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= -0.281 (180deg=-0.281) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.240 -2.131 1.216 1.00 0.00 N ATOM 2 CA GLY A 1 -12.198 -3.357 0.447 1.00 0.00 C ATOM 3 C GLY A 1 -11.283 -3.235 -0.755 1.00 0.00 C ATOM 4 O GLY A 1 -11.204 -4.141 -1.593 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.876 -2.253 2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.856 -4.174 1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.204 -3.612 0.114 1.00 0.00 H new ATOM 8 N VAL A 2 -10.610 -2.113 -0.855 1.00 0.00 N ATOM 9 CA VAL A 2 -9.692 -1.851 -1.929 1.00 0.00 C ATOM 10 C VAL A 2 -8.282 -2.054 -1.421 1.00 0.00 C ATOM 11 O VAL A 2 -7.814 -1.306 -0.551 1.00 0.00 O ATOM 12 CB VAL A 2 -9.834 -0.393 -2.461 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.874 -0.132 -3.615 1.00 0.00 C ATOM 14 CG2 VAL A 2 -11.264 -0.109 -2.890 1.00 0.00 C ATOM 0 H VAL A 2 -10.688 -1.350 -0.183 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.915 -2.534 -2.748 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.577 0.282 -1.645 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.996 0.893 -3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.849 -0.280 -3.276 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.089 -0.822 -4.431 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.337 0.915 -3.257 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.550 -0.800 -3.683 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.932 -0.237 -2.038 1.00 0.00 H new ATOM 24 N CYS A 3 -7.639 -3.068 -1.905 1.00 0.00 N ATOM 25 CA CYS A 3 -6.273 -3.341 -1.557 1.00 0.00 C ATOM 26 C CYS A 3 -5.365 -2.893 -2.670 1.00 0.00 C ATOM 27 O CYS A 3 -5.634 -3.159 -3.845 1.00 0.00 O ATOM 28 CB CYS A 3 -6.063 -4.831 -1.264 1.00 0.00 C ATOM 29 SG CYS A 3 -6.954 -5.442 0.205 1.00 0.00 S ATOM 0 H CYS A 3 -8.046 -3.738 -2.558 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.031 -2.786 -0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.380 -5.408 -2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.997 -5.016 -1.131 1.00 0.00 H new ATOM 34 N ARG A 4 -4.344 -2.160 -2.314 1.00 0.00 N ATOM 35 CA ARG A 4 -3.338 -1.710 -3.246 1.00 0.00 C ATOM 36 C ARG A 4 -1.984 -2.077 -2.684 1.00 0.00 C ATOM 37 O ARG A 4 -1.609 -1.594 -1.610 1.00 0.00 O ATOM 38 CB ARG A 4 -3.428 -0.190 -3.448 1.00 0.00 C ATOM 39 CG ARG A 4 -4.744 0.287 -4.041 1.00 0.00 C ATOM 40 CD ARG A 4 -4.777 1.794 -4.157 1.00 0.00 C ATOM 41 NE ARG A 4 -6.046 2.284 -4.707 1.00 0.00 N ATOM 42 CZ ARG A 4 -6.491 3.545 -4.590 1.00 0.00 C ATOM 43 NH1 ARG A 4 -5.741 4.465 -3.980 1.00 0.00 N ATOM 44 NH2 ARG A 4 -7.680 3.884 -5.096 1.00 0.00 N ATOM 0 H ARG A 4 -4.183 -1.853 -1.355 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.491 -2.186 -4.215 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.277 0.302 -2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.614 0.127 -4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.885 -0.159 -5.025 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.571 -0.050 -3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.616 2.235 -3.173 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.956 2.125 -4.793 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.631 1.620 -5.214 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.828 4.210 -3.602 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.080 5.423 -3.892 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.250 3.184 -5.571 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.018 4.842 -5.007 1.00 0.00 H new ATOM 100 N ARG A 8 7.174 0.475 -1.278 1.00 0.00 N ATOM 101 CA ARG A 8 7.669 1.758 -0.870 1.00 0.00 C ATOM 102 C ARG A 8 8.636 1.507 0.266 1.00 0.00 C ATOM 103 O ARG A 8 8.296 0.784 1.206 1.00 0.00 O ATOM 104 CB ARG A 8 6.503 2.653 -0.405 1.00 0.00 C ATOM 105 CG ARG A 8 6.879 4.110 -0.124 1.00 0.00 C ATOM 106 CD ARG A 8 7.324 4.834 -1.395 1.00 0.00 C ATOM 107 NE ARG A 8 7.665 6.243 -1.136 1.00 0.00 N ATOM 108 CZ ARG A 8 8.353 7.047 -1.964 1.00 0.00 C ATOM 109 NH1 ARG A 8 8.773 6.599 -3.148 1.00 0.00 N ATOM 110 NH2 ARG A 8 8.584 8.315 -1.608 1.00 0.00 N ATOM 0 HA ARG A 8 8.164 2.272 -1.693 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.724 2.635 -1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.073 2.223 0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.025 4.629 0.310 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.681 4.143 0.614 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.189 4.324 -1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.528 4.784 -2.138 1.00 0.00 H new ATOM 0 HE ARG A 8 7.352 6.643 -0.252 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.572 5.640 -3.431 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.295 7.216 -3.771 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.239 8.665 -0.714 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.105 8.933 -2.230 1.00 0.00 H new ATOM 124 N ARG A 9 9.844 2.044 0.147 1.00 0.00 N ATOM 125 CA ARG A 9 10.919 1.868 1.135 1.00 0.00 C ATOM 126 C ARG A 9 11.370 0.388 1.178 1.00 0.00 C ATOM 127 O ARG A 9 11.833 -0.139 2.193 1.00 0.00 O ATOM 128 CB ARG A 9 10.484 2.410 2.515 1.00 0.00 C ATOM 129 CG ARG A 9 11.563 2.429 3.588 1.00 0.00 C ATOM 130 CD ARG A 9 11.034 3.018 4.872 1.00 0.00 C ATOM 131 NE ARG A 9 10.624 4.413 4.706 1.00 0.00 N ATOM 132 CZ ARG A 9 9.475 4.940 5.122 1.00 0.00 C ATOM 133 NH1 ARG A 9 8.485 4.157 5.552 1.00 0.00 N ATOM 134 NH2 ARG A 9 9.295 6.243 5.029 1.00 0.00 N ATOM 0 H ARG A 9 10.116 2.623 -0.647 1.00 0.00 H new ATOM 0 HA ARG A 9 11.788 2.453 0.835 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.110 3.425 2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.650 1.807 2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.920 1.415 3.768 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.417 3.011 3.241 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.185 2.429 5.218 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.802 2.955 5.643 1.00 0.00 H new ATOM 0 HE ARG A 9 11.276 5.036 4.230 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.604 3.144 5.564 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.608 4.571 5.869 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.031 6.833 4.642 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.419 6.661 5.344 1.00 0.00 H new ATOM 148 N GLY A 10 11.197 -0.280 0.059 1.00 0.00 N ATOM 149 CA GLY A 10 11.650 -1.642 -0.084 1.00 0.00 C ATOM 150 C GLY A 10 10.647 -2.668 0.377 1.00 0.00 C ATOM 151 O GLY A 10 10.886 -3.874 0.252 1.00 0.00 O ATOM 0 H GLY A 10 10.742 0.103 -0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.890 -1.827 -1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.573 -1.770 0.482 1.00 0.00 H new ATOM 155 N VAL A 11 9.543 -2.231 0.915 1.00 0.00 N ATOM 156 CA VAL A 11 8.546 -3.163 1.388 1.00 0.00 C ATOM 157 C VAL A 11 7.293 -3.071 0.547 1.00 0.00 C ATOM 158 O VAL A 11 6.873 -1.974 0.156 1.00 0.00 O ATOM 159 CB VAL A 11 8.202 -2.966 2.905 1.00 0.00 C ATOM 160 CG1 VAL A 11 9.446 -3.081 3.762 1.00 0.00 C ATOM 161 CG2 VAL A 11 7.490 -1.649 3.179 1.00 0.00 C ATOM 0 H VAL A 11 9.308 -1.246 1.038 1.00 0.00 H new ATOM 0 HA VAL A 11 8.975 -4.160 1.288 1.00 0.00 H new ATOM 0 HB VAL A 11 7.512 -3.766 3.172 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.180 -2.940 4.810 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.889 -4.068 3.629 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.165 -2.317 3.464 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.276 -1.566 4.245 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.127 -0.820 2.871 1.00 0.00 H new ATOM 0 HG23 VAL A 11 6.556 -1.617 2.618 1.00 0.00 H new ATOM 221 N VAL A 15 -2.013 -1.846 1.194 1.00 0.00 N ATOM 222 CA VAL A 15 -2.915 -0.952 1.884 1.00 0.00 C ATOM 223 C VAL A 15 -4.346 -1.299 1.504 1.00 0.00 C ATOM 224 O VAL A 15 -4.739 -1.139 0.342 1.00 0.00 O ATOM 225 CB VAL A 15 -2.626 0.530 1.511 1.00 0.00 C ATOM 226 CG1 VAL A 15 -3.545 1.481 2.265 1.00 0.00 C ATOM 227 CG2 VAL A 15 -1.169 0.879 1.782 1.00 0.00 C ATOM 0 HA VAL A 15 -2.769 -1.070 2.958 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.822 0.646 0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.317 2.509 1.982 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.583 1.258 2.017 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.394 1.359 3.338 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.988 1.920 1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.951 0.733 2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.523 0.234 1.186 1.00 0.00 H new ATOM 237 N CYS A 16 -5.101 -1.800 2.450 1.00 0.00 N ATOM 238 CA CYS A 16 -6.481 -2.171 2.213 1.00 0.00 C ATOM 239 C CYS A 16 -7.426 -1.235 2.943 1.00 0.00 C ATOM 240 O CYS A 16 -7.366 -1.103 4.174 1.00 0.00 O ATOM 241 CB CYS A 16 -6.748 -3.625 2.639 1.00 0.00 C ATOM 242 SG CYS A 16 -5.758 -4.882 1.752 1.00 0.00 S ATOM 0 H CYS A 16 -4.781 -1.963 3.405 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.663 -2.087 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.552 -3.717 3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.805 -3.844 2.489 1.00 0.00 H new ATOM 247 N ARG A 17 -8.249 -0.551 2.197 1.00 0.00 N ATOM 248 CA ARG A 17 -9.261 0.318 2.754 1.00 0.00 C ATOM 249 C ARG A 17 -10.466 0.319 1.852 1.00 0.00 C ATOM 250 O ARG A 17 -10.321 0.354 0.630 1.00 0.00 O ATOM 251 CB ARG A 17 -8.736 1.741 3.010 1.00 0.00 C ATOM 252 CG ARG A 17 -8.116 2.424 1.807 1.00 0.00 C ATOM 253 CD ARG A 17 -7.531 3.772 2.182 1.00 0.00 C ATOM 254 NE ARG A 17 -6.452 3.650 3.176 1.00 0.00 N ATOM 255 CZ ARG A 17 -5.499 4.562 3.405 1.00 0.00 C ATOM 256 NH1 ARG A 17 -5.441 5.685 2.679 1.00 0.00 N ATOM 257 NH2 ARG A 17 -4.597 4.340 4.351 1.00 0.00 N ATOM 0 H ARG A 17 -8.240 -0.578 1.177 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.549 -0.070 3.731 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.560 2.356 3.373 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.994 1.700 3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.335 1.790 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.870 2.555 1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.146 4.261 1.287 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.319 4.411 2.580 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.428 2.799 3.738 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.127 5.852 1.943 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.711 6.373 2.862 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.633 3.480 4.898 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.868 5.030 4.532 1.00 0.00 H new ATOM 271 N ARG A 18 -11.646 0.191 2.454 1.00 0.00 N ATOM 272 CA ARG A 18 -12.932 0.143 1.742 1.00 0.00 C ATOM 273 C ARG A 18 -12.996 -1.115 0.837 1.00 0.00 C ATOM 274 O ARG A 18 -13.701 -1.167 -0.168 1.00 0.00 O ATOM 275 CB ARG A 18 -13.170 1.469 0.949 1.00 0.00 C ATOM 276 CG ARG A 18 -14.542 1.611 0.292 1.00 0.00 C ATOM 277 CD ARG A 18 -15.649 1.544 1.316 1.00 0.00 C ATOM 278 NE ARG A 18 -16.974 1.650 0.707 1.00 0.00 N ATOM 279 CZ ARG A 18 -18.120 1.362 1.337 1.00 0.00 C ATOM 280 NH1 ARG A 18 -18.099 0.937 2.598 1.00 0.00 N ATOM 281 NH2 ARG A 18 -19.272 1.477 0.698 1.00 0.00 N ATOM 0 H ARG A 18 -11.743 0.116 3.467 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.743 0.060 2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.025 2.308 1.629 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.407 1.550 0.175 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.595 2.559 -0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.678 0.821 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.578 0.605 1.864 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.519 2.347 2.041 1.00 0.00 H new ATOM 0 HE ARG A 18 -17.029 1.964 -0.262 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.209 0.830 3.086 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -18.973 0.718 3.077 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -19.287 1.785 -0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -20.145 1.258 1.177 1.00 0.00 H new