USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 Set 1.1: A 14 LYS NZ :NH3+ -172:sc= -0.0539 (180deg=-0.367) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.482 K(o=-0.54,f=-7.8!) USER MOD Single : A 11 HIS : no HD1:sc= -4.36! C(o=-4.4!,f=-5.5!) USER MOD Single : A 18 HIS : no HE2:sc= -1.21 K(o=-1.2,f=-3.8!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -2.21! C(o=-2.2!,f=-5.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.127 14.710 -0.204 1.00 0.00 N ATOM 138 CA ARG A 10 50.692 14.766 -0.456 1.00 0.00 C ATOM 139 C ARG A 10 50.228 13.520 -1.201 1.00 0.00 C ATOM 140 O ARG A 10 49.145 13.504 -1.785 1.00 0.00 O ATOM 141 CB ARG A 10 50.353 16.013 -1.275 1.00 0.00 C ATOM 142 CG ARG A 10 51.261 16.079 -2.505 1.00 0.00 C ATOM 143 CD ARG A 10 50.857 17.271 -3.375 1.00 0.00 C ATOM 144 NE ARG A 10 49.438 17.116 -3.802 1.00 0.00 N ATOM 145 CZ ARG A 10 48.877 18.029 -4.546 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.709 19.237 -4.081 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.484 17.736 -5.756 1.00 0.00 N ATOM 0 HA ARG A 10 50.176 14.812 0.503 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.308 15.986 -1.583 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.483 16.907 -0.666 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.302 16.177 -2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.183 15.155 -3.077 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.981 18.200 -2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.506 17.334 -4.248 1.00 0.00 H new ATOM 0 HE ARG A 10 48.905 16.296 -3.513 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.016 19.467 -3.136 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.270 19.951 -4.663 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.615 16.792 -6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.045 18.451 -6.337 1.00 0.00 H new ATOM 161 N HIS A 11 51.051 12.476 -1.171 1.00 0.00 N ATOM 162 CA HIS A 11 50.708 11.224 -1.843 1.00 0.00 C ATOM 163 C HIS A 11 51.462 10.073 -1.245 1.00 0.00 C ATOM 164 O HIS A 11 52.591 10.227 -0.785 1.00 0.00 O ATOM 165 CB HIS A 11 50.981 11.320 -3.346 1.00 0.00 C ATOM 166 CG HIS A 11 50.004 12.274 -3.976 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.634 12.147 -3.808 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.182 13.374 -4.778 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.047 13.144 -4.494 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.945 13.922 -5.104 1.00 0.00 N ATOM 0 H HIS A 11 51.952 12.470 -0.694 1.00 0.00 H new ATOM 0 HA HIS A 11 49.642 11.047 -1.699 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.002 11.661 -3.519 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.892 10.336 -3.806 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.137 13.756 -5.106 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.979 13.297 -4.545 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.763 14.741 -5.684 1.00 0.00 H new ATOM 178 N ALA A 12 50.769 8.932 -1.248 1.00 0.00 N ATOM 179 CA ALA A 12 51.247 7.667 -0.696 1.00 0.00 C ATOM 180 C ALA A 12 51.293 7.745 0.799 1.00 0.00 C ATOM 181 O ALA A 12 50.883 6.826 1.503 1.00 0.00 O ATOM 182 CB ALA A 12 52.570 7.437 -1.104 1.00 0.00 C ATOM 0 H ALA A 12 49.833 8.863 -1.647 1.00 0.00 H new ATOM 0 HA ALA A 12 50.574 6.881 -1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.920 6.492 -0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.613 7.393 -2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.206 8.247 -0.748 1.00 0.00 H new ATOM 188 N ALA A 13 51.562 8.978 1.276 1.00 0.00 N ATOM 189 CA ALA A 13 51.305 9.206 2.646 1.00 0.00 C ATOM 190 C ALA A 13 49.800 8.955 2.551 1.00 0.00 C ATOM 191 O ALA A 13 49.031 9.003 3.511 1.00 0.00 O ATOM 192 CB ALA A 13 51.628 10.636 3.060 1.00 0.00 C ATOM 0 H ALA A 13 51.934 9.764 0.743 1.00 0.00 H new ATOM 0 HA ALA A 13 51.869 8.620 3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.415 10.765 4.121 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.683 10.839 2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.018 11.329 2.481 1.00 0.00 H new ATOM 198 N LYS A 14 49.470 8.603 1.245 1.00 0.00 N ATOM 199 CA LYS A 14 48.127 8.232 0.811 1.00 0.00 C ATOM 200 C LYS A 14 48.067 6.791 0.330 1.00 0.00 C ATOM 201 O LYS A 14 49.011 6.044 0.471 1.00 0.00 O ATOM 202 CB LYS A 14 47.831 9.088 -0.402 1.00 0.00 C ATOM 203 CG LYS A 14 46.320 9.119 -0.773 1.00 0.00 C ATOM 204 CD LYS A 14 45.915 10.525 -1.242 1.00 0.00 C ATOM 205 CE LYS A 14 44.469 10.500 -1.741 1.00 0.00 C ATOM 206 NZ LYS A 14 44.398 9.740 -3.021 1.00 0.00 N ATOM 0 H LYS A 14 50.157 8.580 0.491 1.00 0.00 H new ATOM 0 HA LYS A 14 47.433 8.362 1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.174 10.105 -0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.400 8.712 -1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.117 8.393 -1.560 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.721 8.829 0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.016 11.236 -0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.580 10.860 -2.038 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.823 10.037 -0.995 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.107 11.517 -1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.447 9.837 -3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.101 10.117 -3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.596 8.735 -2.840 1.00 0.00 H new ATOM 220 N HIS A 15 46.928 6.450 -0.286 1.00 0.00 N ATOM 221 CA HIS A 15 46.688 5.122 -0.858 1.00 0.00 C ATOM 222 C HIS A 15 47.343 4.027 -0.038 1.00 0.00 C ATOM 223 O HIS A 15 47.529 2.914 -0.523 1.00 0.00 O ATOM 224 CB HIS A 15 47.223 5.071 -2.290 1.00 0.00 C ATOM 225 CG HIS A 15 46.505 6.090 -3.131 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.184 7.035 -3.886 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.170 6.324 -3.349 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.262 7.786 -4.516 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.019 7.395 -4.223 1.00 0.00 N ATOM 0 H HIS A 15 46.144 7.092 -0.401 1.00 0.00 H new ATOM 0 HA HIS A 15 45.612 4.950 -0.852 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.295 5.269 -2.296 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.081 4.074 -2.707 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.360 5.762 -2.909 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.499 8.606 -5.178 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.146 7.796 -4.567 1.00 0.00 H new ATOM 237 N ILE A 16 47.679 4.360 1.200 1.00 0.00 N ATOM 238 CA ILE A 16 48.309 3.435 2.102 1.00 0.00 C ATOM 239 C ILE A 16 48.669 4.132 3.361 1.00 0.00 C ATOM 240 O ILE A 16 48.403 3.663 4.468 1.00 0.00 O ATOM 241 CB ILE A 16 49.535 2.715 1.468 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.355 1.990 2.569 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.441 3.737 0.724 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.208 0.856 1.970 1.00 0.00 C ATOM 0 H ILE A 16 47.517 5.285 1.599 1.00 0.00 H new ATOM 0 HA ILE A 16 47.592 2.646 2.328 1.00 0.00 H new ATOM 0 HB ILE A 16 49.171 1.980 0.750 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.001 2.706 3.076 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.679 1.582 3.321 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.293 3.217 0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.868 4.223 -0.066 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.797 4.488 1.429 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.771 0.366 2.764 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.557 0.129 1.485 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.900 1.270 1.236 1.00 0.00 H new ATOM 256 N GLY A 17 49.171 5.288 3.175 1.00 0.00 N ATOM 257 CA GLY A 17 49.464 6.138 4.285 1.00 0.00 C ATOM 258 C GLY A 17 48.137 6.693 4.730 1.00 0.00 C ATOM 259 O GLY A 17 48.002 7.238 5.825 1.00 0.00 O ATOM 0 H GLY A 17 49.394 5.682 2.261 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.946 5.581 5.089 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.147 6.937 3.997 1.00 0.00 H new ATOM 263 N HIS A 18 47.124 6.506 3.850 1.00 0.00 N ATOM 264 CA HIS A 18 45.761 6.951 4.155 1.00 0.00 C ATOM 265 C HIS A 18 44.968 5.792 4.769 1.00 0.00 C ATOM 266 O HIS A 18 44.264 5.985 5.758 1.00 0.00 O ATOM 267 CB HIS A 18 45.052 7.461 2.871 1.00 0.00 C ATOM 268 CG HIS A 18 45.159 8.965 2.765 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.221 9.671 3.308 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.343 9.904 2.181 1.00 0.00 C ATOM 271 CE1 HIS A 18 46.018 10.975 3.044 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.889 11.172 2.358 1.00 0.00 N ATOM 0 H HIS A 18 47.231 6.057 2.940 1.00 0.00 H new ATOM 0 HA HIS A 18 45.811 7.774 4.868 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.500 6.996 1.993 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.003 7.166 2.887 1.00 0.00 H new ATOM 0 HD1 HIS A 18 47.012 9.275 3.815 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.419 9.691 1.664 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.687 11.766 3.350 1.00 0.00 H new ATOM 280 N ALA A 19 45.083 4.592 4.180 1.00 0.00 N ATOM 281 CA ALA A 19 44.358 3.420 4.696 1.00 0.00 C ATOM 282 C ALA A 19 44.389 2.280 3.675 1.00 0.00 C ATOM 283 O ALA A 19 43.637 1.314 3.797 1.00 0.00 O ATOM 284 CB ALA A 19 42.898 3.793 5.015 1.00 0.00 C ATOM 0 H ALA A 19 45.661 4.408 3.360 1.00 0.00 H new ATOM 0 HA ALA A 19 44.849 3.088 5.611 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.373 2.917 5.396 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.880 4.582 5.767 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.406 4.145 4.108 1.00 0.00 H new ATOM 290 N ALA A 20 45.243 2.405 2.668 1.00 0.00 N ATOM 291 CA ALA A 20 45.335 1.379 1.635 1.00 0.00 C ATOM 292 C ALA A 20 43.979 1.215 0.963 1.00 0.00 C ATOM 293 O ALA A 20 43.766 0.303 0.165 1.00 0.00 O ATOM 294 CB ALA A 20 45.787 0.059 2.246 1.00 0.00 C ATOM 0 H ALA A 20 45.875 3.196 2.544 1.00 0.00 H new ATOM 0 HA ALA A 20 46.069 1.682 0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.852 -0.700 1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.765 0.188 2.709 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.067 -0.258 3.001 1.00 0.00 H new ATOM 300 N VAL A 21 43.065 2.121 1.305 1.00 0.00 N ATOM 301 CA VAL A 21 41.711 2.113 0.759 1.00 0.00 C ATOM 302 C VAL A 21 41.199 3.544 0.666 1.00 0.00 C ATOM 303 O VAL A 21 40.144 3.793 0.086 1.00 0.00 O ATOM 304 CB VAL A 21 40.761 1.306 1.670 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.352 1.255 1.049 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.311 -0.118 1.841 1.00 0.00 C ATOM 0 H VAL A 21 43.242 2.878 1.966 1.00 0.00 H new ATOM 0 HA VAL A 21 41.737 1.651 -0.228 1.00 0.00 H new ATOM 0 HB VAL A 21 40.696 1.790 2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.689 0.684 1.698 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.967 2.268 0.938 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.403 0.777 0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.643 -0.691 2.484 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.380 -0.601 0.866 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.301 -0.074 2.294 1.00 0.00 H new ATOM 316 N ASN A 22 41.975 4.466 1.261 1.00 0.00 N ATOM 317 CA ASN A 22 41.665 5.909 1.297 1.00 0.00 C ATOM 318 C ASN A 22 41.108 6.286 2.667 1.00 0.00 C ATOM 319 O ASN A 22 41.380 7.369 3.186 1.00 0.00 O ATOM 320 CB ASN A 22 40.662 6.329 0.209 1.00 0.00 C ATOM 321 CG ASN A 22 40.691 7.852 0.037 1.00 0.00 C ATOM 322 OD1 ASN A 22 39.855 8.551 0.572 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.626 8.396 -0.694 1.00 0.00 N ATOM 0 H ASN A 22 42.846 4.229 1.737 1.00 0.00 H new ATOM 0 HA ASN A 22 42.598 6.438 1.105 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.910 5.842 -0.734 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.658 6.004 0.482 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.654 9.408 -0.816 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.328 7.809 -1.143 1.00 0.00 H new ATOM 330 N HIS A 23 40.329 5.379 3.242 1.00 0.00 N ATOM 331 CA HIS A 23 39.732 5.612 4.551 1.00 0.00 C ATOM 332 C HIS A 23 38.990 4.365 5.028 1.00 0.00 C ATOM 333 O HIS A 23 38.904 3.371 4.306 1.00 0.00 O ATOM 334 CB HIS A 23 38.763 6.795 4.482 1.00 0.00 C ATOM 335 CG HIS A 23 37.839 6.620 3.309 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.922 5.527 2.460 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.808 7.390 2.830 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.966 5.668 1.523 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.259 6.787 1.702 1.00 0.00 N ATOM 0 H HIS A 23 40.096 4.478 2.824 1.00 0.00 H new ATOM 0 HA HIS A 23 40.528 5.840 5.259 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.187 6.861 5.405 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.318 7.728 4.385 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.474 8.322 3.263 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.792 4.963 0.724 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.483 7.127 1.134 1.00 0.00 H new ATOM 347 N TYR A 24 38.462 4.423 6.245 1.00 0.00 N ATOM 348 CA TYR A 24 37.733 3.290 6.807 1.00 0.00 C ATOM 349 C TYR A 24 38.584 2.025 6.745 1.00 0.00 C ATOM 350 O TYR A 24 38.061 0.920 6.601 1.00 0.00 O ATOM 351 CB TYR A 24 36.430 3.068 6.034 1.00 0.00 C ATOM 352 CG TYR A 24 35.548 4.289 6.170 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.406 5.188 5.086 1.00 0.00 C ATOM 354 CD2 TYR A 24 34.865 4.533 7.381 1.00 0.00 C ATOM 355 CE1 TYR A 24 34.583 6.326 5.217 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.041 5.672 7.511 1.00 0.00 C ATOM 357 CZ TYR A 24 33.900 6.569 6.429 1.00 0.00 C ATOM 358 OH TYR A 24 33.079 7.671 6.550 1.00 0.00 O ATOM 0 H TYR A 24 38.524 5.236 6.858 1.00 0.00 H new ATOM 0 HA TYR A 24 37.502 3.512 7.849 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.646 2.878 4.983 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.913 2.188 6.417 1.00 0.00 H new ATOM 0 HD1 TYR A 24 35.928 5.003 4.159 1.00 0.00 H new ATOM 0 HD2 TYR A 24 34.973 3.848 8.209 1.00 0.00 H new ATOM 0 HE1 TYR A 24 34.475 7.012 4.390 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.518 5.857 8.438 1.00 0.00 H new ATOM 0 HH TYR A 24 32.685 7.689 7.447 1.00 0.00 H new ATOM 368 N LEU A 25 39.898 2.195 6.853 1.00 0.00 N ATOM 369 CA LEU A 25 40.811 1.059 6.807 1.00 0.00 C ATOM 370 C LEU A 25 40.587 0.244 5.535 1.00 0.00 C ATOM 371 O LEU A 25 39.731 -0.641 5.496 1.00 0.00 O ATOM 372 CB LEU A 25 40.605 0.169 8.041 1.00 0.00 C ATOM 373 CG LEU A 25 40.429 1.040 9.290 1.00 0.00 C ATOM 374 CD1 LEU A 25 40.328 0.139 10.523 1.00 0.00 C ATOM 375 CD2 LEU A 25 41.629 1.986 9.442 1.00 0.00 C ATOM 0 H LEU A 25 40.351 3.101 6.972 1.00 0.00 H new ATOM 0 HA LEU A 25 41.834 1.436 6.804 1.00 0.00 H new ATOM 0 HB2 LEU A 25 39.728 -0.463 7.902 1.00 0.00 H new ATOM 0 HB3 LEU A 25 41.460 -0.495 8.168 1.00 0.00 H new ATOM 0 HG LEU A 25 39.519 1.633 9.192 1.00 0.00 H new ATOM 0 HD11 LEU A 25 40.203 0.754 11.414 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.471 -0.526 10.418 1.00 0.00 H new ATOM 0 HD13 LEU A 25 41.238 -0.453 10.616 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.497 2.602 10.332 1.00 0.00 H new ATOM 0 HD22 LEU A 25 42.544 1.401 9.538 1.00 0.00 H new ATOM 0 HD23 LEU A 25 41.700 2.628 8.564 1.00 0.00 H new