USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 128 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0412 (180deg=-0.0412) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.553 -1.142 -3.273 1.00 0.00 N ATOM 2 CA GLY A 1 11.590 -2.570 -3.185 1.00 0.00 C ATOM 3 C GLY A 1 10.639 -3.143 -2.141 1.00 0.00 C ATOM 4 O GLY A 1 10.438 -4.375 -2.069 1.00 0.00 O ATOM 0 H2 GLY A 1 12.223 -0.822 -4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.343 -2.992 -4.159 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.607 -2.885 -2.950 1.00 0.00 H new ATOM 8 N VAL A 2 10.045 -2.280 -1.345 1.00 0.00 N ATOM 9 CA VAL A 2 9.123 -2.696 -0.318 1.00 0.00 C ATOM 10 C VAL A 2 7.704 -2.544 -0.838 1.00 0.00 C ATOM 11 O VAL A 2 7.284 -1.444 -1.196 1.00 0.00 O ATOM 12 CB VAL A 2 9.300 -1.853 0.975 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.371 -2.333 2.085 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.753 -1.883 1.436 1.00 0.00 C ATOM 0 H VAL A 2 10.190 -1.271 -1.394 1.00 0.00 H new ATOM 0 HA VAL A 2 9.325 -3.738 -0.069 1.00 0.00 H new ATOM 0 HB VAL A 2 9.030 -0.823 0.742 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.521 -1.722 2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.336 -2.247 1.756 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.592 -3.374 2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.859 -1.288 2.343 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.049 -2.912 1.641 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.391 -1.471 0.654 1.00 0.00 H new ATOM 37 N ARG A 4 4.036 -2.142 -0.405 1.00 0.00 N ATOM 38 CA ARG A 4 3.135 -1.638 0.590 1.00 0.00 C ATOM 39 C ARG A 4 1.710 -1.734 0.096 1.00 0.00 C ATOM 40 O ARG A 4 1.364 -1.147 -0.929 1.00 0.00 O ATOM 41 CB ARG A 4 3.487 -0.183 0.925 1.00 0.00 C ATOM 42 CG ARG A 4 4.804 -0.008 1.676 1.00 0.00 C ATOM 43 CD ARG A 4 4.705 -0.565 3.095 1.00 0.00 C ATOM 44 NE ARG A 4 3.693 0.161 3.882 1.00 0.00 N ATOM 45 CZ ARG A 4 2.630 -0.385 4.487 1.00 0.00 C ATOM 46 NH1 ARG A 4 2.451 -1.711 4.487 1.00 0.00 N ATOM 47 NH2 ARG A 4 1.760 0.396 5.124 1.00 0.00 N ATOM 0 HA ARG A 4 3.231 -2.239 1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.533 0.389 -0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.682 0.244 1.524 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.604 -0.516 1.137 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.067 1.049 1.714 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.449 -1.624 3.056 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.675 -0.490 3.587 1.00 0.00 H new ATOM 0 HE ARG A 4 3.813 1.170 3.974 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.128 -2.317 4.023 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.638 -2.116 4.951 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.905 1.405 5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.949 -0.015 5.586 1.00 0.00 H new ATOM 61 N CYS A 5 0.918 -2.510 0.779 1.00 0.00 N ATOM 62 CA CYS A 5 -0.477 -2.651 0.463 1.00 0.00 C ATOM 63 C CYS A 5 -1.298 -1.872 1.475 1.00 0.00 C ATOM 64 O CYS A 5 -1.171 -2.081 2.689 1.00 0.00 O ATOM 65 CB CYS A 5 -0.885 -4.126 0.471 1.00 0.00 C ATOM 66 SG CYS A 5 0.082 -5.199 -0.656 1.00 0.00 S ATOM 0 H CYS A 5 1.223 -3.067 1.577 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.660 -2.256 -0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.788 -4.509 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.939 -4.198 0.203 1.00 0.00 H new ATOM 71 N VAL A 6 -2.080 -0.944 0.988 1.00 0.00 N ATOM 72 CA VAL A 6 -2.928 -0.126 1.831 1.00 0.00 C ATOM 73 C VAL A 6 -4.368 -0.360 1.415 1.00 0.00 C ATOM 74 O VAL A 6 -4.671 -0.391 0.219 1.00 0.00 O ATOM 75 CB VAL A 6 -2.594 1.386 1.687 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.400 2.231 2.662 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.102 1.647 1.859 1.00 0.00 C ATOM 0 H VAL A 6 -2.151 -0.730 -0.007 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.764 -0.404 2.872 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.874 1.680 0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.141 3.282 2.533 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.464 2.093 2.469 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.173 1.924 3.683 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.905 2.714 1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.787 1.317 2.849 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.547 1.097 1.099 1.00 0.00 H new ATOM 100 N ARG A 8 -7.621 1.077 1.006 1.00 0.00 N ATOM 101 CA ARG A 8 -8.319 2.328 0.892 1.00 0.00 C ATOM 102 C ARG A 8 -9.729 2.074 0.408 1.00 0.00 C ATOM 103 O ARG A 8 -9.956 1.809 -0.789 1.00 0.00 O ATOM 104 CB ARG A 8 -7.564 3.266 -0.048 1.00 0.00 C ATOM 105 CG ARG A 8 -6.174 3.632 0.465 1.00 0.00 C ATOM 106 CD ARG A 8 -5.393 4.459 -0.535 1.00 0.00 C ATOM 107 NE ARG A 8 -6.046 5.736 -0.853 1.00 0.00 N ATOM 108 CZ ARG A 8 -6.012 6.324 -2.058 1.00 0.00 C ATOM 109 NH1 ARG A 8 -5.535 5.663 -3.109 1.00 0.00 N ATOM 110 NH2 ARG A 8 -6.497 7.547 -2.222 1.00 0.00 N ATOM 0 HA ARG A 8 -8.373 2.812 1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.472 2.794 -1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.146 4.177 -0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.268 4.187 1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.621 2.721 0.691 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.397 4.655 -0.138 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.263 3.884 -1.452 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.559 6.207 -0.108 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.195 4.708 -2.999 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.510 6.111 -4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.899 8.047 -1.429 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.468 7.988 -3.141 1.00 0.00 H new ATOM 124 N ARG A 9 -10.650 2.069 1.362 1.00 0.00 N ATOM 125 CA ARG A 9 -12.068 1.825 1.145 1.00 0.00 C ATOM 126 C ARG A 9 -12.268 0.523 0.360 1.00 0.00 C ATOM 127 O ARG A 9 -12.813 0.495 -0.755 1.00 0.00 O ATOM 128 CB ARG A 9 -12.760 3.029 0.478 1.00 0.00 C ATOM 129 CG ARG A 9 -14.267 2.879 0.347 1.00 0.00 C ATOM 130 CD ARG A 9 -14.888 4.056 -0.362 1.00 0.00 C ATOM 131 NE ARG A 9 -14.849 5.294 0.425 1.00 0.00 N ATOM 132 CZ ARG A 9 -14.841 6.526 -0.104 1.00 0.00 C ATOM 133 NH1 ARG A 9 -14.698 6.694 -1.422 1.00 0.00 N ATOM 134 NH2 ARG A 9 -14.956 7.592 0.686 1.00 0.00 N ATOM 0 H ARG A 9 -10.422 2.241 2.341 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.549 1.703 2.115 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.543 3.927 1.057 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.332 3.178 -0.513 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.495 1.964 -0.200 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.710 2.777 1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.369 4.218 -1.307 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.924 3.820 -0.604 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.826 5.212 1.441 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.594 5.883 -2.031 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.693 7.634 -1.819 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.050 7.472 1.694 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.950 8.529 0.283 1.00 0.00 H new ATOM 148 N GLY A 10 -11.749 -0.544 0.918 1.00 0.00 N ATOM 149 CA GLY A 10 -11.856 -1.823 0.324 1.00 0.00 C ATOM 150 C GLY A 10 -10.800 -2.107 -0.735 1.00 0.00 C ATOM 151 O GLY A 10 -10.481 -3.267 -0.993 1.00 0.00 O ATOM 0 H GLY A 10 -11.241 -0.533 1.802 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.786 -2.581 1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.843 -1.921 -0.127 1.00 0.00 H new ATOM 155 N VAL A 11 -10.243 -1.071 -1.341 1.00 0.00 N ATOM 156 CA VAL A 11 -9.253 -1.267 -2.382 1.00 0.00 C ATOM 157 C VAL A 11 -7.883 -1.429 -1.758 1.00 0.00 C ATOM 158 O VAL A 11 -7.282 -0.459 -1.291 1.00 0.00 O ATOM 159 CB VAL A 11 -9.225 -0.085 -3.399 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.195 -0.328 -4.502 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.597 0.126 -4.012 1.00 0.00 C ATOM 0 H VAL A 11 -10.458 -0.096 -1.132 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.528 -2.168 -2.930 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.938 0.813 -2.852 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.199 0.513 -5.195 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.204 -0.428 -4.059 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.446 -1.242 -5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.556 0.955 -4.719 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -10.906 -0.780 -4.533 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.316 0.355 -3.225 1.00 0.00 H new ATOM 184 N ARG A 13 -4.529 -1.550 -2.311 1.00 0.00 N ATOM 185 CA ARG A 13 -3.587 -1.180 -3.323 1.00 0.00 C ATOM 186 C ARG A 13 -2.189 -1.521 -2.882 1.00 0.00 C ATOM 187 O ARG A 13 -1.719 -1.031 -1.859 1.00 0.00 O ATOM 188 CB ARG A 13 -3.687 0.323 -3.658 1.00 0.00 C ATOM 189 CG ARG A 13 -2.698 0.795 -4.732 1.00 0.00 C ATOM 190 CD ARG A 13 -2.919 0.049 -6.036 1.00 0.00 C ATOM 191 NE ARG A 13 -1.948 0.394 -7.083 1.00 0.00 N ATOM 192 CZ ARG A 13 -1.845 -0.255 -8.255 1.00 0.00 C ATOM 193 NH1 ARG A 13 -2.639 -1.283 -8.514 1.00 0.00 N ATOM 194 NH2 ARG A 13 -0.953 0.127 -9.156 1.00 0.00 N ATOM 0 HA ARG A 13 -3.824 -1.743 -4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.701 0.543 -3.992 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.520 0.899 -2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.817 1.866 -4.896 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.676 0.637 -4.386 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.869 -1.023 -5.845 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.924 0.261 -6.400 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.313 1.174 -6.910 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.328 -1.582 -7.824 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.561 -1.776 -9.404 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.339 0.918 -8.962 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.880 -0.370 -10.044 1.00 0.00 H new ATOM 208 N CYS A 14 -1.556 -2.378 -3.622 1.00 0.00 N ATOM 209 CA CYS A 14 -0.188 -2.729 -3.374 1.00 0.00 C ATOM 210 C CYS A 14 0.699 -1.963 -4.323 1.00 0.00 C ATOM 211 O CYS A 14 0.510 -2.017 -5.542 1.00 0.00 O ATOM 212 CB CYS A 14 0.017 -4.228 -3.531 1.00 0.00 C ATOM 213 SG CYS A 14 -0.989 -5.221 -2.380 1.00 0.00 S ATOM 0 H CYS A 14 -1.974 -2.857 -4.419 1.00 0.00 H new ATOM 0 HA CYS A 14 0.074 -2.466 -2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.225 -4.515 -4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.070 -4.461 -3.375 1.00 0.00 H new ATOM 218 N VAL A 15 1.607 -1.211 -3.776 1.00 0.00 N ATOM 219 CA VAL A 15 2.529 -0.427 -4.553 1.00 0.00 C ATOM 220 C VAL A 15 3.935 -0.638 -4.025 1.00 0.00 C ATOM 221 O VAL A 15 4.135 -0.838 -2.828 1.00 0.00 O ATOM 222 CB VAL A 15 2.147 1.083 -4.547 1.00 0.00 C ATOM 223 CG1 VAL A 15 2.142 1.661 -3.138 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.058 1.896 -5.461 1.00 0.00 C ATOM 0 H VAL A 15 1.732 -1.121 -2.768 1.00 0.00 H new ATOM 0 HA VAL A 15 2.482 -0.759 -5.590 1.00 0.00 H new ATOM 0 HB VAL A 15 1.131 1.152 -4.937 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.871 2.716 -3.178 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.417 1.123 -2.527 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.134 1.558 -2.699 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.761 2.944 -5.431 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.090 1.801 -5.124 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.974 1.524 -6.482 1.00 0.00 H new ATOM 247 N ARG A 17 7.545 0.518 -3.117 1.00 0.00 N ATOM 248 CA ARG A 17 8.303 1.667 -2.695 1.00 0.00 C ATOM 249 C ARG A 17 9.655 1.226 -2.195 1.00 0.00 C ATOM 250 O ARG A 17 9.755 0.637 -1.110 1.00 0.00 O ATOM 251 CB ARG A 17 7.573 2.426 -1.591 1.00 0.00 C ATOM 252 CG ARG A 17 6.304 3.109 -2.031 1.00 0.00 C ATOM 253 CD ARG A 17 5.665 3.844 -0.877 1.00 0.00 C ATOM 254 NE ARG A 17 4.556 4.670 -1.325 1.00 0.00 N ATOM 255 CZ ARG A 17 3.905 5.559 -0.574 1.00 0.00 C ATOM 256 NH1 ARG A 17 4.193 5.686 0.728 1.00 0.00 N ATOM 257 NH2 ARG A 17 2.962 6.314 -1.129 1.00 0.00 N ATOM 0 HA ARG A 17 8.424 2.332 -3.550 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.335 1.730 -0.786 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.248 3.175 -1.176 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.523 3.809 -2.838 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.607 2.371 -2.429 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.311 3.126 -0.137 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.410 4.468 -0.384 1.00 0.00 H new ATOM 0 HE ARG A 17 4.251 4.561 -2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.914 5.101 1.150 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.691 6.368 1.297 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.743 6.210 -2.120 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.458 6.997 -0.564 1.00 0.00 H new ATOM 271 N ARG A 18 10.671 1.460 -3.010 1.00 0.00 N ATOM 272 CA ARG A 18 12.070 1.144 -2.690 1.00 0.00 C ATOM 273 C ARG A 18 12.222 -0.370 -2.439 1.00 0.00 C ATOM 274 O ARG A 18 12.891 -0.815 -1.514 1.00 0.00 O ATOM 275 CB ARG A 18 12.562 2.012 -1.496 1.00 0.00 C ATOM 276 CG ARG A 18 14.068 1.968 -1.205 1.00 0.00 C ATOM 277 CD ARG A 18 14.911 2.411 -2.403 1.00 0.00 C ATOM 278 NE ARG A 18 14.534 3.735 -2.920 1.00 0.00 N ATOM 279 CZ ARG A 18 15.361 4.782 -3.071 1.00 0.00 C ATOM 280 NH1 ARG A 18 16.594 4.750 -2.574 1.00 0.00 N ATOM 281 NH2 ARG A 18 14.932 5.875 -3.697 1.00 0.00 N ATOM 0 H ARG A 18 10.553 1.882 -3.931 1.00 0.00 H new ATOM 0 HA ARG A 18 12.709 1.392 -3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.279 3.048 -1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.030 1.695 -0.599 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.289 2.610 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.350 0.954 -0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.962 2.427 -2.113 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.812 1.675 -3.201 1.00 0.00 H new ATOM 0 HE ARG A 18 13.559 3.870 -3.187 1.00 0.00 H new ATOM 0 HH11 ARG A 18 16.920 3.924 -2.072 1.00 0.00 H new ATOM 0 HH12 ARG A 18 17.214 5.551 -2.695 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.979 5.914 -4.059 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.556 6.673 -3.815 1.00 0.00 H new