USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 106 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= -0.135 (180deg=-0.135) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.525 -1.507 1.630 1.00 0.00 N ATOM 2 CA GLY A 1 -11.662 -2.898 1.286 1.00 0.00 C ATOM 3 C GLY A 1 -10.811 -3.289 0.101 1.00 0.00 C ATOM 4 O GLY A 1 -10.477 -4.459 -0.070 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.129 -1.291 2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.386 -3.510 2.145 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.707 -3.113 1.065 1.00 0.00 H new ATOM 8 N VAL A 2 -10.423 -2.314 -0.697 1.00 0.00 N ATOM 9 CA VAL A 2 -9.637 -2.583 -1.879 1.00 0.00 C ATOM 10 C VAL A 2 -8.175 -2.576 -1.498 1.00 0.00 C ATOM 11 O VAL A 2 -7.621 -1.545 -1.129 1.00 0.00 O ATOM 12 CB VAL A 2 -9.901 -1.555 -3.011 1.00 0.00 C ATOM 13 CG1 VAL A 2 -9.121 -1.925 -4.269 1.00 0.00 C ATOM 14 CG2 VAL A 2 -11.391 -1.461 -3.317 1.00 0.00 C ATOM 0 H VAL A 2 -10.641 -1.329 -0.546 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.927 -3.559 -2.269 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.558 -0.579 -2.669 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.321 -1.191 -5.050 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.054 -1.936 -4.046 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.430 -2.913 -4.612 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.554 -0.735 -4.113 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.759 -2.436 -3.635 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.927 -1.144 -2.422 1.00 0.00 H new ATOM 24 N CYS A 3 -7.584 -3.712 -1.555 1.00 0.00 N ATOM 25 CA CYS A 3 -6.234 -3.892 -1.131 1.00 0.00 C ATOM 26 C CYS A 3 -5.261 -3.758 -2.280 1.00 0.00 C ATOM 27 O CYS A 3 -5.195 -4.609 -3.163 1.00 0.00 O ATOM 28 CB CYS A 3 -6.114 -5.218 -0.404 1.00 0.00 C ATOM 29 SG CYS A 3 -7.214 -5.339 1.060 1.00 0.00 S ATOM 0 H CYS A 3 -8.028 -4.562 -1.903 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.965 -3.098 -0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.349 -6.027 -1.095 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.081 -5.360 -0.087 1.00 0.00 H new ATOM 34 N ARG A 4 -4.536 -2.667 -2.274 1.00 0.00 N ATOM 35 CA ARG A 4 -3.567 -2.381 -3.294 1.00 0.00 C ATOM 36 C ARG A 4 -2.172 -2.583 -2.736 1.00 0.00 C ATOM 37 O ARG A 4 -1.815 -2.002 -1.709 1.00 0.00 O ATOM 38 CB ARG A 4 -3.726 -0.944 -3.796 1.00 0.00 C ATOM 39 CG ARG A 4 -2.758 -0.565 -4.916 1.00 0.00 C ATOM 40 CD ARG A 4 -2.955 0.881 -5.354 1.00 0.00 C ATOM 41 NE ARG A 4 -4.307 1.126 -5.880 1.00 0.00 N ATOM 42 CZ ARG A 4 -4.862 2.337 -6.040 1.00 0.00 C ATOM 43 NH1 ARG A 4 -4.206 3.435 -5.674 1.00 0.00 N ATOM 44 NH2 ARG A 4 -6.062 2.448 -6.572 1.00 0.00 N ATOM 0 H ARG A 4 -4.605 -1.948 -1.553 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.725 -3.059 -4.133 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.747 -0.805 -4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.583 -0.260 -2.959 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.732 -0.708 -4.576 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.907 -1.229 -5.768 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.771 1.543 -4.508 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.219 1.130 -6.119 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.865 0.314 -6.143 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.273 3.360 -5.268 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.636 4.351 -5.799 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.570 1.613 -6.863 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.483 3.369 -6.693 1.00 0.00 H new ATOM 100 N ARG A 8 6.633 0.795 -0.903 1.00 0.00 N ATOM 101 CA ARG A 8 7.122 1.972 -0.236 1.00 0.00 C ATOM 102 C ARG A 8 8.177 1.492 0.712 1.00 0.00 C ATOM 103 O ARG A 8 8.036 0.398 1.257 1.00 0.00 O ATOM 104 CB ARG A 8 6.007 2.649 0.568 1.00 0.00 C ATOM 105 CG ARG A 8 4.778 3.048 -0.239 1.00 0.00 C ATOM 106 CD ARG A 8 3.649 3.490 0.675 1.00 0.00 C ATOM 107 NE ARG A 8 3.310 2.424 1.631 1.00 0.00 N ATOM 108 CZ ARG A 8 2.262 2.403 2.452 1.00 0.00 C ATOM 109 NH1 ARG A 8 1.312 3.336 2.380 1.00 0.00 N ATOM 110 NH2 ARG A 8 2.159 1.416 3.334 1.00 0.00 N ATOM 0 HA ARG A 8 7.499 2.697 -0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.695 1.975 1.366 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.414 3.541 1.045 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.034 3.856 -0.924 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.449 2.206 -0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.942 4.390 1.215 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.772 3.746 0.081 1.00 0.00 H new ATOM 0 HE ARG A 8 3.940 1.622 1.668 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.381 4.082 1.688 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.516 3.304 3.017 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.875 0.691 3.374 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.363 1.383 3.971 1.00 0.00 H new ATOM 124 N ARG A 9 9.252 2.245 0.844 1.00 0.00 N ATOM 125 CA ARG A 9 10.362 1.924 1.745 1.00 0.00 C ATOM 126 C ARG A 9 11.007 0.572 1.356 1.00 0.00 C ATOM 127 O ARG A 9 11.615 -0.121 2.169 1.00 0.00 O ATOM 128 CB ARG A 9 9.882 1.978 3.231 1.00 0.00 C ATOM 129 CG ARG A 9 10.952 1.830 4.340 1.00 0.00 C ATOM 130 CD ARG A 9 12.099 2.832 4.197 1.00 0.00 C ATOM 131 NE ARG A 9 13.068 2.421 3.162 1.00 0.00 N ATOM 132 CZ ARG A 9 13.697 3.230 2.311 1.00 0.00 C ATOM 133 NH1 ARG A 9 13.519 4.541 2.378 1.00 0.00 N ATOM 134 NH2 ARG A 9 14.531 2.717 1.412 1.00 0.00 N ATOM 0 H ARG A 9 9.389 3.112 0.324 1.00 0.00 H new ATOM 0 HA ARG A 9 11.146 2.674 1.642 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.370 2.928 3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.141 1.191 3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.480 1.962 5.314 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.355 0.818 4.316 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.694 3.812 3.946 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.612 2.934 5.153 1.00 0.00 H new ATOM 0 HE ARG A 9 13.275 1.425 3.092 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.898 4.936 3.084 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.003 5.156 1.724 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.686 1.709 1.377 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.016 3.331 0.757 1.00 0.00 H new ATOM 148 N GLY A 10 10.867 0.227 0.090 1.00 0.00 N ATOM 149 CA GLY A 10 11.451 -0.982 -0.432 1.00 0.00 C ATOM 150 C GLY A 10 10.741 -2.229 0.036 1.00 0.00 C ATOM 151 O GLY A 10 11.369 -3.270 0.216 1.00 0.00 O ATOM 0 H GLY A 10 10.349 0.776 -0.596 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.433 -0.947 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.498 -1.032 -0.132 1.00 0.00 H new ATOM 155 N VAL A 11 9.457 -2.120 0.291 1.00 0.00 N ATOM 156 CA VAL A 11 8.677 -3.267 0.661 1.00 0.00 C ATOM 157 C VAL A 11 7.263 -3.160 0.081 1.00 0.00 C ATOM 158 O VAL A 11 6.621 -2.086 0.128 1.00 0.00 O ATOM 159 CB VAL A 11 8.644 -3.494 2.218 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.982 -2.339 2.965 1.00 0.00 C ATOM 161 CG2 VAL A 11 7.981 -4.819 2.570 1.00 0.00 C ATOM 0 H VAL A 11 8.935 -1.245 0.247 1.00 0.00 H new ATOM 0 HA VAL A 11 9.162 -4.144 0.233 1.00 0.00 H new ATOM 0 HB VAL A 11 9.682 -3.532 2.547 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.986 -2.548 4.035 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.533 -1.418 2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.954 -2.225 2.622 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.974 -4.946 3.653 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.957 -4.824 2.197 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.537 -5.637 2.112 1.00 0.00 H new ATOM 221 N VAL A 15 -1.964 -2.285 1.033 1.00 0.00 N ATOM 222 CA VAL A 15 -2.710 -1.252 1.707 1.00 0.00 C ATOM 223 C VAL A 15 -4.167 -1.349 1.301 1.00 0.00 C ATOM 224 O VAL A 15 -4.504 -1.263 0.114 1.00 0.00 O ATOM 225 CB VAL A 15 -2.156 0.160 1.384 1.00 0.00 C ATOM 226 CG1 VAL A 15 -2.955 1.245 2.099 1.00 0.00 C ATOM 227 CG2 VAL A 15 -0.693 0.247 1.779 1.00 0.00 C ATOM 0 HA VAL A 15 -2.611 -1.400 2.782 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.251 0.323 0.310 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.542 2.223 1.852 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.996 1.200 1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.898 1.088 3.176 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.312 1.242 1.548 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.593 0.059 2.848 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.122 -0.497 1.225 1.00 0.00 H new ATOM 237 N CYS A 16 -5.013 -1.558 2.256 1.00 0.00 N ATOM 238 CA CYS A 16 -6.411 -1.698 1.993 1.00 0.00 C ATOM 239 C CYS A 16 -7.133 -0.389 2.170 1.00 0.00 C ATOM 240 O CYS A 16 -7.122 0.210 3.240 1.00 0.00 O ATOM 241 CB CYS A 16 -7.011 -2.825 2.826 1.00 0.00 C ATOM 242 SG CYS A 16 -6.182 -4.446 2.571 1.00 0.00 S ATOM 0 H CYS A 16 -4.757 -1.637 3.240 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.540 -1.979 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.952 -2.558 3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.068 -2.924 2.581 1.00 0.00 H new ATOM 247 N ARG A 17 -7.710 0.081 1.089 1.00 0.00 N ATOM 248 CA ARG A 17 -8.435 1.311 1.072 1.00 0.00 C ATOM 249 C ARG A 17 -9.881 0.980 0.768 1.00 0.00 C ATOM 250 O ARG A 17 -10.213 0.576 -0.359 1.00 0.00 O ATOM 251 CB ARG A 17 -7.870 2.235 -0.027 1.00 0.00 C ATOM 252 CG ARG A 17 -6.378 2.556 0.108 1.00 0.00 C ATOM 253 CD ARG A 17 -6.072 3.306 1.396 1.00 0.00 C ATOM 254 NE ARG A 17 -6.778 4.585 1.456 1.00 0.00 N ATOM 255 CZ ARG A 17 -7.148 5.216 2.574 1.00 0.00 C ATOM 256 NH1 ARG A 17 -6.832 4.717 3.769 1.00 0.00 N ATOM 257 NH2 ARG A 17 -7.824 6.358 2.492 1.00 0.00 N ATOM 0 H ARG A 17 -7.683 -0.395 0.187 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.349 1.823 2.030 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.041 1.769 -0.997 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.431 3.170 -0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.804 1.630 0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.057 3.154 -0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.356 2.693 2.251 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.998 3.479 1.471 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.007 5.034 0.569 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.304 3.847 3.835 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.118 5.205 4.618 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.058 6.748 1.579 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.109 6.844 3.342 1.00 0.00 H new ATOM 271 N ARG A 18 -10.719 1.109 1.785 1.00 0.00 N ATOM 272 CA ARG A 18 -12.155 0.837 1.718 1.00 0.00 C ATOM 273 C ARG A 18 -12.423 -0.623 1.258 1.00 0.00 C ATOM 274 O ARG A 18 -13.414 -0.935 0.573 1.00 0.00 O ATOM 275 CB ARG A 18 -12.860 1.885 0.829 1.00 0.00 C ATOM 276 CG ARG A 18 -14.377 1.869 0.908 1.00 0.00 C ATOM 277 CD ARG A 18 -14.988 2.989 0.093 1.00 0.00 C ATOM 278 NE ARG A 18 -14.603 4.312 0.595 1.00 0.00 N ATOM 279 CZ ARG A 18 -14.809 5.460 -0.048 1.00 0.00 C ATOM 280 NH1 ARG A 18 -15.394 5.468 -1.247 1.00 0.00 N ATOM 281 NH2 ARG A 18 -14.444 6.603 0.513 1.00 0.00 N ATOM 0 H ARG A 18 -10.414 1.415 2.709 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.582 0.928 2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.506 2.877 1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.562 1.722 -0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.751 0.910 0.548 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.689 1.963 1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.676 2.892 -0.947 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -16.074 2.898 0.110 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.143 4.356 1.504 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.687 4.591 -1.677 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -15.548 6.351 -1.733 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -14.007 6.602 1.435 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.600 7.484 0.023 1.00 0.00 H new