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 -53:sc= 0.00293 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= -0.153 X(o=-0.15,f=0) 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 1.835 -2.959 -6.421 1.00 35.32 N ATOM 36 CA ALA A 3 2.603 -3.053 -7.656 1.00 62.01 C ATOM 37 C ALA A 3 2.292 -1.885 -8.587 1.00 50.21 C ATOM 38 O ALA A 3 1.138 -1.476 -8.721 1.00 22.33 O ATOM 39 CB ALA A 3 2.321 -4.376 -8.354 1.00 12.31 C ATOM 0 HA ALA A 3 3.662 -3.008 -7.400 1.00 62.01 H new ATOM 0 HB1 ALA A 3 2.901 -4.432 -9.275 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.600 -5.200 -7.698 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.259 -4.444 -8.590 1.00 12.31 H new ATOM 45 N SER A 4 3.328 -1.353 -9.227 1.00 12.13 N ATOM 46 CA SER A 4 3.165 -0.228 -10.142 1.00 14.13 C ATOM 47 C SER A 4 2.415 0.917 -9.467 1.00 5.10 C ATOM 48 O SER A 4 1.664 1.647 -10.112 1.00 65.25 O ATOM 49 CB SER A 4 2.416 -0.672 -11.400 1.00 53.50 C ATOM 50 OG SER A 4 2.717 0.174 -12.496 1.00 24.24 O ATOM 0 H SER A 4 4.289 -1.682 -9.129 1.00 12.13 H new ATOM 0 HA SER A 4 4.156 0.127 -10.424 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.686 -1.699 -11.644 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.343 -0.661 -11.211 1.00 53.50 H new ATOM 0 HG SER A 4 2.561 1.107 -12.241 1.00 24.24 H new ATOM 56 N GLY A 5 2.624 1.065 -8.163 1.00 74.25 N ATOM 57 CA GLY A 5 1.960 2.123 -7.421 1.00 54.24 C ATOM 58 C GLY A 5 0.450 2.029 -7.505 1.00 20.44 C ATOM 59 O GLY A 5 -0.253 3.016 -7.281 1.00 51.23 O ATOM 0 H GLY A 5 3.240 0.473 -7.607 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.266 2.077 -6.376 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.283 3.090 -7.806 1.00 54.24 H new ATOM 63 N CYS A 6 -0.051 0.842 -7.828 1.00 51.44 N ATOM 64 CA CYS A 6 -1.488 0.625 -7.944 1.00 22.12 C ATOM 65 C CYS A 6 -2.203 1.015 -6.653 1.00 32.42 C ATOM 66 O CYS A 6 -1.567 1.394 -5.670 1.00 41.43 O ATOM 67 CB CYS A 6 -1.778 -0.840 -8.277 1.00 62.14 C ATOM 68 SG CYS A 6 -1.807 -1.205 -10.061 1.00 73.32 S ATOM 0 H CYS A 6 0.517 0.015 -8.014 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.862 1.256 -8.751 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -1.023 -1.466 -7.801 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.740 -1.116 -7.845 1.00 62.14 H new ATOM 73 N ARG A 7 -3.528 0.922 -6.665 1.00 23.04 N ATOM 74 CA ARG A 7 -4.329 1.265 -5.498 1.00 41.31 C ATOM 75 C ARG A 7 -4.608 0.030 -4.646 1.00 21.14 C ATOM 76 O ARG A 7 -4.645 -1.092 -5.153 1.00 45.42 O ATOM 77 CB ARG A 7 -5.649 1.909 -5.929 1.00 43.14 C ATOM 78 CG ARG A 7 -5.554 3.412 -6.135 1.00 71.51 C ATOM 79 CD ARG A 7 -5.871 4.171 -4.855 1.00 54.43 C ATOM 80 NE ARG A 7 -7.256 3.978 -4.434 1.00 40.42 N ATOM 81 CZ ARG A 7 -7.742 4.426 -3.281 1.00 3.22 C ATOM 82 NH1 ARG A 7 -6.959 5.087 -2.439 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -9.014 4.211 -2.967 1.00 14.11 N ATOM 0 H ARG A 7 -4.070 0.611 -7.471 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.763 1.978 -4.899 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.985 1.444 -6.856 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.408 1.701 -5.175 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.551 3.671 -6.474 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -6.245 3.717 -6.921 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -5.201 3.840 -4.062 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -5.683 5.234 -5.008 1.00 54.43 H new ATOM 0 HE ARG A 7 -7.884 3.472 -5.058 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -5.981 5.253 -2.676 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -7.335 5.430 -1.555 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -9.619 3.702 -3.611 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -9.386 4.555 -2.082 1.00 14.11 H new ATOM 97 N LYS A 8 -4.804 0.243 -3.349 1.00 1.13 N ATOM 98 CA LYS A 8 -5.080 -0.851 -2.427 1.00 71.30 C ATOM 99 C LYS A 8 -6.561 -1.218 -2.445 1.00 21.10 C ATOM 100 O LYS A 8 -7.404 -0.418 -2.851 1.00 70.40 O ATOM 101 CB LYS A 8 -4.656 -0.469 -1.007 1.00 72.54 C ATOM 102 CG LYS A 8 -3.243 -0.899 -0.657 1.00 44.53 C ATOM 103 CD LYS A 8 -2.681 -0.086 0.497 1.00 70.32 C ATOM 104 CE LYS A 8 -3.104 -0.660 1.841 1.00 5.21 C ATOM 105 NZ LYS A 8 -2.624 0.175 2.977 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.777 1.165 -2.913 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.505 -1.718 -2.750 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.737 0.612 -0.891 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.350 -0.918 -0.297 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.239 -1.957 -0.394 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.600 -0.785 -1.530 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -1.593 -0.067 0.434 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -3.023 0.946 0.417 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -4.191 -0.734 1.878 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -2.712 -1.672 1.943 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -2.933 -0.250 3.875 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -1.585 0.225 2.957 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -3.018 1.134 2.894 1.00 31.55 H new ATOM 119 N LYS A 9 -6.871 -2.431 -2.001 1.00 71.40 N ATOM 120 CA LYS A 9 -8.250 -2.904 -1.963 1.00 54.21 C ATOM 121 C LYS A 9 -8.557 -3.579 -0.630 1.00 13.31 C ATOM 122 O LYS A 9 -7.653 -4.038 0.066 1.00 11.22 O ATOM 123 CB LYS A 9 -8.508 -3.880 -3.113 1.00 75.11 C ATOM 124 CG LYS A 9 -7.953 -3.409 -4.447 1.00 0.41 C ATOM 125 CD LYS A 9 -8.345 -4.348 -5.576 1.00 54.23 C ATOM 126 CE LYS A 9 -7.783 -5.745 -5.358 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.215 -6.688 -6.426 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.185 -3.105 -1.662 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.907 -2.041 -2.073 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.066 -4.845 -2.865 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.582 -4.037 -3.211 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.322 -2.406 -4.662 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -6.867 -3.343 -4.388 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.431 -4.399 -5.648 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -7.981 -3.952 -6.524 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -6.694 -5.699 -5.333 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -8.109 -6.121 -4.388 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -7.812 -7.629 -6.242 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.253 -6.752 -6.434 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -7.882 -6.343 -7.349 1.00 3.32 H new ATOM 141 N ARG A 10 -9.839 -3.635 -0.283 1.00 42.35 N ATOM 142 CA ARG A 10 -10.265 -4.254 0.966 1.00 52.01 C ATOM 143 C ARG A 10 -9.769 -5.695 1.056 1.00 11.11 C ATOM 144 O ARG A 10 -9.369 -6.159 2.124 1.00 74.55 O ATOM 145 CB ARG A 10 -11.790 -4.221 1.082 1.00 51.12 C ATOM 146 CG ARG A 10 -12.322 -4.919 2.323 1.00 13.14 C ATOM 147 CD ARG A 10 -11.825 -4.249 3.596 1.00 34.00 C ATOM 148 NE ARG A 10 -12.466 -2.957 3.821 1.00 21.21 N ATOM 149 CZ ARG A 10 -13.722 -2.822 4.234 1.00 24.23 C ATOM 150 NH1 ARG A 10 -14.465 -3.895 4.468 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -14.236 -1.612 4.416 1.00 23.03 N ATOM 0 H ARG A 10 -10.600 -3.259 -0.849 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.832 -3.686 1.790 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.123 -3.183 1.088 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.223 -4.689 0.198 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -13.412 -4.910 2.308 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -12.011 -5.964 2.315 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -12.017 -4.902 4.448 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -10.745 -4.112 3.536 1.00 34.00 H new ATOM 0 HE ARG A 10 -11.920 -2.112 3.652 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -14.073 -4.827 4.331 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -15.429 -3.789 4.785 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -13.667 -0.784 4.239 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -15.200 -1.510 4.733 1.00 23.03 H new ATOM 165 N HIS A 11 -9.799 -6.396 -0.072 1.00 63.14 N ATOM 166 CA HIS A 11 -9.352 -7.784 -0.120 1.00 63.21 C ATOM 167 C HIS A 11 -7.860 -7.885 0.181 1.00 34.14 C ATOM 168 O HIS A 11 -7.354 -8.957 0.512 1.00 62.34 O ATOM 169 CB HIS A 11 -9.648 -8.389 -1.493 1.00 2.34 C ATOM 170 CG HIS A 11 -11.109 -8.591 -1.756 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.588 -9.459 -2.714 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.198 -8.032 -1.177 1.00 60.12 C ATOM 173 CE1 HIS A 11 -12.909 -9.424 -2.715 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.304 -8.566 -1.791 1.00 71.45 N ATOM 0 H HIS A 11 -10.128 -6.027 -0.964 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.897 -8.342 0.641 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.235 -7.739 -2.264 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.136 -9.348 -1.577 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.197 -7.302 -0.381 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.556 -9.999 -3.361 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.273 -8.337 -1.570 1.00 71.45 H new ATOM 182 N GLY A 12 -7.159 -6.760 0.064 1.00 2.32 N ATOM 183 CA GLY A 12 -5.731 -6.745 0.327 1.00 52.31 C ATOM 184 C GLY A 12 -4.909 -6.668 -0.945 1.00 72.04 C ATOM 185 O GLY A 12 -3.729 -6.321 -0.909 1.00 53.04 O ATOM 0 H GLY A 12 -7.554 -5.860 -0.208 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.491 -5.894 0.964 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.457 -7.644 0.880 1.00 52.31 H new ATOM 189 N GLY A 13 -5.533 -6.995 -2.072 1.00 52.32 N ATOM 190 CA GLY A 13 -4.834 -6.957 -3.344 1.00 72.10 C ATOM 191 C GLY A 13 -4.638 -5.543 -3.855 1.00 54.41 C ATOM 192 O GLY A 13 -4.846 -4.575 -3.122 1.00 73.41 O ATOM 0 H GLY A 13 -6.509 -7.285 -2.128 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.862 -7.439 -3.236 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.395 -7.532 -4.081 1.00 72.10 H new ATOM 196 N CYS A 14 -4.234 -5.422 -5.115 1.00 62.11 N ATOM 197 CA CYS A 14 -4.006 -4.116 -5.724 1.00 14.51 C ATOM 198 C CYS A 14 -4.834 -3.959 -6.996 1.00 15.33 C ATOM 199 O CYS A 14 -4.888 -4.863 -7.830 1.00 61.41 O ATOM 200 CB CYS A 14 -2.521 -3.930 -6.041 1.00 44.31 C ATOM 201 SG CYS A 14 -1.410 -4.326 -4.653 1.00 42.51 S ATOM 0 H CYS A 14 -4.058 -6.213 -5.735 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.316 -3.351 -5.013 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.260 -4.559 -6.892 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.352 -2.897 -6.345 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.176 -4.140 -5.018 1.00 42.51 H new ATOM 206 N SER A 15 -5.475 -2.803 -7.139 1.00 43.14 N ATOM 207 CA SER A 15 -6.302 -2.527 -8.307 1.00 44.33 C ATOM 208 C SER A 15 -5.480 -1.866 -9.410 1.00 53.15 C ATOM 209 O SER A 15 -4.760 -0.896 -9.167 1.00 4.22 O ATOM 210 CB SER A 15 -7.479 -1.629 -7.925 1.00 62.42 C ATOM 211 OG SER A 15 -8.424 -1.550 -8.978 1.00 33.25 O ATOM 0 H SER A 15 -5.437 -2.043 -6.460 1.00 43.14 H new ATOM 0 HA SER A 15 -6.686 -3.476 -8.682 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.961 -2.018 -7.028 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.115 -0.630 -7.683 1.00 62.42 H new ATOM 0 HG SER A 15 -9.167 -0.971 -8.708 1.00 33.25 H new ATOM 217 N CYS A 16 -5.594 -2.396 -10.623 1.00 24.54 N ATOM 218 CA CYS A 16 -4.862 -1.860 -11.765 1.00 0.51 C ATOM 219 C CYS A 16 -5.759 -1.781 -12.997 1.00 2.04 C ATOM 220 O CYS A 16 -6.609 -2.645 -13.215 1.00 12.32 O ATOM 221 CB CYS A 16 -3.638 -2.727 -12.065 1.00 43.33 C ATOM 222 SG CYS A 16 -2.609 -3.091 -10.607 1.00 45.03 S ATOM 0 H CYS A 16 -6.187 -3.197 -10.841 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.531 -0.852 -11.513 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.971 -3.667 -12.505 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -3.025 -2.224 -12.813 1.00 43.33 H new