USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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 4 ASN :FLIP amide:sc= 0.99 F(o=-0.62,f=0.99) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.39 F(o=-1,f=-0.39) USER MOD Single : A 11 TYR OH : rot 121:sc= 1.35 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.920 1.360 3.933 1.00 0.00 N ATOM 19 CA CYS A 2 -3.565 0.206 3.052 1.00 0.00 C ATOM 20 C CYS A 2 -2.527 -0.605 3.843 1.00 0.00 C ATOM 21 O CYS A 2 -1.938 -0.096 4.780 1.00 0.00 O ATOM 22 CB CYS A 2 -2.974 0.748 1.759 1.00 0.00 C ATOM 23 SG CYS A 2 -3.079 -0.246 0.252 1.00 0.00 S ATOM 0 HA CYS A 2 -4.421 -0.416 2.789 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.455 1.704 1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.920 0.955 1.942 1.00 0.00 H new ATOM 28 N CYS A 3 -2.326 -1.837 3.449 1.00 0.00 N ATOM 29 CA CYS A 3 -1.335 -2.693 4.177 1.00 0.00 C ATOM 30 C CYS A 3 -0.864 -3.899 3.346 1.00 0.00 C ATOM 31 O CYS A 3 -1.045 -5.043 3.719 1.00 0.00 O ATOM 32 CB CYS A 3 -1.998 -3.153 5.494 1.00 0.00 C ATOM 33 SG CYS A 3 -0.897 -3.830 6.756 1.00 0.00 S ATOM 0 H CYS A 3 -2.798 -2.285 2.664 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.437 -2.109 4.376 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.528 -2.303 5.924 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.747 -3.908 5.254 1.00 0.00 H new ATOM 38 N ASN A 4 -0.267 -3.583 2.229 1.00 0.00 N ATOM 39 CA ASN A 4 0.261 -4.628 1.290 1.00 0.00 C ATOM 40 C ASN A 4 1.647 -4.213 0.749 1.00 0.00 C ATOM 41 O ASN A 4 2.057 -3.083 0.928 1.00 0.00 O ATOM 42 CB ASN A 4 -0.737 -4.793 0.127 1.00 0.00 C ATOM 43 CG ASN A 4 -2.097 -5.228 0.687 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.321 -6.499 0.880 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.965 -4.421 0.954 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.117 -2.624 1.917 1.00 0.00 H new ATOM 0 HA ASN A 4 0.374 -5.575 1.819 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.838 -3.854 -0.417 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.368 -5.534 -0.582 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.799 -3.426 0.806 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.860 -4.739 1.326 1.00 0.00 H new ATOM 52 N PRO A 5 2.340 -5.127 0.102 1.00 0.00 N ATOM 53 CA PRO A 5 3.523 -4.787 -0.742 1.00 0.00 C ATOM 54 C PRO A 5 3.010 -3.969 -1.935 1.00 0.00 C ATOM 55 O PRO A 5 3.708 -3.139 -2.486 1.00 0.00 O ATOM 56 CB PRO A 5 4.143 -6.123 -1.157 1.00 0.00 C ATOM 57 CG PRO A 5 3.301 -7.239 -0.507 1.00 0.00 C ATOM 58 CD PRO A 5 2.056 -6.591 0.117 1.00 0.00 C ATOM 0 HA PRO A 5 4.281 -4.190 -0.235 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.145 -6.225 -2.242 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.181 -6.184 -0.829 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.012 -7.981 -1.251 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.882 -7.760 0.254 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.159 -6.826 -0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.889 -6.951 1.132 1.00 0.00 H new ATOM 66 N ALA A 6 1.779 -4.254 -2.276 1.00 0.00 N ATOM 67 CA ALA A 6 1.092 -3.566 -3.410 1.00 0.00 C ATOM 68 C ALA A 6 0.789 -2.126 -2.974 1.00 0.00 C ATOM 69 O ALA A 6 0.718 -1.228 -3.791 1.00 0.00 O ATOM 70 CB ALA A 6 -0.208 -4.311 -3.731 1.00 0.00 C ATOM 0 H ALA A 6 1.207 -4.954 -1.803 1.00 0.00 H new ATOM 0 HA ALA A 6 1.719 -3.557 -4.302 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.717 -3.816 -4.558 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.021 -5.339 -4.010 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.855 -4.309 -2.854 1.00 0.00 H new ATOM 76 N CYS A 7 0.622 -1.965 -1.683 1.00 0.00 N ATOM 77 CA CYS A 7 0.326 -0.632 -1.096 1.00 0.00 C ATOM 78 C CYS A 7 1.577 0.249 -1.068 1.00 0.00 C ATOM 79 O CYS A 7 1.515 1.341 -0.546 1.00 0.00 O ATOM 80 CB CYS A 7 -0.174 -0.809 0.315 1.00 0.00 C ATOM 81 SG CYS A 7 -1.722 -1.698 0.588 1.00 0.00 S ATOM 0 H CYS A 7 0.681 -2.722 -1.002 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.430 -0.148 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.605 -1.323 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.282 0.183 0.753 1.00 0.00 H new ATOM 86 N GLY A 8 2.665 -0.240 -1.616 1.00 0.00 N ATOM 87 CA GLY A 8 3.950 0.537 -1.647 1.00 0.00 C ATOM 88 C GLY A 8 3.747 2.046 -1.898 1.00 0.00 C ATOM 89 O GLY A 8 4.500 2.868 -1.415 1.00 0.00 O ATOM 0 H GLY A 8 2.719 -1.161 -2.051 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.472 0.401 -0.700 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.594 0.130 -2.427 1.00 0.00 H new ATOM 93 N ARG A 9 2.719 2.345 -2.652 1.00 0.00 N ATOM 94 CA ARG A 9 2.358 3.746 -3.003 1.00 0.00 C ATOM 95 C ARG A 9 1.561 4.464 -1.895 1.00 0.00 C ATOM 96 O ARG A 9 1.842 5.605 -1.585 1.00 0.00 O ATOM 97 CB ARG A 9 1.532 3.696 -4.290 1.00 0.00 C ATOM 98 CG ARG A 9 2.307 3.052 -5.447 1.00 0.00 C ATOM 99 CD ARG A 9 3.442 3.972 -5.875 1.00 0.00 C ATOM 100 NE ARG A 9 4.152 3.344 -7.032 1.00 0.00 N ATOM 101 CZ ARG A 9 5.207 3.902 -7.572 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.671 5.034 -7.110 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.774 3.297 -8.578 1.00 0.00 N ATOM 0 H ARG A 9 2.094 1.645 -3.052 1.00 0.00 H new ATOM 0 HA ARG A 9 3.276 4.319 -3.131 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.615 3.134 -4.111 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.236 4.707 -4.570 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.705 2.086 -5.138 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.638 2.867 -6.288 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.051 4.950 -6.156 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.133 4.131 -5.047 1.00 0.00 H new ATOM 0 HE ARG A 9 3.807 2.461 -7.409 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.211 5.490 -6.322 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.493 5.461 -7.537 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.394 2.415 -8.922 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.597 3.706 -9.021 1.00 0.00 H new ATOM 117 N HIS A 10 0.597 3.769 -1.339 1.00 0.00 N ATOM 118 CA HIS A 10 -0.265 4.342 -0.252 1.00 0.00 C ATOM 119 C HIS A 10 -0.312 3.439 1.001 1.00 0.00 C ATOM 120 O HIS A 10 -1.346 3.236 1.606 1.00 0.00 O ATOM 121 CB HIS A 10 -1.677 4.549 -0.870 1.00 0.00 C ATOM 122 CG HIS A 10 -2.635 5.300 0.073 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.458 5.826 1.344 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 -3.864 5.579 -0.211 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 -3.571 6.390 1.766 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 -4.411 6.214 0.776 1.00 0.00 N flip ATOM 0 H HIS A 10 0.366 2.810 -1.597 1.00 0.00 H new ATOM 0 HA HIS A 10 0.148 5.287 0.100 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.583 5.105 -1.803 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.106 3.578 -1.119 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.361 5.321 -1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.750 6.883 2.710 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.378 6.538 0.782 1.00 0.00 H new ATOM 134 N TYR A 11 0.834 2.922 1.354 1.00 0.00 N ATOM 135 CA TYR A 11 0.947 2.029 2.554 1.00 0.00 C ATOM 136 C TYR A 11 0.849 2.883 3.810 1.00 0.00 C ATOM 137 O TYR A 11 1.182 4.053 3.801 1.00 0.00 O ATOM 138 CB TYR A 11 2.291 1.312 2.515 1.00 0.00 C ATOM 139 CG TYR A 11 2.561 0.431 3.744 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.171 0.962 4.866 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.217 -0.907 3.741 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.431 0.171 5.963 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.478 -1.698 4.838 1.00 0.00 C ATOM 144 CZ TYR A 11 3.088 -1.164 5.957 1.00 0.00 C ATOM 145 OH TYR A 11 3.350 -1.961 7.054 1.00 0.00 O ATOM 0 H TYR A 11 1.711 3.080 0.858 1.00 0.00 H new ATOM 0 HA TYR A 11 0.146 1.289 2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.336 0.693 1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.085 2.054 2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.446 2.006 4.882 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.740 -1.336 2.872 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.906 0.599 6.833 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.204 -2.743 4.823 1.00 0.00 H new ATOM 0 HH TYR A 11 2.512 -2.343 7.389 1.00 0.00 H new ATOM 155 N SER A 12 0.395 2.241 4.850 1.00 0.00 N ATOM 156 CA SER A 12 0.227 2.924 6.169 1.00 0.00 C ATOM 157 C SER A 12 -0.215 1.912 7.236 1.00 0.00 C ATOM 158 O SER A 12 -1.340 1.941 7.699 1.00 0.00 O ATOM 159 CB SER A 12 -0.828 4.045 6.005 1.00 0.00 C ATOM 160 OG SER A 12 -0.872 4.700 7.265 1.00 0.00 O ATOM 0 H SER A 12 0.128 1.256 4.844 1.00 0.00 H new ATOM 0 HA SER A 12 1.173 3.357 6.493 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.548 4.737 5.211 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.802 3.634 5.740 1.00 0.00 H new ATOM 0 HG SER A 12 -1.525 5.430 7.232 1.00 0.00 H new ATOM 166 N CYS A 13 0.691 1.038 7.598 1.00 0.00 N ATOM 167 CA CYS A 13 0.365 0.007 8.631 1.00 0.00 C ATOM 168 C CYS A 13 1.656 -0.559 9.242 1.00 0.00 C ATOM 169 O CYS A 13 1.687 -1.640 9.795 1.00 0.00 O ATOM 170 CB CYS A 13 -0.449 -1.106 7.961 1.00 0.00 C ATOM 171 SG CYS A 13 0.406 -2.296 6.905 1.00 0.00 S ATOM 0 H CYS A 13 1.639 0.994 7.224 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.217 0.454 9.437 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.952 -1.666 8.749 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.226 -0.631 7.361 1.00 0.00 H new