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= -0.172 (180deg=-0.172) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.410 -2.480 0.309 1.00 0.00 N ATOM 2 CA GLY A 1 -12.389 -3.358 -0.838 1.00 0.00 C ATOM 3 C GLY A 1 -11.246 -3.049 -1.785 1.00 0.00 C ATOM 4 O GLY A 1 -10.973 -3.811 -2.716 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.209 -2.732 0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.307 -4.391 -0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.334 -3.273 -1.374 1.00 0.00 H new ATOM 8 N VAL A 2 -10.575 -1.941 -1.559 1.00 0.00 N ATOM 9 CA VAL A 2 -9.482 -1.533 -2.408 1.00 0.00 C ATOM 10 C VAL A 2 -8.172 -1.925 -1.758 1.00 0.00 C ATOM 11 O VAL A 2 -7.836 -1.433 -0.684 1.00 0.00 O ATOM 12 CB VAL A 2 -9.486 0.005 -2.667 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.355 0.408 -3.612 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.829 0.460 -3.225 1.00 0.00 C ATOM 0 H VAL A 2 -10.771 -1.303 -0.787 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.601 -2.034 -3.369 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.324 0.501 -1.710 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.383 1.486 -3.774 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.397 0.132 -3.171 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.477 -0.106 -4.566 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.806 1.536 -3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.025 -0.054 -4.166 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.618 0.223 -2.512 1.00 0.00 H new ATOM 24 N CYS A 3 -7.472 -2.828 -2.368 1.00 0.00 N ATOM 25 CA CYS A 3 -6.185 -3.231 -1.881 1.00 0.00 C ATOM 26 C CYS A 3 -5.103 -2.521 -2.647 1.00 0.00 C ATOM 27 O CYS A 3 -4.863 -2.791 -3.838 1.00 0.00 O ATOM 28 CB CYS A 3 -6.006 -4.749 -1.937 1.00 0.00 C ATOM 29 SG CYS A 3 -7.176 -5.687 -0.893 1.00 0.00 S ATOM 0 H CYS A 3 -7.773 -3.308 -3.216 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.113 -2.947 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.116 -5.078 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.989 -4.994 -1.632 1.00 0.00 H new ATOM 34 N ARG A 4 -4.488 -1.584 -1.995 1.00 0.00 N ATOM 35 CA ARG A 4 -3.431 -0.829 -2.581 1.00 0.00 C ATOM 36 C ARG A 4 -2.113 -1.298 -2.011 1.00 0.00 C ATOM 37 O ARG A 4 -1.833 -1.104 -0.825 1.00 0.00 O ATOM 38 CB ARG A 4 -3.631 0.674 -2.340 1.00 0.00 C ATOM 39 CG ARG A 4 -2.560 1.569 -2.975 1.00 0.00 C ATOM 40 CD ARG A 4 -2.477 1.377 -4.489 1.00 0.00 C ATOM 41 NE ARG A 4 -3.734 1.705 -5.169 1.00 0.00 N ATOM 42 CZ ARG A 4 -4.089 1.288 -6.397 1.00 0.00 C ATOM 43 NH1 ARG A 4 -3.309 0.450 -7.087 1.00 0.00 N ATOM 44 NH2 ARG A 4 -5.227 1.708 -6.936 1.00 0.00 N ATOM 0 H ARG A 4 -4.709 -1.322 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.432 -0.987 -3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.607 0.965 -2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.649 0.857 -1.266 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.782 2.613 -2.754 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.591 1.348 -2.528 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.679 2.003 -4.888 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.210 0.343 -4.706 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.395 2.299 -4.668 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.433 0.119 -6.683 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.590 0.141 -8.018 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.831 2.347 -6.419 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.497 1.392 -7.868 1.00 0.00 H new ATOM 100 N ARG A 8 7.869 0.710 -1.450 1.00 0.00 N ATOM 101 CA ARG A 8 8.908 1.706 -1.463 1.00 0.00 C ATOM 102 C ARG A 8 10.256 1.017 -1.316 1.00 0.00 C ATOM 103 O ARG A 8 10.860 1.019 -0.239 1.00 0.00 O ATOM 104 CB ARG A 8 8.687 2.734 -0.357 1.00 0.00 C ATOM 105 CG ARG A 8 9.592 3.948 -0.462 1.00 0.00 C ATOM 106 CD ARG A 8 9.331 4.926 0.662 1.00 0.00 C ATOM 107 NE ARG A 8 7.927 5.352 0.702 1.00 0.00 N ATOM 108 CZ ARG A 8 7.477 6.466 1.279 1.00 0.00 C ATOM 109 NH1 ARG A 8 8.323 7.373 1.757 1.00 0.00 N ATOM 110 NH2 ARG A 8 6.171 6.686 1.347 1.00 0.00 N ATOM 0 HA ARG A 8 8.886 2.244 -2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.648 3.063 -0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.847 2.255 0.609 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.634 3.631 -0.436 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.433 4.441 -1.421 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.598 4.465 1.613 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.972 5.799 0.540 1.00 0.00 H new ATOM 0 HE ARG A 8 7.240 4.747 0.252 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.329 7.220 1.684 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.966 8.222 2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.518 6.005 0.959 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.819 7.536 1.787 1.00 0.00 H new ATOM 124 N ARG A 9 10.681 0.389 -2.406 1.00 0.00 N ATOM 125 CA ARG A 9 11.942 -0.357 -2.497 1.00 0.00 C ATOM 126 C ARG A 9 12.064 -1.386 -1.369 1.00 0.00 C ATOM 127 O ARG A 9 12.856 -1.237 -0.432 1.00 0.00 O ATOM 128 CB ARG A 9 13.151 0.592 -2.554 1.00 0.00 C ATOM 129 CG ARG A 9 14.485 -0.101 -2.811 1.00 0.00 C ATOM 130 CD ARG A 9 15.611 0.905 -2.963 1.00 0.00 C ATOM 131 NE ARG A 9 15.792 1.701 -1.755 1.00 0.00 N ATOM 132 CZ ARG A 9 16.137 2.986 -1.716 1.00 0.00 C ATOM 133 NH1 ARG A 9 16.354 3.666 -2.838 1.00 0.00 N ATOM 134 NH2 ARG A 9 16.267 3.584 -0.545 1.00 0.00 N ATOM 0 H ARG A 9 10.149 0.381 -3.276 1.00 0.00 H new ATOM 0 HA ARG A 9 11.934 -0.915 -3.433 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.982 1.330 -3.338 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.214 1.137 -1.612 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.709 -0.779 -1.987 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.413 -0.708 -3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.538 0.381 -3.195 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.398 1.564 -3.804 1.00 0.00 H new ATOM 0 HE ARG A 9 15.641 1.232 -0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.257 3.203 -3.742 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.618 4.650 -2.795 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.103 3.061 0.316 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.531 4.568 -0.502 1.00 0.00 H new ATOM 148 N GLY A 10 11.238 -2.402 -1.441 1.00 0.00 N ATOM 149 CA GLY A 10 11.249 -3.435 -0.429 1.00 0.00 C ATOM 150 C GLY A 10 10.163 -3.231 0.607 1.00 0.00 C ATOM 151 O GLY A 10 9.566 -4.203 1.093 1.00 0.00 O ATOM 0 H GLY A 10 10.553 -2.537 -2.184 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.118 -4.408 -0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.221 -3.449 0.064 1.00 0.00 H new ATOM 155 N VAL A 11 9.897 -1.975 0.938 1.00 0.00 N ATOM 156 CA VAL A 11 8.877 -1.630 1.921 1.00 0.00 C ATOM 157 C VAL A 11 7.495 -1.794 1.300 1.00 0.00 C ATOM 158 O VAL A 11 6.969 -0.875 0.656 1.00 0.00 O ATOM 159 CB VAL A 11 9.049 -0.174 2.447 1.00 0.00 C ATOM 160 CG1 VAL A 11 8.017 0.157 3.525 1.00 0.00 C ATOM 161 CG2 VAL A 11 10.453 0.042 2.981 1.00 0.00 C ATOM 0 H VAL A 11 10.378 -1.170 0.536 1.00 0.00 H new ATOM 0 HA VAL A 11 8.988 -2.304 2.770 1.00 0.00 H new ATOM 0 HB VAL A 11 8.886 0.499 1.606 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.166 1.180 3.869 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.014 0.056 3.111 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.134 -0.529 4.364 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.551 1.065 3.343 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.642 -0.652 3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.176 -0.132 2.184 1.00 0.00 H new ATOM 221 N VAL A 15 -2.424 -2.255 1.806 1.00 0.00 N ATOM 222 CA VAL A 15 -3.569 -1.828 2.566 1.00 0.00 C ATOM 223 C VAL A 15 -4.866 -2.137 1.837 1.00 0.00 C ATOM 224 O VAL A 15 -5.092 -1.680 0.712 1.00 0.00 O ATOM 225 CB VAL A 15 -3.504 -0.317 2.990 1.00 0.00 C ATOM 226 CG1 VAL A 15 -2.387 -0.093 3.995 1.00 0.00 C ATOM 227 CG2 VAL A 15 -3.311 0.608 1.785 1.00 0.00 C ATOM 0 HA VAL A 15 -3.548 -2.406 3.490 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.461 -0.071 3.451 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.357 0.959 4.277 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.568 -0.701 4.881 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.434 -0.376 3.549 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.272 1.643 2.124 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.379 0.356 1.279 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.145 0.484 1.094 1.00 0.00 H new ATOM 237 N CYS A 16 -5.675 -2.955 2.446 1.00 0.00 N ATOM 238 CA CYS A 16 -6.972 -3.268 1.923 1.00 0.00 C ATOM 239 C CYS A 16 -7.990 -2.459 2.659 1.00 0.00 C ATOM 240 O CYS A 16 -8.285 -2.710 3.833 1.00 0.00 O ATOM 241 CB CYS A 16 -7.276 -4.766 2.008 1.00 0.00 C ATOM 242 SG CYS A 16 -6.241 -5.807 0.915 1.00 0.00 S ATOM 0 H CYS A 16 -5.452 -3.425 3.323 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.001 -3.014 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.140 -5.095 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.325 -4.927 1.757 1.00 0.00 H new ATOM 247 N ARG A 17 -8.485 -1.457 2.004 1.00 0.00 N ATOM 248 CA ARG A 17 -9.408 -0.562 2.599 1.00 0.00 C ATOM 249 C ARG A 17 -10.600 -0.348 1.709 1.00 0.00 C ATOM 250 O ARG A 17 -10.473 0.056 0.548 1.00 0.00 O ATOM 251 CB ARG A 17 -8.730 0.761 2.980 1.00 0.00 C ATOM 252 CG ARG A 17 -8.044 1.495 1.839 1.00 0.00 C ATOM 253 CD ARG A 17 -7.359 2.741 2.352 1.00 0.00 C ATOM 254 NE ARG A 17 -6.717 3.512 1.283 1.00 0.00 N ATOM 255 CZ ARG A 17 -5.732 4.402 1.471 1.00 0.00 C ATOM 256 NH1 ARG A 17 -5.169 4.535 2.675 1.00 0.00 N ATOM 257 NH2 ARG A 17 -5.291 5.141 0.452 1.00 0.00 N ATOM 0 H ARG A 17 -8.254 -1.241 1.034 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.771 -1.013 3.523 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.480 1.422 3.416 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.992 0.561 3.757 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.314 0.840 1.363 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.776 1.762 1.077 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.090 3.370 2.860 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.610 2.461 3.093 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.043 3.361 0.328 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.488 3.959 3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.420 5.213 2.816 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.703 5.030 -0.474 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.541 5.817 0.599 1.00 0.00 H new ATOM 271 N ARG A 18 -11.742 -0.717 2.233 1.00 0.00 N ATOM 272 CA ARG A 18 -13.037 -0.544 1.600 1.00 0.00 C ATOM 273 C ARG A 18 -13.110 -1.367 0.312 1.00 0.00 C ATOM 274 O ARG A 18 -13.770 -0.991 -0.661 1.00 0.00 O ATOM 275 CB ARG A 18 -13.303 0.944 1.340 1.00 0.00 C ATOM 276 CG ARG A 18 -14.763 1.313 1.183 1.00 0.00 C ATOM 277 CD ARG A 18 -14.910 2.797 0.940 1.00 0.00 C ATOM 278 NE ARG A 18 -14.211 3.601 1.962 1.00 0.00 N ATOM 279 CZ ARG A 18 -14.245 4.936 2.040 1.00 0.00 C ATOM 280 NH1 ARG A 18 -15.091 5.628 1.279 1.00 0.00 N ATOM 281 NH2 ARG A 18 -13.456 5.573 2.906 1.00 0.00 N ATOM 0 H ARG A 18 -11.803 -1.164 3.148 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.817 -0.908 2.269 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.884 1.522 2.163 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.769 1.241 0.437 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.197 0.758 0.352 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.315 1.029 2.079 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.515 3.043 -0.046 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.968 3.060 0.934 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.661 3.101 2.661 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.714 5.140 0.636 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -15.116 6.646 1.340 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.827 5.042 3.509 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.482 6.591 2.966 1.00 0.00 H new