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= 0.908 K(o=1.7,f=1.1) USER MOD Set 1.2: A 6 THR OG1 : rot 180:sc= 0.79 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 59:sc= 0.215 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 47.352 23.980 28.173 1.00 0.00 N ATOM 23 CA ASN A 3 47.925 22.770 27.598 1.00 0.00 C ATOM 24 C ASN A 3 47.170 22.374 26.318 1.00 0.00 C ATOM 25 O ASN A 3 46.129 21.723 26.392 1.00 0.00 O ATOM 26 CB ASN A 3 47.962 21.643 28.663 1.00 0.00 C ATOM 27 CG ASN A 3 48.966 20.566 28.305 1.00 0.00 C ATOM 28 OD1 ASN A 3 50.163 20.799 28.228 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.534 19.350 28.068 1.00 0.00 N ATOM 0 HA ASN A 3 48.957 22.954 27.299 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.215 22.068 29.634 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.971 21.199 28.758 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.195 18.613 27.823 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.537 19.142 28.129 1.00 0.00 H new ATOM 36 N LEU A 4 47.708 22.749 25.153 1.00 0.00 N ATOM 37 CA LEU A 4 47.172 22.554 23.795 1.00 0.00 C ATOM 38 C LEU A 4 46.406 21.224 23.559 1.00 0.00 C ATOM 39 O LEU A 4 45.210 21.294 23.290 1.00 0.00 O ATOM 40 CB LEU A 4 48.280 22.746 22.728 1.00 0.00 C ATOM 41 CG LEU A 4 48.914 24.146 22.708 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.984 24.198 21.619 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.901 25.257 22.423 1.00 0.00 C ATOM 0 H LEU A 4 48.603 23.237 25.130 1.00 0.00 H new ATOM 0 HA LEU A 4 46.415 23.331 23.689 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.064 22.009 22.901 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.859 22.538 21.744 1.00 0.00 H new ATOM 0 HG LEU A 4 49.333 24.315 23.700 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.437 25.189 21.601 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.751 23.452 21.827 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.528 23.989 20.651 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.409 26.221 22.422 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.440 25.088 21.450 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.131 25.254 23.194 1.00 0.00 H new ATOM 55 N SER A 5 47.041 20.044 23.624 1.00 0.00 N ATOM 56 CA SER A 5 46.343 18.763 23.386 1.00 0.00 C ATOM 57 C SER A 5 45.152 18.564 24.336 1.00 0.00 C ATOM 58 O SER A 5 44.087 18.130 23.893 1.00 0.00 O ATOM 59 CB SER A 5 47.305 17.577 23.420 1.00 0.00 C ATOM 60 OG SER A 5 48.024 17.528 24.634 1.00 0.00 O ATOM 0 H SER A 5 48.033 19.946 23.838 1.00 0.00 H new ATOM 0 HA SER A 5 45.932 18.812 22.378 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.746 16.650 23.289 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.003 17.649 22.586 1.00 0.00 H new ATOM 0 HG SER A 5 48.629 16.757 24.625 1.00 0.00 H new ATOM 66 N THR A 6 45.281 18.934 25.619 1.00 0.00 N ATOM 67 CA THR A 6 44.185 18.826 26.597 1.00 0.00 C ATOM 68 C THR A 6 43.034 19.735 26.150 1.00 0.00 C ATOM 69 O THR A 6 41.873 19.338 26.253 1.00 0.00 O ATOM 70 CB THR A 6 44.638 19.228 28.017 1.00 0.00 C ATOM 71 OG1 THR A 6 45.792 18.508 28.391 1.00 0.00 O ATOM 72 CG2 THR A 6 43.580 18.928 29.082 1.00 0.00 C ATOM 0 H THR A 6 46.144 19.315 26.008 1.00 0.00 H new ATOM 0 HA THR A 6 43.863 17.785 26.637 1.00 0.00 H new ATOM 0 HB THR A 6 44.823 20.301 27.972 1.00 0.00 H new ATOM 0 HG1 THR A 6 46.067 18.776 29.293 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.953 19.231 30.061 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.668 19.480 28.854 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.365 17.859 29.091 1.00 0.00 H new ATOM 80 N CYS A 7 43.328 20.936 25.614 1.00 0.00 N ATOM 81 CA CYS A 7 42.306 21.850 25.093 1.00 0.00 C ATOM 82 C CYS A 7 41.598 21.235 23.870 1.00 0.00 C ATOM 83 O CYS A 7 40.388 21.413 23.747 1.00 0.00 O ATOM 84 CB CYS A 7 42.914 23.211 24.732 1.00 0.00 C ATOM 85 SG CYS A 7 43.775 24.078 26.076 1.00 0.00 S ATOM 0 H CYS A 7 44.280 21.294 25.533 1.00 0.00 H new ATOM 0 HA CYS A 7 41.567 22.007 25.879 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.616 23.067 23.910 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.117 23.856 24.361 1.00 0.00 H new ATOM 0 HG CYS A 7 44.741 23.332 26.525 1.00 0.00 H new ATOM 90 N VAL A 8 42.298 20.484 22.996 1.00 0.00 N ATOM 91 CA VAL A 8 41.658 19.805 21.835 1.00 0.00 C ATOM 92 C VAL A 8 40.655 18.776 22.361 1.00 0.00 C ATOM 93 O VAL A 8 39.521 18.770 21.881 1.00 0.00 O ATOM 94 CB VAL A 8 42.682 19.149 20.888 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.995 18.427 19.729 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.616 20.193 20.276 1.00 0.00 C ATOM 0 H VAL A 8 43.304 20.328 23.066 1.00 0.00 H new ATOM 0 HA VAL A 8 41.144 20.558 21.238 1.00 0.00 H new ATOM 0 HB VAL A 8 43.243 18.439 21.495 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.749 17.977 19.083 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.342 17.648 20.122 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.404 19.141 19.155 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.327 19.701 19.613 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.031 20.916 19.708 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.157 20.707 21.070 1.00 0.00 H new ATOM 106 N LEU A 9 41.024 17.962 23.358 1.00 0.00 N ATOM 107 CA LEU A 9 40.098 16.980 23.951 1.00 0.00 C ATOM 108 C LEU A 9 38.912 17.712 24.607 1.00 0.00 C ATOM 109 O LEU A 9 37.767 17.312 24.417 1.00 0.00 O ATOM 110 CB LEU A 9 40.833 16.052 24.933 1.00 0.00 C ATOM 111 CG LEU A 9 42.015 15.256 24.354 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.504 14.244 25.395 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.679 14.490 23.072 1.00 0.00 C ATOM 0 H LEU A 9 41.956 17.961 23.773 1.00 0.00 H new ATOM 0 HA LEU A 9 39.699 16.340 23.164 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.199 16.653 25.765 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.111 15.346 25.343 1.00 0.00 H new ATOM 0 HG LEU A 9 42.780 15.992 24.104 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.342 13.678 24.987 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.825 14.772 26.293 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.693 13.560 25.647 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.563 13.954 22.726 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.879 13.778 23.273 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.356 15.192 22.303 1.00 0.00 H new ATOM 125 N GLY A 10 39.180 18.841 25.289 1.00 0.00 N ATOM 126 CA GLY A 10 38.170 19.687 25.939 1.00 0.00 C ATOM 127 C GLY A 10 37.182 20.215 24.888 1.00 0.00 C ATOM 128 O GLY A 10 35.977 20.157 25.114 1.00 0.00 O ATOM 0 H GLY A 10 40.129 19.196 25.404 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.637 19.115 26.698 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.653 20.520 26.449 1.00 0.00 H new ATOM 132 N LYS A 11 37.684 20.606 23.715 1.00 0.00 N ATOM 133 CA LYS A 11 36.856 21.084 22.600 1.00 0.00 C ATOM 134 C LYS A 11 36.042 19.913 22.032 1.00 0.00 C ATOM 135 O LYS A 11 34.849 20.117 21.816 1.00 0.00 O ATOM 136 CB LYS A 11 37.714 21.755 21.496 1.00 0.00 C ATOM 137 CG LYS A 11 38.145 23.185 21.855 1.00 0.00 C ATOM 138 CD LYS A 11 36.941 24.110 22.062 1.00 0.00 C ATOM 139 CE LYS A 11 37.338 25.591 22.083 1.00 0.00 C ATOM 140 NZ LYS A 11 36.125 26.428 21.998 1.00 0.00 N ATOM 0 H LYS A 11 38.683 20.601 23.508 1.00 0.00 H new ATOM 0 HA LYS A 11 36.174 21.847 22.975 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.602 21.149 21.315 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.147 21.775 20.565 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.748 23.165 22.763 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.777 23.584 21.061 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.216 23.942 21.265 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.448 23.856 23.000 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.886 25.818 22.997 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.004 25.812 21.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.395 27.432 22.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.619 26.218 21.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.505 26.224 22.808 1.00 0.00 H new ATOM 154 N LEU A 12 36.600 18.696 21.910 1.00 0.00 N ATOM 155 CA LEU A 12 35.861 17.543 21.442 1.00 0.00 C ATOM 156 C LEU A 12 34.674 17.332 22.419 1.00 0.00 C ATOM 157 O LEU A 12 33.540 17.163 21.954 1.00 0.00 O ATOM 158 CB LEU A 12 36.821 16.328 21.297 1.00 0.00 C ATOM 159 CG LEU A 12 36.181 15.132 20.582 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.900 15.422 19.112 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.138 13.949 20.651 1.00 0.00 C ATOM 0 H LEU A 12 37.575 18.499 22.136 1.00 0.00 H new ATOM 0 HA LEU A 12 35.441 17.683 20.446 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.709 16.639 20.747 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.153 16.016 22.287 1.00 0.00 H new ATOM 0 HG LEU A 12 35.235 14.919 21.079 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.447 14.546 18.648 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.218 16.268 19.032 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.834 15.660 18.603 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.694 13.092 20.146 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.077 14.211 20.163 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.329 13.696 21.694 1.00 0.00 H new ATOM 173 N SER A 13 34.915 17.385 23.742 1.00 0.00 N ATOM 174 CA SER A 13 33.868 17.219 24.754 1.00 0.00 C ATOM 175 C SER A 13 32.867 18.363 24.628 1.00 0.00 C ATOM 176 O SER A 13 31.677 18.124 24.801 1.00 0.00 O ATOM 177 CB SER A 13 34.484 17.206 26.178 1.00 0.00 C ATOM 178 OG SER A 13 35.248 16.040 26.386 1.00 0.00 O ATOM 0 H SER A 13 35.843 17.544 24.134 1.00 0.00 H new ATOM 0 HA SER A 13 33.361 16.267 24.593 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.112 18.086 26.315 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.690 17.263 26.922 1.00 0.00 H new ATOM 0 HG SER A 13 35.628 16.055 27.289 1.00 0.00 H new