 N ATOM 0 HA ASN A 3 48.181 24.417 25.376 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.960 24.153 27.707 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.298 23.610 27.586 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.248 20.208 27.399 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.149 21.437 28.033 1.00 0.00 H new ATOM 36 N LEU A 4 47.155 22.810 23.668 1.00 0.00 N ATOM 37 CA LEU A 4 46.632 21.943 22.609 1.00 0.00 C ATOM 38 C LEU A 4 45.691 20.809 23.066 1.00 0.00 C ATOM 39 O LEU A 4 44.545 20.781 22.607 1.00 0.00 O ATOM 40 CB LEU A 4 47.793 21.430 21.737 1.00 0.00 C ATOM 41 CG LEU A 4 48.375 22.515 20.808 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.724 22.067 20.249 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.450 22.808 19.622 1.00 0.00 C ATOM 0 H LEU A 4 48.141 23.035 23.533 1.00 0.00 H new ATOM 0 HA LEU A 4 45.971 22.571 22.012 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.585 21.050 22.383 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.444 20.592 21.134 1.00 0.00 H new ATOM 0 HG LEU A 4 48.485 23.417 21.410 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.123 22.843 19.595 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.419 21.893 21.071 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.595 21.145 19.682 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.897 23.578 18.993 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.308 21.899 19.038 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.485 23.156 19.990 1.00 0.00 H new ATOM 55 N SER A 5 46.115 19.895 23.948 1.00 0.00 N ATOM 56 CA SER A 5 45.224 18.818 24.442 1.00 0.00 C ATOM 57 C SER A 5 43.949 19.354 25.116 1.00 0.00 C ATOM 58 O SER A 5 42.859 18.841 24.857 1.00 0.00 O ATOM 59 CB SER A 5 45.975 17.830 25.344 1.00 0.00 C ATOM 60 OG SER A 5 46.636 18.467 26.425 1.00 0.00 O ATOM 0 H SER A 5 47.058 19.872 24.336 1.00 0.00 H new ATOM 0 HA SER A 5 44.891 18.270 23.561 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.271 17.096 25.736 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.706 17.284 24.748 1.00 0.00 H new ATOM 0 HG SER A 5 45.974 18.760 27.086 1.00 0.00 H new ATOM 66 N THR A 6 44.064 20.417 25.922 1.00 0.00 N ATOM 67 CA THR A 6 42.919 21.069 26.584 1.00 0.00 C ATOM 68 C THR A 6 42.021 21.778 25.562 1.00 0.00 C ATOM 69 O THR A 6 40.802 21.714 25.692 1.00 0.00 O ATOM 70 CB THR A 6 43.379 22.082 27.651 1.00 0.00 C ATOM 71 OG1 THR A 6 44.344 21.494 28.493 1.00 0.00 O ATOM 72 CG2 THR A 6 42.240 22.527 28.562 1.00 0.00 C ATOM 0 H THR A 6 44.960 20.855 26.137 1.00 0.00 H new ATOM 0 HA THR A 6 42.349 20.281 27.076 1.00 0.00 H new ATOM 0 HB THR A 6 43.773 22.937 27.102 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.631 22.146 29.166 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.618 23.240 29.295 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.460 22.999 27.965 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.827 21.660 29.078 1.00 0.00 H new ATOM 80 N CYS A 7 42.590 22.402 24.523 1.00 0.00 N ATOM 81 CA CYS A 7 41.849 23.067 23.446 1.00 0.00 C ATOM 82 C CYS A 7 40.994 22.027 22.703 1.00 0.00 C ATOM 83 O CYS A 7 39.799 22.251 22.520 1.00 0.00 O ATOM 84 CB CYS A 7 42.815 23.818 22.513 1.00 0.00 C ATOM 85 SG CYS A 7 43.609 25.247 23.296 1.00 0.00 S ATOM 0 H CYS A 7 43.602 22.459 24.406 1.00 0.00 H new ATOM 0 HA CYS A 7 41.175 23.816 23.861 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.585 23.128 22.168 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.269 24.153 21.631 1.00 0.00 H new ATOM 0 HG CYS A 7 44.407 25.821 22.445 1.00 0.00 H new ATOM 90 N VAL A 8 41.590 20.879 22.338 1.00 0.00 N ATOM 91 CA VAL A 8 40.874 19.777 21.674 1.00 0.00 C ATOM 92 C VAL A 8 39.739 19.315 22.590 1.00 0.00 C ATOM 93 O VAL A 8 38.601 19.356 22.149 1.00 0.00 O ATOM 94 CB VAL A 8 41.810 18.607 21.296 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.037 17.367 20.821 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.750 19.022 20.157 1.00 0.00 C ATOM 0 H VAL A 8 42.580 20.689 22.495 1.00 0.00 H new ATOM 0 HA VAL A 8 40.464 20.141 20.732 1.00 0.00 H new ATOM 0 HB VAL A 8 42.366 18.360 22.200 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.741 16.574 20.568 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.375 17.024 21.616 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.446 17.622 19.941 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.403 18.187 19.902 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.161 19.302 19.283 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.354 19.872 20.475 1.00 0.00 H new ATOM 106 N LEU A 9 40.026 18.949 23.851 1.00 0.00 N ATOM 107 CA LEU A 9 39.007 18.531 24.832 1.00 0.00 C ATOM 108 C LEU A 9 37.897 19.589 25.022 1.00 0.00 C ATOM 109 O LEU A 9 36.734 19.223 25.194 1.00 0.00 O ATOM 110 CB LEU A 9 39.697 18.174 26.161 1.00 0.00 C ATOM 111 CG LEU A 9 38.753 17.615 27.243 1.00 0.00 C ATOM 112 CD1 LEU A 9 38.070 16.315 26.814 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.555 17.335 28.511 1.00 0.00 C ATOM 0 H LEU A 9 40.976 18.934 24.221 1.00 0.00 H new ATOM 0 HA LEU A 9 38.501 17.646 24.446 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.478 17.440 25.964 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.188 19.065 26.551 1.00 0.00 H new ATOM 0 HG LEU A 9 37.980 18.364 27.413 1.00 0.00 H new ATOM 0 HD11 LEU A 9 37.417 15.966 27.614 1.00 0.00 H new ATOM 0 HD12 LEU A 9 37.480 16.494 25.915 1.00 0.00 H new ATOM 0 HD13 LEU A 9 38.826 15.558 26.607 1.00 0.00 H new ATOM 0 HD21 LEU A 9 38.892 16.939 29.281 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.336 16.606 28.294 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.011 18.260 28.865 1.00 0.00 H new ATOM 125 N GLY A 10 38.225 20.882 24.917 1.00 0.00 N ATOM 126 CA GLY A 10 37.283 21.995 25.051 1.00 0.00 C ATOM 127 C GLY A 10 36.310 21.984 23.868 1.00 0.00 C ATOM 128 O GLY A 10 35.097 21.926 24.079 1.00 0.00 O ATOM 0 H GLY A 10 39.180 21.190 24.731 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.734 21.910 25.989 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.823 22.941 25.083 1.00 0.00 H new ATOM 132 N LYS A 11 36.818 21.964 22.625 1.00 0.00 N ATOM 133 CA LYS A 11 35.968 21.883 21.423 1.00 0.00 C ATOM 134 C LYS A 11 35.173 20.571 21.433 1.00 0.00 C ATOM 135 O LYS A 11 34.003 20.584 21.082 1.00 0.00 O ATOM 136 CB LYS A 11 36.786 22.027 20.113 1.00 0.00 C ATOM 137 CG LYS A 11 37.613 23.322 19.989 1.00 0.00 C ATOM 138 CD LYS A 11 36.849 24.646 20.178 1.00 0.00 C ATOM 139 CE LYS A 11 35.714 24.893 19.168 1.00 0.00 C ATOM 140 NZ LYS A 11 36.207 25.239 17.806 1.00 0.00 N ATOM 0 H LYS A 11 37.817 22.003 22.425 1.00 0.00 H new ATOM 0 HA LYS A 11 35.273 22.722 21.450 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.461 21.175 20.031 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.100 21.972 19.268 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.418 23.285 20.723 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.080 23.335 19.004 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.430 24.666 21.184 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.559 25.470 20.112 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.091 24.001 19.106 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.080 25.700 19.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.397 25.393 17.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.779 26.106 17.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.790 24.459 17.439 1.00 0.00 H new ATOM 154 N LEU A 12 35.767 19.475 21.927 1.00 0.00 N ATOM 155 CA LEU A 12 35.127 18.160 22.068 1.00 0.00 C ATOM 156 C LEU A 12 33.923 18.270 23.003 1.00 0.00 C ATOM 157 O LEU A 12 32.835 17.822 22.659 1.00 0.00 O ATOM 158 CB LEU A 12 36.136 17.116 22.607 1.00 0.00 C ATOM 159 CG LEU A 12 36.143 15.779 21.854 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.779 15.929 20.470 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.972 14.764 22.642 1.00 0.00 C ATOM 0 H LEU A 12 36.735 19.480 22.249 1.00 0.00 H new ATOM 0 HA LEU A 12 34.787 17.827 21.087 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.137 17.545 22.567 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.913 16.925 23.657 1.00 0.00 H new ATOM 0 HG LEU A 12 35.110 15.448 21.744 1.00 0.00 H new ATOM 0 HD11 LEU A 12 36.770 14.966 19.959 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.213 16.655 19.886 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.808 16.273 20.578 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.981 13.812 22.112 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.993 15.131 22.746 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.534 14.625 23.630 1.00 0.00 H new ATOM 173 N SER A 13 34.101 18.907 24.160 1.00 0.00 N ATOM 174 CA SER A 13 33.040 19.155 25.156 1.00 0.00 C ATOM 175 C SER A 13 31.909 19.984 24.545 1.00 0.00 C ATOM 176 O SER A 13 30.742 19.666 24.755 1.00 0.00 O ATOM 177 CB SER A 13 33.606 19.843 26.400 1.00 0.00 C ATOM 178 OG SER A 13 34.646 19.070 26.970 1.00 0.00 O ATOM 0 H SER A 13 35.008 19.277 24.445 1.00 0.00 H new ATOM 0 HA SER A 13 32.632 18.192 25.461 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.983 20.831 26.135 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.813 19.991 27.133 1.00 0.00 H new ATOM 0 HG SER A 13 35.432 19.097 26.385 1.00 0.00 H new