USER MOD reduce.3.24.130724 H: found=0, std=0, add=46, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 46 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 Single : A 3 CYS SG : rot 180:sc= 0.03 USER MOD Single : A 4 ASN : amide:sc= -0.157 X(o=-0.16,f=0) USER MOD Single : A 10 ASN : amide:sc=-0.00264 K(o=-0.0026,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 2.466 2.405 -1.634 1.00 13.51 N ATOM 21 CA CYS A 2 2.209 3.644 -2.359 1.00 21.12 C ATOM 22 C CYS A 2 3.166 3.794 -3.538 1.00 62.32 C ATOM 23 O CYS A 2 4.376 3.936 -3.354 1.00 1.20 O ATOM 24 CB CYS A 2 2.344 4.846 -1.421 1.00 22.33 C ATOM 25 SG CYS A 2 1.746 6.413 -2.130 1.00 31.11 S ATOM 0 HA CYS A 2 1.190 3.605 -2.744 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.793 4.641 -0.503 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.392 4.961 -1.144 1.00 22.33 H new ATOM 30 N CYS A 3 2.616 3.763 -4.747 1.00 74.24 N ATOM 31 CA CYS A 3 3.419 3.895 -5.956 1.00 62.44 C ATOM 32 C CYS A 3 3.151 5.231 -6.644 1.00 75.43 C ATOM 33 O CYS A 3 3.212 5.332 -7.868 1.00 43.11 O ATOM 34 CB CYS A 3 3.123 2.744 -6.918 1.00 42.32 C ATOM 35 SG CYS A 3 1.365 2.580 -7.363 1.00 25.22 S ATOM 0 H CYS A 3 1.617 3.648 -4.915 1.00 74.24 H new ATOM 0 HA CYS A 3 4.470 3.859 -5.670 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.705 2.887 -7.828 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.461 1.811 -6.466 1.00 42.32 H new ATOM 0 HG CYS A 3 1.216 1.581 -8.182 1.00 25.22 H new ATOM 40 N ASN A 4 2.853 6.252 -5.847 1.00 45.11 N ATOM 41 CA ASN A 4 2.575 7.580 -6.379 1.00 62.00 C ATOM 42 C ASN A 4 3.865 8.371 -6.570 1.00 4.32 C ATOM 43 O ASN A 4 4.908 8.051 -6.000 1.00 42.42 O ATOM 44 CB ASN A 4 1.631 8.340 -5.444 1.00 1.22 C ATOM 45 CG ASN A 4 0.172 8.117 -5.789 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.590 9.070 -5.959 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.225 6.855 -5.897 1.00 5.23 N ATOM 0 H ASN A 4 2.798 6.185 -4.831 1.00 45.11 H new ATOM 0 HA ASN A 4 2.095 7.461 -7.351 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.811 8.025 -4.416 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.855 9.406 -5.494 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.195 6.644 -6.129 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.440 6.096 -5.748 1.00 5.23 H new ATOM 54 N PRO A 5 3.794 9.430 -7.390 1.00 42.30 N ATOM 55 CA PRO A 5 4.947 10.289 -7.675 1.00 2.01 C ATOM 56 C PRO A 5 5.356 11.128 -6.469 1.00 61.25 C ATOM 57 O PRO A 5 6.532 11.445 -6.292 1.00 43.04 O ATOM 58 CB PRO A 5 4.448 11.190 -8.807 1.00 63.32 C ATOM 59 CG PRO A 5 2.967 11.219 -8.643 1.00 4.15 C ATOM 60 CD PRO A 5 2.583 9.870 -8.104 1.00 44.44 C ATOM 0 HA PRO A 5 5.833 9.709 -7.933 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.874 12.191 -8.734 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.731 10.794 -9.782 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.666 12.012 -7.959 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.473 11.414 -9.595 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.724 9.934 -7.436 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.315 9.179 -8.903 1.00 44.44 H new ATOM 68 N ALA A 6 4.378 11.484 -5.643 1.00 74.14 N ATOM 69 CA ALA A 6 4.638 12.284 -4.452 1.00 74.14 C ATOM 70 C ALA A 6 5.164 11.418 -3.312 1.00 31.40 C ATOM 71 O ALA A 6 5.965 11.870 -2.494 1.00 54.31 O ATOM 72 CB ALA A 6 3.375 13.016 -4.022 1.00 60.01 C ATOM 0 H ALA A 6 3.399 11.231 -5.776 1.00 74.14 H new ATOM 0 HA ALA A 6 5.405 13.018 -4.698 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.584 13.609 -3.132 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.043 13.673 -4.826 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.592 12.291 -3.800 1.00 60.01 H new ATOM 78 N CYS A 7 4.707 10.171 -3.265 1.00 72.21 N ATOM 79 CA CYS A 7 5.130 9.241 -2.224 1.00 63.12 C ATOM 80 C CYS A 7 6.619 8.928 -2.347 1.00 45.43 C ATOM 81 O CYS A 7 7.293 8.667 -1.351 1.00 34.30 O ATOM 82 CB CYS A 7 4.318 7.947 -2.307 1.00 12.42 C ATOM 83 SG CYS A 7 2.894 7.889 -1.171 1.00 64.43 S ATOM 0 H CYS A 7 4.044 9.781 -3.935 1.00 72.21 H new ATOM 0 HA CYS A 7 4.954 9.712 -1.257 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.960 7.820 -3.329 1.00 12.42 H new ATOM 0 HB3 CYS A 7 4.975 7.104 -2.093 1.00 12.42 H new ATOM 88 N GLY A 8 7.125 8.957 -3.576 1.00 13.31 N ATOM 89 CA GLY A 8 8.530 8.677 -3.806 1.00 65.02 C ATOM 90 C GLY A 8 8.817 8.295 -5.245 1.00 43.52 C ATOM 91 O GLY A 8 7.993 8.496 -6.139 1.00 15.23 O ATOM 0 H GLY A 8 6.587 9.169 -4.416 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.120 9.554 -3.542 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.849 7.868 -3.148 1.00 65.02 H new ATOM 95 N PRO A 9 10.010 7.734 -5.487 1.00 54.12 N ATOM 96 CA PRO A 9 10.431 7.314 -6.826 1.00 64.34 C ATOM 97 C PRO A 9 9.652 6.103 -7.327 1.00 13.24 C ATOM 98 O PRO A 9 8.671 5.687 -6.710 1.00 40.04 O ATOM 99 CB PRO A 9 11.908 6.958 -6.639 1.00 55.01 C ATOM 100 CG PRO A 9 12.032 6.600 -5.198 1.00 74.23 C ATOM 101 CD PRO A 9 11.041 7.465 -4.470 1.00 42.12 C ATOM 0 HA PRO A 9 10.256 8.092 -7.569 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.199 6.126 -7.280 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.553 7.798 -6.895 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.819 5.543 -5.039 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.045 6.779 -4.837 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.625 6.955 -3.601 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.500 8.386 -4.110 1.00 42.12 H new ATOM 109 N ASN A 10 10.093 5.541 -8.447 1.00 41.13 N ATOM 110 CA ASN A 10 9.436 4.377 -9.029 1.00 74.12 C ATOM 111 C ASN A 10 9.268 3.272 -7.993 1.00 52.11 C ATOM 112 O ASN A 10 10.132 3.069 -7.139 1.00 61.40 O ATOM 113 CB ASN A 10 10.239 3.856 -10.222 1.00 44.45 C ATOM 114 CG ASN A 10 10.134 4.764 -11.432 1.00 2.14 C ATOM 115 OD1 ASN A 10 10.367 5.968 -11.340 1.00 71.44 O ATOM 116 ND2 ASN A 10 9.780 4.188 -12.575 1.00 25.43 N ATOM 0 H ASN A 10 10.903 5.873 -8.970 1.00 41.13 H new ATOM 0 HA ASN A 10 8.447 4.682 -9.371 1.00 74.12 H new ATOM 0 HB2 ASN A 10 11.286 3.757 -9.936 1.00 44.45 H new ATOM 0 HB3 ASN A 10 9.885 2.860 -10.487 1.00 44.45 H new ATOM 0 HD21 ASN A 10 9.692 4.748 -13.423 1.00 25.43 H new ATOM 0 HD22 ASN A 10 9.596 3.185 -12.605 1.00 25.43 H new