USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 SER OG : rot -52:sc= 0.0844 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.285 X(o=-0.29,f=-0.015) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ALA A 3 1.860 -3.009 -6.458 1.00 35.32 N ATOM 36 CA ALA A 3 2.662 -3.055 -7.675 1.00 62.01 C ATOM 37 C ALA A 3 2.346 -1.873 -8.586 1.00 50.21 C ATOM 38 O ALA A 3 1.191 -1.467 -8.714 1.00 22.33 O ATOM 39 CB ALA A 3 2.429 -4.367 -8.410 1.00 12.31 C ATOM 0 HA ALA A 3 3.713 -2.991 -7.392 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.034 -4.388 -9.317 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.711 -5.200 -7.766 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.375 -4.454 -8.675 1.00 12.31 H new ATOM 45 N SER A 4 3.381 -1.323 -9.213 1.00 12.13 N ATOM 46 CA SER A 4 3.215 -0.184 -10.108 1.00 14.13 C ATOM 47 C SER A 4 2.454 0.943 -9.417 1.00 5.10 C ATOM 48 O SER A 4 1.702 1.682 -10.052 1.00 65.25 O ATOM 49 CB SER A 4 2.475 -0.610 -11.377 1.00 53.50 C ATOM 50 OG SER A 4 2.681 0.323 -12.425 1.00 24.24 O ATOM 0 H SER A 4 4.343 -1.648 -9.118 1.00 12.13 H new ATOM 0 HA SER A 4 4.206 0.182 -10.378 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.820 -1.595 -11.690 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.409 -0.698 -11.168 1.00 53.50 H new ATOM 0 HG SER A 4 2.460 1.224 -12.109 1.00 24.24 H new ATOM 56 N GLY A 5 2.655 1.070 -8.109 1.00 74.25 N ATOM 57 CA GLY A 5 1.982 2.108 -7.351 1.00 54.24 C ATOM 58 C GLY A 5 0.472 2.000 -7.434 1.00 20.44 C ATOM 59 O GLY A 5 -0.241 2.985 -7.235 1.00 51.23 O ATOM 0 H GLY A 5 3.273 0.472 -7.560 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.291 2.049 -6.307 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.294 3.084 -7.721 1.00 54.24 H new ATOM 63 N CYS A 6 -0.018 0.801 -7.728 1.00 51.44 N ATOM 64 CA CYS A 6 -1.453 0.567 -7.839 1.00 22.12 C ATOM 65 C CYS A 6 -2.168 0.949 -6.546 1.00 32.42 C ATOM 66 O CYS A 6 -1.533 1.337 -5.565 1.00 41.43 O ATOM 67 CB CYS A 6 -1.727 -0.901 -8.172 1.00 62.14 C ATOM 68 SG CYS A 6 -1.713 -1.275 -9.955 1.00 73.32 S ATOM 0 H CYS A 6 0.558 -0.025 -7.894 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.837 1.193 -8.644 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.980 -1.520 -7.676 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.697 -1.181 -7.761 1.00 62.14 H new ATOM 73 N ARG A 7 -3.492 0.836 -6.553 1.00 23.04 N ATOM 74 CA ARG A 7 -4.293 1.170 -5.382 1.00 41.31 C ATOM 75 C ARG A 7 -4.660 -0.086 -4.597 1.00 21.14 C ATOM 76 O ARG A 7 -4.922 -1.140 -5.177 1.00 45.42 O ATOM 77 CB ARG A 7 -5.565 1.911 -5.802 1.00 43.14 C ATOM 78 CG ARG A 7 -5.394 3.418 -5.881 1.00 71.51 C ATOM 79 CD ARG A 7 -6.703 4.143 -5.609 1.00 54.43 C ATOM 80 NE ARG A 7 -6.723 5.478 -6.199 1.00 40.42 N ATOM 81 CZ ARG A 7 -7.677 6.372 -5.963 1.00 3.22 C ATOM 82 NH1 ARG A 7 -8.684 6.074 -5.153 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -7.625 7.566 -6.538 1.00 14.11 N ATOM 0 H ARG A 7 -4.033 0.516 -7.357 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.698 1.818 -4.739 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.888 1.539 -6.774 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.360 1.681 -5.093 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.643 3.738 -5.159 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -5.024 3.692 -6.869 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -7.531 3.558 -6.009 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -6.858 4.220 -4.533 1.00 54.43 H new ATOM 0 HE ARG A 7 -5.963 5.739 -6.827 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -8.727 5.157 -4.709 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -9.415 6.762 -4.974 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -6.852 7.798 -7.162 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -8.358 8.252 -6.356 1.00 14.11 H new ATOM 97 N LYS A 8 -4.674 0.033 -3.274 1.00 1.13 N ATOM 98 CA LYS A 8 -5.008 -1.091 -2.408 1.00 71.30 C ATOM 99 C LYS A 8 -6.516 -1.312 -2.360 1.00 21.10 C ATOM 100 O LYS A 8 -7.297 -0.384 -2.572 1.00 70.40 O ATOM 101 CB LYS A 8 -4.473 -0.850 -0.995 1.00 72.54 C ATOM 102 CG LYS A 8 -3.080 -1.414 -0.767 1.00 44.53 C ATOM 103 CD LYS A 8 -2.537 -1.022 0.597 1.00 70.32 C ATOM 104 CE LYS A 8 -1.521 -2.035 1.103 1.00 5.21 C ATOM 105 NZ LYS A 8 -1.093 -1.742 2.498 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.458 0.897 -2.778 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.540 -1.985 -2.820 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.458 0.222 -0.799 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.159 -1.296 -0.275 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.108 -2.500 -0.850 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.408 -1.052 -1.545 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -2.072 -0.038 0.536 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -3.359 -0.943 1.308 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -1.952 -3.035 1.058 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -0.650 -2.034 0.448 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -0.401 -2.455 2.806 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -0.658 -0.798 2.537 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -1.920 -1.768 3.128 1.00 31.55 H new ATOM 119 N LYS A 9 -6.921 -2.547 -2.080 1.00 71.40 N ATOM 120 CA LYS A 9 -8.336 -2.890 -2.002 1.00 54.21 C ATOM 121 C LYS A 9 -8.665 -3.538 -0.660 1.00 13.31 C ATOM 122 O LYS A 9 -7.769 -3.875 0.113 1.00 11.22 O ATOM 123 CB LYS A 9 -8.717 -3.834 -3.144 1.00 75.11 C ATOM 124 CG LYS A 9 -8.158 -3.415 -4.493 1.00 0.41 C ATOM 125 CD LYS A 9 -8.540 -4.398 -5.585 1.00 54.23 C ATOM 126 CE LYS A 9 -7.987 -5.787 -5.303 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.260 -6.731 -6.422 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.288 -3.327 -1.903 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.913 -1.970 -2.093 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.361 -4.837 -2.909 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.804 -3.889 -3.212 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.530 -2.423 -4.749 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.072 -3.343 -4.431 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.626 -4.447 -5.668 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.163 -4.043 -6.544 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -6.912 -5.723 -5.136 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -8.429 -6.174 -4.385 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -7.867 -7.666 -6.191 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.287 -6.812 -6.565 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -7.817 -6.375 -7.293 1.00 3.32 H new ATOM 141 N ARG A 10 -9.955 -3.711 -0.393 1.00 42.35 N ATOM 142 CA ARG A 10 -10.402 -4.319 0.855 1.00 52.01 C ATOM 143 C ARG A 10 -9.773 -5.696 1.044 1.00 11.11 C ATOM 144 O ARG A 10 -9.293 -6.026 2.129 1.00 74.55 O ATOM 145 CB ARG A 10 -11.928 -4.437 0.872 1.00 51.12 C ATOM 146 CG ARG A 10 -12.540 -4.216 2.245 1.00 13.14 C ATOM 147 CD ARG A 10 -13.874 -4.933 2.382 1.00 34.00 C ATOM 148 NE ARG A 10 -14.983 -3.998 2.555 1.00 21.21 N ATOM 149 CZ ARG A 10 -15.547 -3.334 1.553 1.00 24.23 C ATOM 150 NH1 ARG A 10 -15.109 -3.501 0.312 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -16.552 -2.501 1.791 1.00 23.03 N ATOM 0 H ARG A 10 -10.709 -3.439 -1.024 1.00 42.35 H new ATOM 0 HA ARG A 10 -10.085 -3.677 1.677 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.348 -3.712 0.175 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.212 -5.426 0.512 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.853 -4.573 3.012 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -12.680 -3.148 2.415 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -14.050 -5.544 1.497 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -13.835 -5.611 3.235 1.00 34.00 H new ATOM 0 HE ARG A 10 -15.344 -3.847 3.497 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -14.337 -4.141 0.125 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -15.544 -2.990 -0.456 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -16.892 -2.371 2.744 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -16.985 -1.991 1.021 1.00 23.03 H new ATOM 165 N HIS A 11 -9.778 -6.494 -0.018 1.00 63.14 N ATOM 166 CA HIS A 11 -9.208 -7.836 0.031 1.00 63.21 C ATOM 167 C HIS A 11 -7.705 -7.778 0.288 1.00 34.14 C ATOM 168 O HIS A 11 -7.096 -8.767 0.695 1.00 62.34 O ATOM 169 CB HIS A 11 -9.486 -8.580 -1.276 1.00 2.34 C ATOM 170 CG HIS A 11 -10.934 -8.890 -1.492 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.370 -9.936 -2.278 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.049 -8.287 -1.018 1.00 60.12 C ATOM 173 CE1 HIS A 11 -12.691 -9.961 -2.280 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.128 -8.972 -1.523 1.00 71.45 N ATOM 0 H HIS A 11 -10.170 -6.235 -0.923 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.679 -8.375 0.853 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.123 -7.980 -2.110 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -8.919 -9.511 -1.282 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.084 -7.428 -0.365 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.308 -10.670 -2.811 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.107 -8.752 -1.342 1.00 71.45 H new ATOM 182 N GLY A 12 -7.113 -6.612 0.047 1.00 2.32 N ATOM 183 CA GLY A 12 -5.686 -6.448 0.258 1.00 52.31 C ATOM 184 C GLY A 12 -4.908 -6.415 -1.043 1.00 72.04 C ATOM 185 O GLY A 12 -3.765 -5.961 -1.080 1.00 53.04 O ATOM 0 H GLY A 12 -7.595 -5.779 -0.290 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.507 -5.524 0.808 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.317 -7.265 0.878 1.00 52.31 H new ATOM 189 N GLY A 13 -5.530 -6.899 -2.115 1.00 52.32 N ATOM 190 CA GLY A 13 -4.872 -6.916 -3.408 1.00 72.10 C ATOM 191 C GLY A 13 -4.619 -5.521 -3.948 1.00 54.41 C ATOM 192 O GLY A 13 -4.753 -4.534 -3.225 1.00 73.41 O ATOM 0 H GLY A 13 -6.477 -7.279 -2.110 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.924 -7.447 -3.323 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.486 -7.471 -4.117 1.00 72.10 H new ATOM 196 N CYS A 14 -4.251 -5.440 -5.222 1.00 62.11 N ATOM 197 CA CYS A 14 -3.977 -4.158 -5.859 1.00 14.51 C ATOM 198 C CYS A 14 -4.808 -3.991 -7.129 1.00 15.33 C ATOM 199 O CYS A 14 -4.783 -4.845 -8.015 1.00 61.41 O ATOM 200 CB CYS A 14 -2.488 -4.037 -6.191 1.00 44.31 C ATOM 201 SG CYS A 14 -1.382 -4.457 -4.807 1.00 42.51 S ATOM 0 H CYS A 14 -4.136 -6.248 -5.834 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.252 -3.368 -5.160 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.261 -4.689 -7.035 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.280 -3.016 -6.512 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.145 -4.327 -5.185 1.00 42.51 H new ATOM 206 N SER A 15 -5.541 -2.886 -7.208 1.00 43.14 N ATOM 207 CA SER A 15 -6.382 -2.609 -8.367 1.00 44.33 C ATOM 208 C SER A 15 -5.583 -1.917 -9.466 1.00 53.15 C ATOM 209 O SER A 15 -5.214 -0.749 -9.339 1.00 4.22 O ATOM 210 CB SER A 15 -7.574 -1.739 -7.962 1.00 62.42 C ATOM 211 OG SER A 15 -8.570 -1.736 -8.971 1.00 33.25 O ATOM 0 H SER A 15 -5.570 -2.168 -6.484 1.00 43.14 H new ATOM 0 HA SER A 15 -6.749 -3.560 -8.754 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.998 -2.110 -7.029 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.237 -0.719 -7.776 1.00 62.42 H new ATOM 0 HG SER A 15 -9.321 -1.175 -8.687 1.00 33.25 H new ATOM 217 N CYS A 16 -5.316 -2.646 -10.544 1.00 24.54 N ATOM 218 CA CYS A 16 -4.560 -2.105 -11.666 1.00 0.51 C ATOM 219 C CYS A 16 -5.411 -2.075 -12.932 1.00 2.04 C ATOM 220 O CYS A 16 -6.548 -2.545 -12.939 1.00 12.32 O ATOM 221 CB CYS A 16 -3.298 -2.936 -11.906 1.00 43.33 C ATOM 222 SG CYS A 16 -2.297 -3.217 -10.410 1.00 45.03 S ATOM 0 H CYS A 16 -5.613 -3.614 -10.664 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.272 -1.083 -11.419 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.585 -3.901 -12.324 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.683 -2.435 -12.653 1.00 43.33 H new