USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 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+ 149:sc= -2.59! (180deg=0) USER MOD Set 1.2: A 18 HIS : no HE2:sc= -5.44! C(o=-8!,f=-18!) USER MOD Single : A 11 HIS : no HE2:sc= -7! C(o=-7!,f=-14!) USER MOD Single : A 15 HIS : no HD1:sc= -0.329 K(o=-0.33,f=-1.6) USER MOD Single : A 22 ASN : amide:sc= -2.02 K(o=-2,f=-0.29) USER MOD Single : A 23 HIS : no HD1:sc= -2.78! C(o=-2.8!,f=-1.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.096 14.800 -0.330 1.00 0.00 N ATOM 138 CA ARG A 10 50.641 14.763 -0.447 1.00 0.00 C ATOM 139 C ARG A 10 50.199 13.516 -1.203 1.00 0.00 C ATOM 140 O ARG A 10 49.122 13.486 -1.798 1.00 0.00 O ATOM 141 CB ARG A 10 50.135 16.014 -1.170 1.00 0.00 C ATOM 142 CG ARG A 10 50.821 16.138 -2.532 1.00 0.00 C ATOM 143 CD ARG A 10 50.484 17.496 -3.151 1.00 0.00 C ATOM 144 NE ARG A 10 49.013 17.593 -3.367 1.00 0.00 N ATOM 145 CZ ARG A 10 48.428 16.804 -4.225 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.244 16.319 -3.963 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.024 16.501 -5.346 1.00 0.00 N ATOM 0 HA ARG A 10 50.216 14.736 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.054 15.958 -1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.338 16.900 -0.568 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.900 16.036 -2.418 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.493 15.334 -3.191 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.820 18.300 -2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.010 17.616 -4.098 1.00 0.00 H new ATOM 0 HE ARG A 10 48.464 18.276 -2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.777 16.557 -3.088 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.786 15.702 -4.634 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.948 16.881 -5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.566 15.884 -6.017 1.00 0.00 H new ATOM 161 N HIS A 11 51.038 12.483 -1.166 1.00 0.00 N ATOM 162 CA HIS A 11 50.727 11.226 -1.841 1.00 0.00 C ATOM 163 C HIS A 11 51.463 10.088 -1.198 1.00 0.00 C ATOM 164 O HIS A 11 52.569 10.259 -0.688 1.00 0.00 O ATOM 165 CB HIS A 11 51.065 11.308 -3.332 1.00 0.00 C ATOM 166 CG HIS A 11 50.117 12.257 -4.012 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.743 12.181 -3.840 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.330 13.308 -4.871 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.188 13.160 -4.576 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.110 13.877 -5.224 1.00 0.00 N ATOM 0 H HIS A 11 51.934 12.491 -0.678 1.00 0.00 H new ATOM 0 HA HIS A 11 49.656 11.046 -1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.092 11.647 -3.464 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.995 10.320 -3.786 1.00 0.00 H new ATOM 0 HD1 HIS A 11 48.244 11.506 -3.261 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.296 13.642 -5.219 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.126 13.344 -4.636 1.00 0.00 H new ATOM 178 N ALA A 12 50.783 8.939 -1.218 1.00 0.00 N ATOM 179 CA ALA A 12 51.251 7.686 -0.625 1.00 0.00 C ATOM 180 C ALA A 12 51.213 7.783 0.869 1.00 0.00 C ATOM 181 O ALA A 12 50.778 6.867 1.561 1.00 0.00 O ATOM 182 CB ALA A 12 52.600 7.477 -0.953 1.00 0.00 C ATOM 0 H ALA A 12 49.867 8.853 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 12 50.612 6.885 -0.997 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.942 6.542 -0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.707 7.424 -2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.200 8.302 -0.569 1.00 0.00 H new ATOM 188 N ALA A 13 51.444 9.026 1.344 1.00 0.00 N ATOM 189 CA ALA A 13 51.111 9.267 2.696 1.00 0.00 C ATOM 190 C ALA A 13 49.616 8.991 2.528 1.00 0.00 C ATOM 191 O ALA A 13 48.797 9.038 3.447 1.00 0.00 O ATOM 192 CB ALA A 13 51.390 10.707 3.106 1.00 0.00 C ATOM 0 H ALA A 13 51.836 9.810 0.822 1.00 0.00 H new ATOM 0 HA ALA A 13 51.645 8.699 3.458 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.119 10.846 4.153 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.450 10.924 2.974 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.801 11.383 2.486 1.00 0.00 H new ATOM 198 N LYS A 14 49.359 8.621 1.210 1.00 0.00 N ATOM 199 CA LYS A 14 48.043 8.229 0.708 1.00 0.00 C ATOM 200 C LYS A 14 48.024 6.779 0.252 1.00 0.00 C ATOM 201 O LYS A 14 48.969 6.045 0.451 1.00 0.00 O ATOM 202 CB LYS A 14 47.813 9.061 -0.537 1.00 0.00 C ATOM 203 CG LYS A 14 46.329 9.090 -0.997 1.00 0.00 C ATOM 204 CD LYS A 14 45.993 10.451 -1.658 1.00 0.00 C ATOM 205 CE LYS A 14 45.659 11.507 -0.589 1.00 0.00 C ATOM 206 NZ LYS A 14 44.214 11.409 -0.235 1.00 0.00 N ATOM 0 H LYS A 14 50.085 8.598 0.494 1.00 0.00 H new ATOM 0 HA LYS A 14 47.300 8.367 1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.147 10.081 -0.349 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.428 8.668 -1.346 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.145 8.281 -1.703 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.674 8.922 -0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.838 10.788 -2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.148 10.333 -2.336 1.00 0.00 H new ATOM 0 HE2 LYS A 14 46.274 11.351 0.297 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.887 12.505 -0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.081 11.684 0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.663 12.044 -0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.889 10.430 -0.370 1.00 0.00 H new ATOM 220 N HIS A 15 46.923 6.417 -0.413 1.00 0.00 N ATOM 221 CA HIS A 15 46.722 5.078 -0.975 1.00 0.00 C ATOM 222 C HIS A 15 47.360 4.006 -0.112 1.00 0.00 C ATOM 223 O HIS A 15 47.608 2.897 -0.576 1.00 0.00 O ATOM 224 CB HIS A 15 47.317 5.013 -2.382 1.00 0.00 C ATOM 225 CG HIS A 15 46.743 6.120 -3.223 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.377 6.292 -3.384 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.336 7.117 -3.958 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.195 7.357 -4.188 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.356 7.897 -4.565 1.00 0.00 N ATOM 0 H HIS A 15 46.140 7.050 -0.578 1.00 0.00 H new ATOM 0 HA HIS A 15 45.649 4.892 -1.011 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.402 5.104 -2.334 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.098 4.047 -2.836 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.401 7.272 -4.051 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.227 7.729 -4.491 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.495 8.707 -5.168 1.00 0.00 H new ATOM 237 N ILE A 16 47.611 4.356 1.139 1.00 0.00 N ATOM 238 CA ILE A 16 48.213 3.456 2.080 1.00 0.00 C ATOM 239 C ILE A 16 48.497 4.174 3.344 1.00 0.00 C ATOM 240 O ILE A 16 48.131 3.745 4.438 1.00 0.00 O ATOM 241 CB ILE A 16 49.491 2.745 1.520 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.295 2.079 2.678 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.407 3.759 0.773 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.043 0.835 2.170 1.00 0.00 C ATOM 0 H ILE A 16 47.398 5.277 1.521 1.00 0.00 H new ATOM 0 HA ILE A 16 47.498 2.656 2.275 1.00 0.00 H new ATOM 0 HB ILE A 16 49.165 1.978 0.818 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.006 2.794 3.093 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.617 1.799 3.485 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.288 3.242 0.393 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.858 4.200 -0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.717 4.545 1.461 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.598 0.384 2.992 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.326 0.114 1.778 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.736 1.124 1.380 1.00 0.00 H new ATOM 256 N GLY A 17 49.051 5.305 3.167 1.00 0.00 N ATOM 257 CA GLY A 17 49.287 6.169 4.277 1.00 0.00 C ATOM 258 C GLY A 17 47.937 6.706 4.666 1.00 0.00 C ATOM 259 O GLY A 17 47.749 7.243 5.758 1.00 0.00 O ATOM 0 H GLY A 17 49.356 5.668 2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.747 5.628 5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.967 6.977 4.007 1.00 0.00 H new ATOM 263 N HIS A 18 46.965 6.518 3.742 1.00 0.00 N ATOM 264 CA HIS A 18 45.587 6.956 3.994 1.00 0.00 C ATOM 265 C HIS A 18 44.775 5.809 4.608 1.00 0.00 C ATOM 266 O HIS A 18 44.001 6.034 5.540 1.00 0.00 O ATOM 267 CB HIS A 18 44.916 7.441 2.680 1.00 0.00 C ATOM 268 CG HIS A 18 44.994 8.947 2.576 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.041 9.670 3.125 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.155 9.874 2.009 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.806 10.972 2.882 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.668 11.152 2.206 1.00 0.00 N ATOM 0 H HIS A 18 47.112 6.074 2.835 1.00 0.00 H new ATOM 0 HA HIS A 18 45.613 7.790 4.695 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.409 6.984 1.822 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.874 7.121 2.656 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.844 9.285 3.623 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.236 9.646 1.489 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.458 11.774 3.195 1.00 0.00 H new ATOM 280 N ALA A 19 44.935 4.586 4.089 1.00 0.00 N ATOM 281 CA ALA A 19 44.164 3.461 4.635 1.00 0.00 C ATOM 282 C ALA A 19 44.629 2.119 4.085 1.00 0.00 C ATOM 283 O ALA A 19 43.802 1.272 3.750 1.00 0.00 O ATOM 284 CB ALA A 19 42.691 3.640 4.290 1.00 0.00 C ATOM 0 H ALA A 19 45.565 4.353 3.322 1.00 0.00 H new ATOM 0 HA ALA A 19 44.318 3.459 5.714 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.118 2.806 4.695 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.327 4.573 4.721 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.572 3.670 3.207 1.00 0.00 H new ATOM 290 N ALA A 20 45.931 1.923 3.978 1.00 0.00 N ATOM 291 CA ALA A 20 46.454 0.667 3.450 1.00 0.00 C ATOM 292 C ALA A 20 46.093 0.511 1.968 1.00 0.00 C ATOM 293 O ALA A 20 46.692 -0.303 1.264 1.00 0.00 O ATOM 294 CB ALA A 20 45.910 -0.511 4.262 1.00 0.00 C ATOM 0 H ALA A 20 46.641 2.605 4.245 1.00 0.00 H new ATOM 0 HA ALA A 20 47.541 0.679 3.535 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.306 -1.444 3.860 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.214 -0.406 5.303 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.822 -0.523 4.201 1.00 0.00 H new ATOM 300 N VAL A 21 45.112 1.293 1.492 1.00 0.00 N ATOM 301 CA VAL A 21 44.690 1.224 0.091 1.00 0.00 C ATOM 302 C VAL A 21 44.203 2.588 -0.388 1.00 0.00 C ATOM 303 O VAL A 21 44.383 2.937 -1.552 1.00 0.00 O ATOM 304 CB VAL A 21 43.544 0.210 -0.092 1.00 0.00 C ATOM 305 CG1 VAL A 21 43.265 0.018 -1.584 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.940 -1.133 0.526 1.00 0.00 C ATOM 0 H VAL A 21 44.602 1.974 2.054 1.00 0.00 H new ATOM 0 HA VAL A 21 45.554 0.908 -0.493 1.00 0.00 H new ATOM 0 HB VAL A 21 42.649 0.587 0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.454 -0.699 -1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.979 0.972 -2.026 1.00 0.00 H new ATOM 0 HG13 VAL A 21 44.162 -0.356 -2.077 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.127 -1.848 0.395 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.837 -1.509 0.034 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.138 -1.000 1.590 1.00 0.00 H new ATOM 316 N ASN A 22 43.585 3.343 0.528 1.00 0.00 N ATOM 317 CA ASN A 22 43.049 4.684 0.240 1.00 0.00 C ATOM 318 C ASN A 22 41.927 4.992 1.234 1.00 0.00 C ATOM 319 O ASN A 22 41.884 6.071 1.826 1.00 0.00 O ATOM 320 CB ASN A 22 42.522 4.782 -1.216 1.00 0.00 C ATOM 321 CG ASN A 22 41.517 5.935 -1.365 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.856 6.992 -1.859 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.290 5.771 -0.954 1.00 0.00 N ATOM 0 H ASN A 22 43.441 3.043 1.492 1.00 0.00 H new ATOM 0 HA ASN A 22 43.851 5.415 0.346 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.358 4.934 -1.899 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.047 3.843 -1.498 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.615 6.530 -1.047 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.005 4.884 -0.539 1.00 0.00 H new ATOM 330 N HIS A 23 41.027 4.030 1.411 1.00 0.00 N ATOM 331 CA HIS A 23 39.911 4.195 2.332 1.00 0.00 C ATOM 332 C HIS A 23 39.232 2.849 2.586 1.00 0.00 C ATOM 333 O HIS A 23 39.800 1.975 3.241 1.00 0.00 O ATOM 334 CB HIS A 23 38.901 5.196 1.757 1.00 0.00 C ATOM 335 CG HIS A 23 37.736 5.335 2.698 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.882 5.814 3.991 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.399 5.060 2.548 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.665 5.812 4.563 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.725 5.362 3.728 1.00 0.00 N ATOM 0 H HIS A 23 41.049 3.131 0.930 1.00 0.00 H new ATOM 0 HA HIS A 23 40.290 4.579 3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.378 6.164 1.608 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.554 4.858 0.781 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.940 4.669 1.652 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.471 6.135 5.575 1.00 0.00 H new ATOM 0 HE2 HIS A 23 34.727 5.261 3.915 1.00 0.00 H new ATOM 347 N TYR A 24 38.018 2.685 2.065 1.00 0.00 N ATOM 348 CA TYR A 24 37.278 1.437 2.242 1.00 0.00 C ATOM 349 C TYR A 24 37.319 0.985 3.701 1.00 0.00 C ATOM 350 O TYR A 24 37.061 -0.178 4.008 1.00 0.00 O ATOM 351 CB TYR A 24 37.874 0.346 1.350 1.00 0.00 C ATOM 352 CG TYR A 24 37.713 0.737 -0.099 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.739 1.450 -0.758 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.535 0.390 -0.796 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.586 1.816 -2.114 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.383 0.756 -2.152 1.00 0.00 C ATOM 357 CZ TYR A 24 37.409 1.468 -2.811 1.00 0.00 C ATOM 358 OH TYR A 24 37.313 1.714 -4.165 1.00 0.00 O ATOM 0 H TYR A 24 37.528 3.395 1.520 1.00 0.00 H new ATOM 0 HA TYR A 24 36.240 1.611 1.960 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.929 0.206 1.585 1.00 0.00 H new ATOM 0 HB3 TYR A 24 37.376 -0.605 1.539 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.640 1.715 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.750 -0.155 -0.293 1.00 0.00 H new ATOM 0 HE1 TYR A 24 39.370 2.362 -2.617 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.482 0.491 -2.685 1.00 0.00 H new ATOM 0 HH TYR A 24 36.439 1.414 -4.491 1.00 0.00 H new ATOM 368 N LEU A 25 37.647 1.915 4.592 1.00 0.00 N ATOM 369 CA LEU A 25 37.722 1.605 6.016 1.00 0.00 C ATOM 370 C LEU A 25 37.759 2.895 6.834 1.00 0.00 C ATOM 371 O LEU A 25 36.858 3.728 6.737 1.00 0.00 O ATOM 372 CB LEU A 25 38.977 0.758 6.291 1.00 0.00 C ATOM 373 CG LEU A 25 39.229 0.609 7.804 1.00 0.00 C ATOM 374 CD1 LEU A 25 37.947 0.152 8.517 1.00 0.00 C ATOM 375 CD2 LEU A 25 40.336 -0.428 8.025 1.00 0.00 C ATOM 0 H LEU A 25 37.864 2.883 4.356 1.00 0.00 H new ATOM 0 HA LEU A 25 36.839 1.038 6.309 1.00 0.00 H new ATOM 0 HB2 LEU A 25 38.859 -0.228 5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.843 1.223 5.820 1.00 0.00 H new ATOM 0 HG LEU A 25 39.532 1.572 8.214 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.141 0.051 9.585 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.160 0.890 8.359 1.00 0.00 H new ATOM 0 HD13 LEU A 25 37.629 -0.809 8.114 1.00 0.00 H new ATOM 0 HD21 LEU A 25 40.521 -0.540 9.093 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.026 -1.386 7.608 1.00 0.00 H new ATOM 0 HD23 LEU A 25 41.249 -0.096 7.531 1.00 0.00 H new