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=-0.00219 (180deg=-0.00219) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.527 -0.935 -3.020 1.00 0.00 N ATOM 2 CA GLY A 1 11.753 -2.345 -2.935 1.00 0.00 C ATOM 3 C GLY A 1 10.755 -3.090 -2.073 1.00 0.00 C ATOM 4 O GLY A 1 10.649 -4.306 -2.166 1.00 0.00 O ATOM 0 H2 GLY A 1 12.253 -0.503 -3.627 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.730 -2.765 -3.941 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.754 -2.517 -2.540 1.00 0.00 H new ATOM 8 N VAL A 2 10.019 -2.381 -1.254 1.00 0.00 N ATOM 9 CA VAL A 2 9.080 -3.007 -0.362 1.00 0.00 C ATOM 10 C VAL A 2 7.686 -2.848 -0.924 1.00 0.00 C ATOM 11 O VAL A 2 7.269 -1.736 -1.246 1.00 0.00 O ATOM 12 CB VAL A 2 9.138 -2.361 1.051 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.180 -3.048 2.024 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.559 -2.373 1.601 1.00 0.00 C ATOM 0 H VAL A 2 10.054 -1.364 -1.188 1.00 0.00 H new ATOM 0 HA VAL A 2 9.336 -4.062 -0.270 1.00 0.00 H new ATOM 0 HB VAL A 2 8.819 -1.324 0.946 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.248 -2.569 3.001 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.160 -2.965 1.650 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.448 -4.101 2.116 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.570 -1.915 2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.913 -3.402 1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.212 -1.811 0.934 1.00 0.00 H new ATOM 37 N ARG A 4 4.309 -2.164 -0.536 1.00 0.00 N ATOM 38 CA ARG A 4 3.521 -1.507 0.457 1.00 0.00 C ATOM 39 C ARG A 4 2.071 -1.556 0.027 1.00 0.00 C ATOM 40 O ARG A 4 1.690 -0.958 -0.988 1.00 0.00 O ATOM 41 CB ARG A 4 4.021 -0.058 0.620 1.00 0.00 C ATOM 42 CG ARG A 4 3.300 0.750 1.689 1.00 0.00 C ATOM 43 CD ARG A 4 3.926 2.136 1.883 1.00 0.00 C ATOM 44 NE ARG A 4 5.337 2.064 2.332 1.00 0.00 N ATOM 45 CZ ARG A 4 5.898 2.893 3.234 1.00 0.00 C ATOM 46 NH1 ARG A 4 5.206 3.901 3.733 1.00 0.00 N ATOM 47 NH2 ARG A 4 7.161 2.726 3.597 1.00 0.00 N ATOM 0 HA ARG A 4 3.612 -2.002 1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.085 -0.080 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.918 0.457 -0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.251 0.861 1.413 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.325 0.206 2.633 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.874 2.689 0.945 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.343 2.695 2.615 1.00 0.00 H new ATOM 0 HE ARG A 4 5.925 1.335 1.929 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.242 4.055 3.436 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.635 4.526 4.416 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.712 1.968 3.193 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.583 3.355 4.280 1.00 0.00 H new ATOM 61 N CYS A 5 1.291 -2.314 0.744 1.00 0.00 N ATOM 62 CA CYS A 5 -0.109 -2.485 0.444 1.00 0.00 C ATOM 63 C CYS A 5 -0.948 -1.668 1.395 1.00 0.00 C ATOM 64 O CYS A 5 -0.814 -1.787 2.631 1.00 0.00 O ATOM 65 CB CYS A 5 -0.509 -3.962 0.510 1.00 0.00 C ATOM 66 SG CYS A 5 0.454 -5.047 -0.603 1.00 0.00 S ATOM 0 H CYS A 5 1.608 -2.837 1.561 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.286 -2.134 -0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.391 -4.314 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.567 -4.052 0.262 1.00 0.00 H new ATOM 71 N VAL A 6 -1.778 -0.835 0.831 1.00 0.00 N ATOM 72 CA VAL A 6 -2.636 0.048 1.574 1.00 0.00 C ATOM 73 C VAL A 6 -4.069 -0.271 1.200 1.00 0.00 C ATOM 74 O VAL A 6 -4.367 -0.503 0.029 1.00 0.00 O ATOM 75 CB VAL A 6 -2.350 1.532 1.213 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.154 2.489 2.088 1.00 0.00 C ATOM 77 CG2 VAL A 6 -0.864 1.840 1.287 1.00 0.00 C ATOM 0 H VAL A 6 -1.880 -0.749 -0.180 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.459 -0.092 2.640 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.672 1.683 0.183 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.927 3.517 1.806 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.219 2.301 1.950 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.891 2.333 3.134 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.696 2.886 1.029 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.504 1.653 2.299 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.325 1.202 0.586 1.00 0.00 H new ATOM 100 N ARG A 8 -7.751 1.167 1.170 1.00 0.00 N ATOM 101 CA ARG A 8 -8.559 2.329 1.294 1.00 0.00 C ATOM 102 C ARG A 8 -9.912 2.067 0.673 1.00 0.00 C ATOM 103 O ARG A 8 -10.015 1.811 -0.530 1.00 0.00 O ATOM 104 CB ARG A 8 -7.875 3.544 0.648 1.00 0.00 C ATOM 105 CG ARG A 8 -8.621 4.860 0.854 1.00 0.00 C ATOM 106 CD ARG A 8 -8.740 5.227 2.334 1.00 0.00 C ATOM 107 NE ARG A 8 -7.430 5.418 2.988 1.00 0.00 N ATOM 108 CZ ARG A 8 -7.223 5.386 4.321 1.00 0.00 C ATOM 109 NH1 ARG A 8 -8.217 5.094 5.148 1.00 0.00 N ATOM 110 NH2 ARG A 8 -6.013 5.636 4.808 1.00 0.00 N ATOM 0 HA ARG A 8 -8.696 2.560 2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.869 3.641 1.056 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.769 3.362 -0.421 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.101 5.658 0.324 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.617 4.784 0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.325 6.142 2.430 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.289 4.442 2.854 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.622 5.586 2.388 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.146 4.892 4.778 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.053 5.072 6.155 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.243 5.852 4.175 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.854 5.612 5.815 1.00 0.00 H new ATOM 124 N ARG A 9 -10.921 2.066 1.519 1.00 0.00 N ATOM 125 CA ARG A 9 -12.322 1.876 1.149 1.00 0.00 C ATOM 126 C ARG A 9 -12.514 0.558 0.390 1.00 0.00 C ATOM 127 O ARG A 9 -13.109 0.512 -0.683 1.00 0.00 O ATOM 128 CB ARG A 9 -12.857 3.095 0.351 1.00 0.00 C ATOM 129 CG ARG A 9 -14.381 3.160 0.222 1.00 0.00 C ATOM 130 CD ARG A 9 -15.031 3.180 1.598 1.00 0.00 C ATOM 131 NE ARG A 9 -16.473 3.379 1.551 1.00 0.00 N ATOM 132 CZ ARG A 9 -17.275 3.407 2.627 1.00 0.00 C ATOM 133 NH1 ARG A 9 -16.785 3.156 3.840 1.00 0.00 N ATOM 134 NH2 ARG A 9 -18.564 3.666 2.481 1.00 0.00 N ATOM 0 H ARG A 9 -10.791 2.202 2.522 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.913 1.809 2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.508 4.008 0.833 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.422 3.076 -0.648 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.667 4.052 -0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.741 2.301 -0.345 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.817 2.240 2.107 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.581 3.974 2.193 1.00 0.00 H new ATOM 0 HE ARG A 9 -16.904 3.506 0.635 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.795 2.941 3.955 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.400 3.179 4.653 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.946 3.844 1.552 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.175 3.688 3.297 1.00 0.00 H new ATOM 148 N GLY A 10 -11.965 -0.495 0.945 1.00 0.00 N ATOM 149 CA GLY A 10 -12.084 -1.792 0.374 1.00 0.00 C ATOM 150 C GLY A 10 -11.151 -2.041 -0.796 1.00 0.00 C ATOM 151 O GLY A 10 -11.180 -3.120 -1.392 1.00 0.00 O ATOM 0 H GLY A 10 -11.423 -0.464 1.809 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.888 -2.536 1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.112 -1.939 0.043 1.00 0.00 H new ATOM 155 N VAL A 11 -10.345 -1.059 -1.151 1.00 0.00 N ATOM 156 CA VAL A 11 -9.395 -1.223 -2.226 1.00 0.00 C ATOM 157 C VAL A 11 -8.009 -1.417 -1.643 1.00 0.00 C ATOM 158 O VAL A 11 -7.418 -0.479 -1.098 1.00 0.00 O ATOM 159 CB VAL A 11 -9.384 -0.001 -3.191 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.402 -0.215 -4.343 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.779 0.268 -3.731 1.00 0.00 C ATOM 0 H VAL A 11 -10.332 -0.140 -0.708 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.694 -2.097 -2.804 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.055 0.869 -2.622 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.417 0.655 -5.000 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.397 -0.351 -3.944 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.691 -1.101 -4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.750 1.126 -4.403 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.134 -0.607 -4.275 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.455 0.479 -2.903 1.00 0.00 H new ATOM 184 N ARG A 13 -4.486 -1.745 -2.411 1.00 0.00 N ATOM 185 CA ARG A 13 -3.551 -1.466 -3.469 1.00 0.00 C ATOM 186 C ARG A 13 -2.136 -1.742 -3.006 1.00 0.00 C ATOM 187 O ARG A 13 -1.729 -1.316 -1.927 1.00 0.00 O ATOM 188 CB ARG A 13 -3.689 -0.017 -3.955 1.00 0.00 C ATOM 189 CG ARG A 13 -3.483 1.040 -2.870 1.00 0.00 C ATOM 190 CD ARG A 13 -3.653 2.444 -3.410 1.00 0.00 C ATOM 191 NE ARG A 13 -4.976 2.638 -4.003 1.00 0.00 N ATOM 192 CZ ARG A 13 -5.748 3.709 -3.837 1.00 0.00 C ATOM 193 NH1 ARG A 13 -5.333 4.728 -3.101 1.00 0.00 N ATOM 194 NH2 ARG A 13 -6.935 3.761 -4.423 1.00 0.00 N ATOM 0 HA ARG A 13 -3.777 -2.124 -4.308 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.967 0.155 -4.753 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.681 0.114 -4.388 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.195 0.873 -2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.485 0.933 -2.444 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.506 3.164 -2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.886 2.642 -4.159 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.337 1.889 -4.594 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.416 4.696 -2.656 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.931 5.545 -2.979 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.254 2.982 -4.999 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.530 4.580 -4.298 1.00 0.00 H new ATOM 208 N CYS A 14 -1.412 -2.474 -3.788 1.00 0.00 N ATOM 209 CA CYS A 14 -0.045 -2.765 -3.485 1.00 0.00 C ATOM 210 C CYS A 14 0.862 -2.015 -4.430 1.00 0.00 C ATOM 211 O CYS A 14 0.740 -2.131 -5.663 1.00 0.00 O ATOM 212 CB CYS A 14 0.221 -4.262 -3.532 1.00 0.00 C ATOM 213 SG CYS A 14 -0.699 -5.213 -2.271 1.00 0.00 S ATOM 0 H CYS A 14 -1.750 -2.889 -4.656 1.00 0.00 H new ATOM 0 HA CYS A 14 0.166 -2.433 -2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.042 -4.638 -4.521 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.289 -4.437 -3.398 1.00 0.00 H new ATOM 218 N VAL A 15 1.716 -1.212 -3.870 1.00 0.00 N ATOM 219 CA VAL A 15 2.638 -0.411 -4.636 1.00 0.00 C ATOM 220 C VAL A 15 4.046 -0.731 -4.174 1.00 0.00 C ATOM 221 O VAL A 15 4.279 -0.940 -2.978 1.00 0.00 O ATOM 222 CB VAL A 15 2.361 1.121 -4.437 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.273 1.978 -5.311 1.00 0.00 C ATOM 224 CG2 VAL A 15 0.897 1.467 -4.689 1.00 0.00 C ATOM 0 H VAL A 15 1.797 -1.089 -2.861 1.00 0.00 H new ATOM 0 HA VAL A 15 2.514 -0.641 -5.694 1.00 0.00 H new ATOM 0 HB VAL A 15 2.585 1.347 -3.395 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.051 3.032 -5.145 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.314 1.782 -5.053 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.107 1.733 -6.360 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.745 2.536 -4.541 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.631 1.201 -5.712 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.267 0.912 -3.994 1.00 0.00 H new ATOM 247 N ARG A 17 7.277 0.324 -3.047 1.00 0.00 N ATOM 248 CA ARG A 17 7.813 1.498 -2.452 1.00 0.00 C ATOM 249 C ARG A 17 9.206 1.168 -1.946 1.00 0.00 C ATOM 250 O ARG A 17 9.352 0.489 -0.920 1.00 0.00 O ATOM 251 CB ARG A 17 6.914 1.935 -1.287 1.00 0.00 C ATOM 252 CG ARG A 17 7.217 3.319 -0.731 1.00 0.00 C ATOM 253 CD ARG A 17 6.861 4.405 -1.741 1.00 0.00 C ATOM 254 NE ARG A 17 5.418 4.401 -2.073 1.00 0.00 N ATOM 255 CZ ARG A 17 4.818 5.254 -2.916 1.00 0.00 C ATOM 256 NH1 ARG A 17 5.547 6.102 -3.642 1.00 0.00 N ATOM 257 NH2 ARG A 17 3.489 5.222 -3.056 1.00 0.00 N ATOM 0 HA ARG A 17 7.862 2.312 -3.175 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.876 1.912 -1.619 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.008 1.207 -0.481 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.655 3.476 0.190 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.274 3.388 -0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.138 5.379 -1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.443 4.259 -2.651 1.00 0.00 H new ATOM 0 HE ARG A 17 4.835 3.694 -1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.563 6.103 -3.557 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.088 6.750 -4.283 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.936 4.551 -2.523 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.028 5.869 -3.696 1.00 0.00 H new ATOM 271 N ARG A 18 10.211 1.573 -2.716 1.00 0.00 N ATOM 272 CA ARG A 18 11.620 1.387 -2.377 1.00 0.00 C ATOM 273 C ARG A 18 11.920 -0.100 -2.083 1.00 0.00 C ATOM 274 O ARG A 18 12.430 -0.475 -1.022 1.00 0.00 O ATOM 275 CB ARG A 18 12.019 2.330 -1.216 1.00 0.00 C ATOM 276 CG ARG A 18 13.502 2.347 -0.849 1.00 0.00 C ATOM 277 CD ARG A 18 14.381 2.702 -2.033 1.00 0.00 C ATOM 278 NE ARG A 18 14.033 3.995 -2.634 1.00 0.00 N ATOM 279 CZ ARG A 18 14.668 4.540 -3.677 1.00 0.00 C ATOM 280 NH1 ARG A 18 15.739 3.954 -4.189 1.00 0.00 N ATOM 281 NH2 ARG A 18 14.231 5.665 -4.198 1.00 0.00 N ATOM 0 H ARG A 18 10.068 2.047 -3.608 1.00 0.00 H new ATOM 0 HA ARG A 18 12.239 1.660 -3.232 1.00 0.00 H new ATOM 0 HB2 ARG A 18 11.718 3.344 -1.478 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.449 2.047 -0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 18 13.668 3.066 -0.047 1.00 0.00 H new ATOM 0 HG3 ARG A 18 13.791 1.369 -0.465 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.423 2.724 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.297 1.921 -2.789 1.00 0.00 H new ATOM 0 HE ARG A 18 13.254 4.513 -2.228 1.00 0.00 H new ATOM 0 HH11 ARG A 18 16.084 3.082 -3.788 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.219 4.375 -4.985 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.408 6.122 -3.807 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.715 6.081 -4.994 1.00 0.00 H new