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= 1.19 X(o=2.3,f=2.1) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.224 USER MOD Set 1.3: A 6 THR OG1 : rot 163:sc= 0.921 USER MOD Single : A 7 CYS SG : rot 64:sc= 0.652 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 47.079 24.669 27.612 1.00 0.00 N ATOM 23 CA ASN A 3 47.614 23.442 26.985 1.00 0.00 C ATOM 24 C ASN A 3 46.730 23.082 25.774 1.00 0.00 C ATOM 25 O ASN A 3 45.572 22.702 25.949 1.00 0.00 O ATOM 26 CB ASN A 3 47.690 22.283 27.972 1.00 0.00 C ATOM 27 CG ASN A 3 48.151 21.025 27.247 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.141 21.033 26.537 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.421 19.940 27.330 1.00 0.00 N ATOM 0 HA ASN A 3 48.635 23.631 26.655 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.382 22.524 28.779 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.714 22.115 28.428 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.683 19.108 26.802 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.591 19.928 27.923 1.00 0.00 H new ATOM 36 N LEU A 4 47.292 23.184 24.568 1.00 0.00 N ATOM 37 CA LEU A 4 46.622 22.926 23.292 1.00 0.00 C ATOM 38 C LEU A 4 45.769 21.652 23.263 1.00 0.00 C ATOM 39 O LEU A 4 44.581 21.750 22.951 1.00 0.00 O ATOM 40 CB LEU A 4 47.655 22.941 22.143 1.00 0.00 C ATOM 41 CG LEU A 4 48.389 24.285 21.944 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.524 24.113 20.936 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.460 25.393 21.433 1.00 0.00 C ATOM 0 H LEU A 4 48.267 23.460 24.449 1.00 0.00 H new ATOM 0 HA LEU A 4 45.906 23.736 23.155 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.396 22.164 22.330 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.147 22.680 21.214 1.00 0.00 H new ATOM 0 HG LEU A 4 48.771 24.580 22.921 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.038 25.065 20.800 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.230 23.369 21.306 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.116 23.782 19.981 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.027 26.316 21.311 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.035 25.098 20.473 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.656 25.554 22.151 1.00 0.00 H new ATOM 55 N SER A 5 46.314 20.478 23.619 1.00 0.00 N ATOM 56 CA SER A 5 45.524 19.230 23.605 1.00 0.00 C ATOM 57 C SER A 5 44.314 19.298 24.540 1.00 0.00 C ATOM 58 O SER A 5 43.227 18.899 24.135 1.00 0.00 O ATOM 59 CB SER A 5 46.368 17.980 23.874 1.00 0.00 C ATOM 60 OG SER A 5 46.923 17.952 25.177 1.00 0.00 O ATOM 0 H SER A 5 47.283 20.363 23.916 1.00 0.00 H new ATOM 0 HA SER A 5 45.146 19.136 22.587 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.750 17.094 23.730 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.174 17.929 23.142 1.00 0.00 H new ATOM 0 HG SER A 5 47.449 17.133 25.291 1.00 0.00 H new ATOM 66 N THR A 6 44.458 19.863 25.746 1.00 0.00 N ATOM 67 CA THR A 6 43.338 20.016 26.700 1.00 0.00 C ATOM 68 C THR A 6 42.273 20.937 26.091 1.00 0.00 C ATOM 69 O THR A 6 41.090 20.741 26.348 1.00 0.00 O ATOM 70 CB THR A 6 43.798 20.582 28.053 1.00 0.00 C ATOM 71 OG1 THR A 6 44.883 19.841 28.567 1.00 0.00 O ATOM 72 CG2 THR A 6 42.714 20.514 29.129 1.00 0.00 C ATOM 0 H THR A 6 45.346 20.227 26.092 1.00 0.00 H new ATOM 0 HA THR A 6 42.923 19.025 26.885 1.00 0.00 H new ATOM 0 HB THR A 6 44.062 21.619 27.845 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.331 20.360 29.267 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.100 20.928 30.061 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.846 21.090 28.808 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.423 19.476 29.287 1.00 0.00 H new ATOM 80 N CYS A 7 42.646 21.928 25.275 1.00 0.00 N ATOM 81 CA CYS A 7 41.684 22.820 24.609 1.00 0.00 C ATOM 82 C CYS A 7 40.885 22.045 23.547 1.00 0.00 C ATOM 83 O CYS A 7 39.663 22.170 23.522 1.00 0.00 O ATOM 84 CB CYS A 7 42.403 24.046 24.044 1.00 0.00 C ATOM 85 SG CYS A 7 43.377 24.961 25.274 1.00 0.00 S ATOM 0 H CYS A 7 43.620 22.136 25.056 1.00 0.00 H new ATOM 0 HA CYS A 7 40.960 23.189 25.336 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.063 23.728 23.237 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.665 24.718 23.607 1.00 0.00 H new ATOM 0 HG CYS A 7 44.338 24.205 25.716 1.00 0.00 H new ATOM 90 N VAL A 8 41.537 21.220 22.707 1.00 0.00 N ATOM 91 CA VAL A 8 40.837 20.397 21.693 1.00 0.00 C ATOM 92 C VAL A 8 39.932 19.366 22.381 1.00 0.00 C ATOM 93 O VAL A 8 38.750 19.273 22.032 1.00 0.00 O ATOM 94 CB VAL A 8 41.786 19.665 20.711 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.992 19.117 19.514 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.887 20.567 20.137 1.00 0.00 C ATOM 0 H VAL A 8 42.550 21.103 22.708 1.00 0.00 H new ATOM 0 HA VAL A 8 40.248 21.097 21.100 1.00 0.00 H new ATOM 0 HB VAL A 8 42.250 18.871 21.296 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.670 18.605 18.831 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.236 18.416 19.869 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.506 19.941 18.992 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.514 19.989 19.458 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.432 21.396 19.594 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.498 20.958 20.951 1.00 0.00 H new ATOM 106 N LEU A 9 40.453 18.632 23.382 1.00 0.00 N ATOM 107 CA LEU A 9 39.703 17.654 24.161 1.00 0.00 C ATOM 108 C LEU A 9 38.535 18.312 24.887 1.00 0.00 C ATOM 109 O LEU A 9 37.420 17.800 24.855 1.00 0.00 O ATOM 110 CB LEU A 9 40.648 16.909 25.091 1.00 0.00 C ATOM 111 CG LEU A 9 41.666 15.993 24.387 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.713 15.505 25.391 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.002 14.774 23.746 1.00 0.00 C ATOM 0 H LEU A 9 41.428 18.711 23.670 1.00 0.00 H new ATOM 0 HA LEU A 9 39.258 16.916 23.494 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.192 17.638 25.691 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.056 16.307 25.780 1.00 0.00 H new ATOM 0 HG LEU A 9 42.133 16.585 23.599 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.429 14.858 24.884 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.236 16.361 25.817 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.221 14.948 26.188 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.761 14.159 23.262 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.496 14.189 24.514 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.275 15.104 23.004 1.00 0.00 H new ATOM 125 N GLY A 10 38.740 19.506 25.455 1.00 0.00 N ATOM 126 CA GLY A 10 37.707 20.286 26.171 1.00 0.00 C ATOM 127 C GLY A 10 36.605 20.653 25.166 1.00 0.00 C ATOM 128 O GLY A 10 35.418 20.507 25.467 1.00 0.00 O ATOM 0 H GLY A 10 39.647 19.973 25.433 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.293 19.704 26.994 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.142 21.186 26.605 1.00 0.00 H new ATOM 132 N LYS A 11 36.984 21.070 23.940 1.00 0.00 N ATOM 133 CA LYS A 11 36.030 21.404 22.895 1.00 0.00 C ATOM 134 C LYS A 11 35.271 20.120 22.471 1.00 0.00 C ATOM 135 O LYS A 11 34.047 20.171 22.365 1.00 0.00 O ATOM 136 CB LYS A 11 36.701 22.071 21.678 1.00 0.00 C ATOM 137 CG LYS A 11 36.348 23.562 21.607 1.00 0.00 C ATOM 138 CD LYS A 11 34.868 23.744 21.233 1.00 0.00 C ATOM 139 CE LYS A 11 34.478 25.212 21.068 1.00 0.00 C ATOM 140 NZ LYS A 11 33.028 25.282 20.780 1.00 0.00 N ATOM 0 H LYS A 11 37.959 21.180 23.661 1.00 0.00 H new ATOM 0 HA LYS A 11 35.327 22.134 23.297 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.783 21.952 21.743 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.380 21.573 20.763 1.00 0.00 H new ATOM 0 HG2 LYS A 11 36.548 24.036 22.568 1.00 0.00 H new ATOM 0 HG3 LYS A 11 36.980 24.057 20.870 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.664 23.211 20.304 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.244 23.291 22.004 1.00 0.00 H new ATOM 0 HE2 LYS A 11 34.712 25.770 21.974 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.048 25.667 20.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 32.745 26.276 20.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 32.822 24.759 19.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 32.497 24.860 21.568 1.00 0.00 H new ATOM 154 N LEU A 12 35.957 18.980 22.329 1.00 0.00 N ATOM 155 CA LEU A 12 35.324 17.703 21.996 1.00 0.00 C ATOM 156 C LEU A 12 34.309 17.352 23.089 1.00 0.00 C ATOM 157 O LEU A 12 33.192 16.976 22.755 1.00 0.00 O ATOM 158 CB LEU A 12 36.382 16.613 21.779 1.00 0.00 C ATOM 159 CG LEU A 12 37.077 16.705 20.413 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.389 15.915 20.426 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.195 16.142 19.295 1.00 0.00 C ATOM 0 H LEU A 12 36.969 18.919 22.442 1.00 0.00 H new ATOM 0 HA LEU A 12 34.782 17.782 21.054 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.133 16.683 22.566 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.911 15.635 21.874 1.00 0.00 H new ATOM 0 HG LEU A 12 37.270 17.761 20.225 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.869 15.991 19.450 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.052 16.323 21.189 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.181 14.868 20.648 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.719 16.223 18.343 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.973 15.094 19.499 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.264 16.707 19.247 1.00 0.00 H new ATOM 173 N SER A 13 34.634 17.557 24.383 1.00 0.00 N ATOM 174 CA SER A 13 33.708 17.309 25.501 1.00 0.00 C ATOM 175 C SER A 13 32.531 18.292 25.444 1.00 0.00 C ATOM 176 O SER A 13 31.415 17.870 25.737 1.00 0.00 O ATOM 177 CB SER A 13 34.399 17.449 26.858 1.00 0.00 C ATOM 178 OG SER A 13 35.326 16.408 27.058 1.00 0.00 O ATOM 0 H SER A 13 35.548 17.900 24.679 1.00 0.00 H new ATOM 0 HA SER A 13 33.351 16.284 25.397 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.908 18.411 26.914 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.654 17.436 27.653 1.00 0.00 H new ATOM 0 HG SER A 13 35.758 16.518 27.931 1.00 0.00 H new