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= 1.1 X(o=2.1,f=1.9) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.349 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.651 USER MOD Single : A 7 CYS SG : rot 73:sc= 0.37 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 47.440 25.130 26.043 1.00 0.00 N ATOM 23 CA ASN A 3 47.824 23.727 25.844 1.00 0.00 C ATOM 24 C ASN A 3 46.881 23.055 24.839 1.00 0.00 C ATOM 25 O ASN A 3 45.678 22.957 25.083 1.00 0.00 O ATOM 26 CB ASN A 3 47.823 22.965 27.188 1.00 0.00 C ATOM 27 CG ASN A 3 48.085 21.488 26.943 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.946 21.116 26.163 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.287 20.615 27.504 1.00 0.00 N ATOM 0 HA ASN A 3 48.836 23.699 25.440 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.587 23.374 27.849 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.864 23.095 27.690 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.385 19.623 27.289 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.567 20.927 28.156 1.00 0.00 H new ATOM 36 N LEU A 4 47.421 22.621 23.703 1.00 0.00 N ATOM 37 CA LEU A 4 46.693 22.002 22.569 1.00 0.00 C ATOM 38 C LEU A 4 45.639 20.960 23.002 1.00 0.00 C ATOM 39 O LEU A 4 44.464 21.115 22.649 1.00 0.00 O ATOM 40 CB LEU A 4 47.698 21.405 21.565 1.00 0.00 C ATOM 41 CG LEU A 4 47.081 21.191 20.170 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.197 22.458 19.320 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.781 20.050 19.429 1.00 0.00 C ATOM 0 H LEU A 4 48.424 22.689 23.528 1.00 0.00 H new ATOM 0 HA LEU A 4 46.126 22.796 22.084 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.559 22.068 21.480 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.065 20.452 21.946 1.00 0.00 H new ATOM 0 HG LEU A 4 46.031 20.942 20.321 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.754 22.281 18.340 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.672 23.276 19.813 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.248 22.721 19.201 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.326 19.920 18.447 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.838 20.288 19.310 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.679 19.128 20.001 1.00 0.00 H new ATOM 55 N SER A 5 46.030 19.933 23.769 1.00 0.00 N ATOM 56 CA SER A 5 45.121 18.860 24.207 1.00 0.00 C ATOM 57 C SER A 5 43.957 19.397 25.050 1.00 0.00 C ATOM 58 O SER A 5 42.814 19.024 24.803 1.00 0.00 O ATOM 59 CB SER A 5 45.881 17.743 24.933 1.00 0.00 C ATOM 60 OG SER A 5 46.829 18.239 25.862 1.00 0.00 O ATOM 0 H SER A 5 46.987 19.821 24.105 1.00 0.00 H new ATOM 0 HA SER A 5 44.682 18.426 23.308 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.168 17.104 25.454 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.391 17.119 24.198 1.00 0.00 H new ATOM 0 HG SER A 5 47.284 17.488 26.298 1.00 0.00 H new ATOM 66 N THR A 6 44.209 20.347 25.969 1.00 0.00 N ATOM 67 CA THR A 6 43.142 20.961 26.779 1.00 0.00 C ATOM 68 C THR A 6 42.234 21.836 25.906 1.00 0.00 C ATOM 69 O THR A 6 41.010 21.783 26.077 1.00 0.00 O ATOM 70 CB THR A 6 43.721 21.812 27.937 1.00 0.00 C ATOM 71 OG1 THR A 6 44.707 21.092 28.639 1.00 0.00 O ATOM 72 CG2 THR A 6 42.653 22.165 28.970 1.00 0.00 C ATOM 0 H THR A 6 45.143 20.706 26.169 1.00 0.00 H new ATOM 0 HA THR A 6 42.557 20.148 27.209 1.00 0.00 H new ATOM 0 HB THR A 6 44.126 22.712 27.473 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.062 21.646 29.365 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.099 22.762 29.765 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.858 22.736 28.491 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.239 21.250 29.392 1.00 0.00 H new ATOM 80 N CYS A 7 42.776 22.587 24.943 1.00 0.00 N ATOM 81 CA CYS A 7 41.992 23.396 24.017 1.00 0.00 C ATOM 82 C CYS A 7 41.063 22.507 23.177 1.00 0.00 C ATOM 83 O CYS A 7 39.897 22.836 22.991 1.00 0.00 O ATOM 84 CB CYS A 7 42.914 24.266 23.149 1.00 0.00 C ATOM 85 SG CYS A 7 43.922 25.455 24.089 1.00 0.00 S ATOM 0 H CYS A 7 43.782 22.648 24.786 1.00 0.00 H new ATOM 0 HA CYS A 7 41.356 24.073 24.586 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.577 23.616 22.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.306 24.813 22.428 1.00 0.00 H new ATOM 0 HG CYS A 7 44.863 24.820 24.723 1.00 0.00 H new ATOM 90 N VAL A 8 41.577 21.355 22.688 1.00 0.00 N ATOM 91 CA VAL A 8 40.788 20.371 21.924 1.00 0.00 C ATOM 92 C VAL A 8 39.681 19.845 22.822 1.00 0.00 C ATOM 93 O VAL A 8 38.534 19.919 22.426 1.00 0.00 O ATOM 94 CB VAL A 8 41.650 19.229 21.365 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.809 18.073 20.797 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.533 19.729 20.217 1.00 0.00 C ATOM 0 H VAL A 8 42.552 21.085 22.814 1.00 0.00 H new ATOM 0 HA VAL A 8 40.358 20.865 21.053 1.00 0.00 H new ATOM 0 HB VAL A 8 42.243 18.874 22.207 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.470 17.295 20.416 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.179 17.660 21.585 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.181 18.444 19.987 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.135 18.904 19.836 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.904 20.119 19.417 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.189 20.520 20.581 1.00 0.00 H new ATOM 106 N LEU A 9 39.988 19.381 24.051 1.00 0.00 N ATOM 107 CA LEU A 9 38.997 18.903 25.029 1.00 0.00 C ATOM 108 C LEU A 9 37.896 19.949 25.296 1.00 0.00 C ATOM 109 O LEU A 9 36.726 19.587 25.438 1.00 0.00 O ATOM 110 CB LEU A 9 39.695 18.468 26.325 1.00 0.00 C ATOM 111 CG LEU A 9 39.926 16.947 26.377 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.041 16.599 27.366 1.00 0.00 C ATOM 113 CD2 LEU A 9 38.651 16.220 26.817 1.00 0.00 C ATOM 0 H LEU A 9 40.947 19.328 24.394 1.00 0.00 H new ATOM 0 HA LEU A 9 38.497 18.034 24.602 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.652 18.983 26.411 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.092 18.772 27.181 1.00 0.00 H new ATOM 0 HG LEU A 9 40.209 16.628 25.374 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.186 15.519 27.385 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.967 17.084 27.056 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.765 16.946 28.362 1.00 0.00 H new ATOM 0 HD21 LEU A 9 38.836 15.146 26.847 1.00 0.00 H new ATOM 0 HD22 LEU A 9 38.359 16.566 27.809 1.00 0.00 H new ATOM 0 HD23 LEU A 9 37.850 16.430 26.109 1.00 0.00 H new ATOM 125 N GLY A 10 38.231 21.243 25.323 1.00 0.00 N ATOM 126 CA GLY A 10 37.273 22.330 25.512 1.00 0.00 C ATOM 127 C GLY A 10 36.268 22.407 24.354 1.00 0.00 C ATOM 128 O GLY A 10 35.062 22.395 24.567 1.00 0.00 O ATOM 0 H GLY A 10 39.192 21.567 25.212 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.737 22.184 26.450 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.808 23.276 25.594 1.00 0.00 H new ATOM 132 N LYS A 11 36.769 22.468 23.106 1.00 0.00 N ATOM 133 CA LYS A 11 35.914 22.469 21.899 1.00 0.00 C ATOM 134 C LYS A 11 35.164 21.144 21.725 1.00 0.00 C ATOM 135 O LYS A 11 33.995 21.159 21.354 1.00 0.00 O ATOM 136 CB LYS A 11 36.730 22.837 20.645 1.00 0.00 C ATOM 137 CG LYS A 11 37.304 24.264 20.653 1.00 0.00 C ATOM 138 CD LYS A 11 36.239 25.375 20.735 1.00 0.00 C ATOM 139 CE LYS A 11 36.799 26.774 20.416 1.00 0.00 C ATOM 140 NZ LYS A 11 37.854 27.206 21.372 1.00 0.00 N ATOM 0 H LYS A 11 37.768 22.518 22.904 1.00 0.00 H new ATOM 0 HA LYS A 11 35.154 23.239 22.036 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.552 22.129 20.541 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.095 22.719 19.767 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.984 24.365 21.499 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.896 24.410 19.749 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.430 25.147 20.040 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.807 25.383 21.736 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.209 26.774 19.406 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.984 27.498 20.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.194 28.153 21.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.460 27.234 22.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.646 26.533 21.342 1.00 0.00 H new ATOM 154 N LEU A 12 35.792 20.013 22.064 1.00 0.00 N ATOM 155 CA LEU A 12 35.221 18.662 22.023 1.00 0.00 C ATOM 156 C LEU A 12 34.020 18.620 22.974 1.00 0.00 C ATOM 157 O LEU A 12 32.940 18.214 22.557 1.00 0.00 O ATOM 158 CB LEU A 12 36.299 17.646 22.428 1.00 0.00 C ATOM 159 CG LEU A 12 35.845 16.178 22.349 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.021 15.621 20.935 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.680 15.328 23.310 1.00 0.00 C ATOM 0 H LEU A 12 36.758 20.015 22.390 1.00 0.00 H new ATOM 0 HA LEU A 12 34.883 18.407 21.019 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.169 17.781 21.785 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.620 17.861 23.447 1.00 0.00 H new ATOM 0 HG LEU A 12 34.790 16.140 22.620 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.692 14.582 20.910 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.425 16.208 20.236 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.072 15.676 20.651 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.356 14.289 23.252 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.733 15.396 23.035 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.547 15.693 24.328 1.00 0.00 H new ATOM 173 N SER A 13 34.184 19.106 24.214 1.00 0.00 N ATOM 174 CA SER A 13 33.109 19.181 25.206 1.00 0.00 C ATOM 175 C SER A 13 31.970 20.058 24.659 1.00 0.00 C ATOM 176 O SER A 13 30.812 19.638 24.698 1.00 0.00 O ATOM 177 CB SER A 13 33.641 19.722 26.540 1.00 0.00 C ATOM 178 OG SER A 13 32.598 19.698 27.486 1.00 0.00 O ATOM 0 H SER A 13 35.077 19.461 24.556 1.00 0.00 H new ATOM 0 HA SER A 13 32.719 18.181 25.394 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.479 19.117 26.886 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.013 20.739 26.414 1.00 0.00 H new ATOM 0 HG SER A 13 32.926 20.040 28.344 1.00 0.00 H new