USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 1 ILE N :NH3+ -148:sc= -0.114 (180deg=-0.865) 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 Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.727 0.155 0.192 1.00 1.14 N ATOM 2 CA ILE A 1 2.269 0.037 -1.157 1.00 14.30 C ATOM 3 C ILE A 1 1.913 1.255 -2.001 1.00 61.05 C ATOM 4 O ILE A 1 1.155 1.154 -2.966 1.00 62.34 O ATOM 5 CB ILE A 1 1.754 -1.232 -1.861 1.00 43.05 C ATOM 6 CG1 ILE A 1 1.939 -2.454 -0.959 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.475 -1.431 -3.186 1.00 63.22 C ATOM 8 CD1 ILE A 1 3.387 -2.772 -0.662 1.00 71.50 C ATOM 0 H1 ILE A 1 2.362 -0.320 0.864 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.644 1.160 0.446 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.788 -0.291 0.229 1.00 1.14 H new ATOM 0 HA ILE A 1 3.353 -0.028 -1.058 1.00 14.30 H new ATOM 0 HB ILE A 1 0.690 -1.111 -2.062 1.00 43.05 H new ATOM 0 HG12 ILE A 1 1.413 -2.285 -0.020 1.00 11.04 H new ATOM 0 HG13 ILE A 1 1.475 -3.319 -1.433 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.101 -2.332 -3.672 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.297 -0.570 -3.830 1.00 63.22 H new ATOM 0 HG23 ILE A 1 3.545 -1.534 -3.006 1.00 63.22 H new ATOM 0 HD11 ILE A 1 3.442 -3.649 -0.018 1.00 71.50 H new ATOM 0 HD12 ILE A 1 3.914 -2.973 -1.595 1.00 71.50 H new ATOM 0 HD13 ILE A 1 3.850 -1.923 -0.159 1.00 71.50 H new 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 H CYS A 2 3.096 2.506 -0.838 1.00 13.51 H new 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 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 ATOM 123 N TYR A 11 8.150 2.558 -8.072 1.00 23.51 N ATOM 124 CA TYR A 11 7.868 1.473 -7.139 1.00 21.13 C ATOM 125 C TYR A 11 7.150 0.324 -7.841 1.00 1.03 C ATOM 126 O TYR A 11 6.758 0.438 -9.002 1.00 53.40 O ATOM 127 CB TYR A 11 7.019 1.983 -5.973 1.00 73.40 C ATOM 128 CG TYR A 11 7.248 1.230 -4.682 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.248 0.441 -4.127 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.465 1.306 -4.018 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.452 -0.247 -2.948 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.680 0.620 -2.839 1.00 45.15 C ATOM 133 CZ TYR A 11 7.670 -0.155 -2.307 1.00 62.35 C ATOM 134 OH TYR A 11 7.879 -0.841 -1.133 1.00 62.52 O ATOM 0 H TYR A 11 7.424 2.711 -8.772 1.00 23.51 H new ATOM 0 HA TYR A 11 8.818 1.103 -6.754 1.00 21.13 H new ATOM 0 HB2 TYR A 11 7.236 3.039 -5.811 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.965 1.912 -6.243 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.294 0.365 -4.627 1.00 33.33 H new ATOM 0 HD2 TYR A 11 9.258 1.912 -4.431 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.663 -0.854 -2.530 1.00 31.31 H new ATOM 0 HE2 TYR A 11 9.633 0.690 -2.336 1.00 45.15 H new ATOM 0 HH TYR A 11 8.789 -0.670 -0.812 1.00 62.52 H new ATOM 144 N GLY A 12 6.980 -0.784 -7.125 1.00 34.32 N ATOM 145 CA GLY A 12 6.309 -1.939 -7.694 1.00 55.53 C ATOM 146 C GLY A 12 4.902 -1.621 -8.159 1.00 15.22 C ATOM 147 O GLY A 12 4.506 -1.994 -9.263 1.00 31.41 O ATOM 0 H GLY A 12 7.295 -0.902 -6.162 1.00 34.32 H new ATOM 0 HA2 GLY A 12 6.890 -2.315 -8.536 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.272 -2.736 -6.951 1.00 55.53 H new ATOM 151 N CYS A 13 4.143 -0.930 -7.315 1.00 54.31 N ATOM 152 CA CYS A 13 2.771 -0.564 -7.643 1.00 75.24 C ATOM 153 C CYS A 13 1.903 -1.807 -7.817 1.00 21.12 C ATOM 154 O CYS A 13 1.218 -1.961 -8.828 1.00 43.05 O ATOM 155 CB CYS A 13 2.738 0.278 -8.920 1.00 11.42 C ATOM 156 SG CYS A 13 1.315 1.411 -9.027 1.00 72.53 S ATOM 0 H CYS A 13 4.456 -0.612 -6.398 1.00 54.31 H new ATOM 0 HA CYS A 13 2.370 0.024 -6.817 1.00 75.24 H new ATOM 0 HB2 CYS A 13 3.658 0.860 -8.983 1.00 11.42 H new ATOM 0 HB3 CYS A 13 2.723 -0.389 -9.782 1.00 11.42 H new TER 161 CYS A 13