USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 76 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= -0.143 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.072 0.775 -0.925 1.00 0.00 N ATOM 2 CA GLY A 1 -10.865 0.113 0.344 1.00 0.00 C ATOM 3 C GLY A 1 -9.681 -0.841 0.310 1.00 0.00 C ATOM 4 O GLY A 1 -9.114 -1.181 1.359 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.889 1.415 -0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.704 0.861 1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.765 -0.438 0.615 1.00 0.00 H new ATOM 8 N VAL A 2 -9.300 -1.253 -0.885 1.00 0.00 N ATOM 9 CA VAL A 2 -8.214 -2.176 -1.093 1.00 0.00 C ATOM 10 C VAL A 2 -6.930 -1.393 -1.143 1.00 0.00 C ATOM 11 O VAL A 2 -6.581 -0.794 -2.158 1.00 0.00 O ATOM 12 CB VAL A 2 -8.390 -2.988 -2.412 1.00 0.00 C ATOM 13 CG1 VAL A 2 -7.244 -3.978 -2.613 1.00 0.00 C ATOM 14 CG2 VAL A 2 -9.719 -3.717 -2.417 1.00 0.00 C ATOM 0 H VAL A 2 -9.748 -0.947 -1.749 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.199 -2.892 -0.271 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.374 -2.280 -3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.397 -4.528 -3.541 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.300 -3.436 -2.664 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.216 -4.677 -1.777 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.823 -4.278 -3.346 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.760 -4.404 -1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.531 -2.994 -2.337 1.00 0.00 H new ATOM 103 N ARG A 8 7.897 -0.741 2.555 1.00 0.00 N ATOM 104 CA ARG A 8 9.251 -0.980 2.143 1.00 0.00 C ATOM 105 C ARG A 8 9.802 0.318 1.615 1.00 0.00 C ATOM 106 O ARG A 8 9.044 1.234 1.295 1.00 0.00 O ATOM 107 CB ARG A 8 9.314 -2.018 1.016 1.00 0.00 C ATOM 108 CG ARG A 8 8.776 -3.399 1.347 1.00 0.00 C ATOM 109 CD ARG A 8 9.019 -4.343 0.183 1.00 0.00 C ATOM 110 NE ARG A 8 10.461 -4.531 -0.057 1.00 0.00 N ATOM 111 CZ ARG A 8 11.101 -4.346 -1.228 1.00 0.00 C ATOM 112 NH1 ARG A 8 10.433 -3.978 -2.316 1.00 0.00 N ATOM 113 NH2 ARG A 8 12.414 -4.536 -1.302 1.00 0.00 N ATOM 0 HA ARG A 8 9.822 -1.354 2.993 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.760 -1.630 0.161 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.353 -2.121 0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.262 -3.782 2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.709 -3.341 1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.553 -5.307 0.389 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.547 -3.946 -0.716 1.00 0.00 H new ATOM 0 HE ARG A 8 11.027 -4.829 0.737 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.424 -3.832 -2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.929 -3.841 -3.197 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.936 -4.821 -0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.900 -4.396 -2.188 1.00 0.00 H new ATOM 127 N ARG A 9 11.091 0.398 1.490 1.00 0.00 N ATOM 128 CA ARG A 9 11.716 1.591 0.974 1.00 0.00 C ATOM 129 C ARG A 9 11.601 1.598 -0.535 1.00 0.00 C ATOM 130 O ARG A 9 12.368 0.927 -1.245 1.00 0.00 O ATOM 131 CB ARG A 9 13.159 1.683 1.434 1.00 0.00 C ATOM 132 CG ARG A 9 13.289 1.786 2.940 1.00 0.00 C ATOM 133 CD ARG A 9 14.733 1.744 3.386 1.00 0.00 C ATOM 134 NE ARG A 9 15.388 0.506 2.960 1.00 0.00 N ATOM 135 CZ ARG A 9 15.984 -0.383 3.759 1.00 0.00 C ATOM 136 NH1 ARG A 9 15.992 -0.209 5.079 1.00 0.00 N ATOM 137 NH2 ARG A 9 16.569 -1.452 3.226 1.00 0.00 N ATOM 0 H ARG A 9 11.739 -0.349 1.738 1.00 0.00 H new ATOM 0 HA ARG A 9 11.205 2.472 1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.703 0.805 1.086 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.628 2.552 0.973 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.831 2.714 3.281 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.741 0.969 3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.267 2.600 2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.783 1.829 4.472 1.00 0.00 H new ATOM 0 HE ARG A 9 15.389 0.304 1.960 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.540 0.609 5.488 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.450 -0.894 5.681 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.560 -1.587 2.215 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.027 -2.136 3.828 1.00 0.00 H new ATOM 151 N GLY A 10 10.607 2.293 -1.003 1.00 0.00 N ATOM 152 CA GLY A 10 10.316 2.358 -2.398 1.00 0.00 C ATOM 153 C GLY A 10 8.844 2.143 -2.645 1.00 0.00 C ATOM 154 O GLY A 10 8.320 2.505 -3.699 1.00 0.00 O ATOM 0 H GLY A 10 9.971 2.835 -0.418 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.618 3.328 -2.793 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.894 1.603 -2.931 1.00 0.00 H new ATOM 158 N VAL A 11 8.165 1.588 -1.661 1.00 0.00 N ATOM 159 CA VAL A 11 6.750 1.317 -1.767 1.00 0.00 C ATOM 160 C VAL A 11 6.110 1.195 -0.373 1.00 0.00 C ATOM 161 O VAL A 11 6.449 0.306 0.421 1.00 0.00 O ATOM 162 CB VAL A 11 6.457 0.059 -2.664 1.00 0.00 C ATOM 163 CG1 VAL A 11 7.133 -1.205 -2.144 1.00 0.00 C ATOM 164 CG2 VAL A 11 4.962 -0.155 -2.848 1.00 0.00 C ATOM 0 H VAL A 11 8.579 1.314 -0.770 1.00 0.00 H new ATOM 0 HA VAL A 11 6.287 2.166 -2.269 1.00 0.00 H new ATOM 0 HB VAL A 11 6.893 0.269 -3.641 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.896 -2.041 -2.802 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.213 -1.057 -2.120 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.774 -1.422 -1.138 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.794 -1.032 -3.473 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.494 -0.307 -1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.525 0.721 -3.328 1.00 0.00 H new ATOM 253 N ARG A 17 -7.480 1.680 -2.980 1.00 0.00 N ATOM 254 CA ARG A 17 -8.384 1.636 -4.101 1.00 0.00 C ATOM 255 C ARG A 17 -9.654 0.916 -3.704 1.00 0.00 C ATOM 256 O ARG A 17 -9.657 -0.307 -3.566 1.00 0.00 O ATOM 257 CB ARG A 17 -7.740 0.919 -5.285 1.00 0.00 C ATOM 258 CG ARG A 17 -6.527 1.611 -5.879 1.00 0.00 C ATOM 259 CD ARG A 17 -5.980 0.805 -7.038 1.00 0.00 C ATOM 260 NE ARG A 17 -4.823 1.437 -7.688 1.00 0.00 N ATOM 261 CZ ARG A 17 -4.210 0.940 -8.778 1.00 0.00 C ATOM 262 NH1 ARG A 17 -4.668 -0.171 -9.359 1.00 0.00 N ATOM 263 NH2 ARG A 17 -3.141 1.547 -9.277 1.00 0.00 N ATOM 0 HA ARG A 17 -8.618 2.658 -4.397 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.448 -0.082 -4.968 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.489 0.799 -6.068 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.799 2.610 -6.218 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.758 1.732 -5.116 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.693 -0.184 -6.681 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.769 0.660 -7.776 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.463 2.304 -7.289 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.486 -0.647 -8.977 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.201 -0.544 -10.185 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.782 2.393 -8.834 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.678 1.168 -10.103 1.00 0.00 H new ATOM 277 N ARG A 18 -10.716 1.676 -3.469 1.00 0.00 N ATOM 278 CA ARG A 18 -12.040 1.139 -3.080 1.00 0.00 C ATOM 279 C ARG A 18 -11.973 0.359 -1.771 1.00 0.00 C ATOM 280 O ARG A 18 -12.742 -0.588 -1.535 1.00 0.00 O ATOM 281 CB ARG A 18 -12.646 0.286 -4.200 1.00 0.00 C ATOM 282 CG ARG A 18 -13.005 1.066 -5.450 1.00 0.00 C ATOM 283 CD ARG A 18 -13.509 0.154 -6.560 1.00 0.00 C ATOM 284 NE ARG A 18 -14.678 -0.653 -6.171 1.00 0.00 N ATOM 285 CZ ARG A 18 -15.494 -1.293 -7.033 1.00 0.00 C ATOM 286 NH1 ARG A 18 -15.371 -1.118 -8.351 1.00 0.00 N ATOM 287 NH2 ARG A 18 -16.452 -2.083 -6.563 1.00 0.00 N ATOM 0 H ARG A 18 -10.696 2.693 -3.540 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.697 1.993 -2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.939 -0.500 -4.466 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.542 -0.206 -3.822 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.770 1.804 -5.211 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.131 1.615 -5.800 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.768 0.760 -7.428 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.703 -0.513 -6.866 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.886 -0.734 -5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.653 -0.494 -8.718 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -15.995 -1.609 -8.991 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.567 -2.202 -5.557 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.073 -2.571 -7.208 1.00 0.00 H new