USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 Single : A 8 LYS NZ :NH3+ -169:sc=-0.00178 (180deg=-0.236) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.4! C(o=-10!,f=-4.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.016 0.513 6.397 1.00 0.00 N ATOM 60 CA LEU A 5 8.939 1.389 5.199 1.00 0.00 C ATOM 61 C LEU A 5 10.300 2.059 4.987 1.00 0.00 C ATOM 62 O LEU A 5 10.730 2.277 3.871 1.00 0.00 O ATOM 63 CB LEU A 5 7.849 2.454 5.435 1.00 0.00 C ATOM 64 CG LEU A 5 8.136 3.709 4.606 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.154 3.363 3.114 1.00 0.00 C ATOM 66 CD2 LEU A 5 7.039 4.742 4.867 1.00 0.00 C ATOM 0 HA LEU A 5 8.687 0.807 4.312 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.873 2.049 5.167 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.807 2.712 6.493 1.00 0.00 H new ATOM 0 HG LEU A 5 9.108 4.112 4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.359 4.263 2.534 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.931 2.623 2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.185 2.957 2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.237 5.639 4.280 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.073 4.327 4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.025 4.998 5.926 1.00 0.00 H new ATOM 78 N ALA A 6 10.984 2.386 6.048 1.00 0.00 N ATOM 79 CA ALA A 6 12.321 3.043 5.894 1.00 0.00 C ATOM 80 C ALA A 6 13.335 2.019 5.383 1.00 0.00 C ATOM 81 O ALA A 6 14.259 2.353 4.667 1.00 0.00 O ATOM 82 CB ALA A 6 12.799 3.610 7.239 1.00 0.00 C ATOM 0 H ALA A 6 10.682 2.230 7.010 1.00 0.00 H new ATOM 0 HA ALA A 6 12.231 3.862 5.180 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.772 4.084 7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.081 4.347 7.599 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.883 2.802 7.965 1.00 0.00 H new ATOM 105 N LYS A 8 12.703 -0.364 3.300 1.00 0.00 N ATOM 106 CA LYS A 8 12.438 -0.634 1.856 1.00 0.00 C ATOM 107 C LYS A 8 12.816 0.587 1.006 1.00 0.00 C ATOM 108 O LYS A 8 13.148 0.461 -0.155 1.00 0.00 O ATOM 109 CB LYS A 8 10.957 -0.957 1.652 1.00 0.00 C ATOM 110 CG LYS A 8 10.611 -2.275 2.351 1.00 0.00 C ATOM 111 CD LYS A 8 11.106 -3.450 1.506 1.00 0.00 C ATOM 112 CE LYS A 8 10.551 -4.756 2.077 1.00 0.00 C ATOM 113 NZ LYS A 8 11.087 -4.962 3.451 1.00 0.00 N1+ ATOM 0 HA LYS A 8 13.044 -1.485 1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.341 -0.151 2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.735 -1.030 0.587 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.070 -2.306 3.339 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.533 -2.348 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.786 -3.328 0.471 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.196 -3.476 1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.462 -4.721 2.101 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.829 -5.593 1.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.866 -5.927 3.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.118 -4.827 3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.652 -4.276 4.100 1.00 0.00 H new ATOM 127 N ALA A 9 12.770 1.769 1.567 1.00 0.00 N ATOM 128 CA ALA A 9 13.128 2.978 0.773 1.00 0.00 C ATOM 129 C ALA A 9 14.650 3.068 0.642 1.00 0.00 C ATOM 130 O ALA A 9 15.186 3.142 -0.447 1.00 0.00 O ATOM 131 CB ALA A 9 12.604 4.229 1.482 1.00 0.00 C ATOM 0 H ALA A 9 12.501 1.946 2.535 1.00 0.00 H new ATOM 0 HA ALA A 9 12.680 2.907 -0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.866 5.113 0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.520 4.166 1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.052 4.300 2.473 1.00 0.00 H new ATOM 137 N ALA A 10 15.348 3.059 1.742 1.00 0.00 N ATOM 138 CA ALA A 10 16.834 3.142 1.682 1.00 0.00 C ATOM 139 C ALA A 10 17.379 1.970 0.863 1.00 0.00 C ATOM 140 O ALA A 10 18.322 2.111 0.109 1.00 0.00 O ATOM 141 CB ALA A 10 17.407 3.084 3.099 1.00 0.00 C ATOM 0 H ALA A 10 14.954 2.998 2.681 1.00 0.00 H new ATOM 0 HA ALA A 10 17.125 4.081 1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.494 3.145 3.055 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.020 3.920 3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 10 17.115 2.146 3.571 1.00 0.00 H new ATOM 164 N PHE A 12 15.831 0.265 -1.622 1.00 0.00 N ATOM 165 CA PHE A 12 15.566 0.512 -3.092 1.00 0.00 C ATOM 166 C PHE A 12 16.741 1.321 -3.647 1.00 0.00 C ATOM 167 O PHE A 12 17.113 1.189 -4.797 1.00 0.00 O ATOM 168 CB PHE A 12 14.242 1.289 -3.350 1.00 0.00 C ATOM 169 CG PHE A 12 14.153 1.632 -4.837 1.00 0.00 C ATOM 170 CD1 PHE A 12 14.202 0.613 -5.808 1.00 0.00 C ATOM 171 CD2 PHE A 12 14.020 2.972 -5.253 1.00 0.00 C ATOM 172 CE1 PHE A 12 14.119 0.932 -7.168 1.00 0.00 C ATOM 173 CE2 PHE A 12 13.938 3.280 -6.615 1.00 0.00 C ATOM 174 CZ PHE A 12 13.986 2.262 -7.570 1.00 0.00 C ATOM 0 HA PHE A 12 15.463 -0.454 -3.587 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.386 0.685 -3.050 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.216 2.199 -2.751 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.304 -0.418 -5.502 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.981 3.763 -4.519 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.158 0.147 -7.909 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.837 4.308 -6.929 1.00 0.00 H new ATOM 0 HZ PHE A 12 13.920 2.504 -8.620 1.00 0.00 H new ATOM 184 N ALA A 13 17.335 2.153 -2.833 1.00 0.00 N ATOM 185 CA ALA A 13 18.500 2.965 -3.316 1.00 0.00 C ATOM 186 C ALA A 13 19.676 2.036 -3.650 1.00 0.00 C ATOM 187 O ALA A 13 20.205 2.066 -4.743 1.00 0.00 O ATOM 188 CB ALA A 13 18.942 3.967 -2.240 1.00 0.00 C ATOM 0 H ALA A 13 17.069 2.308 -1.860 1.00 0.00 H new ATOM 0 HA ALA A 13 18.193 3.512 -4.208 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.788 4.547 -2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.116 4.639 -2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.236 3.428 -1.340 1.00 0.00 H new ATOM 194 N ARG A 14 20.096 1.215 -2.720 1.00 0.00 N ATOM 195 CA ARG A 14 21.240 0.301 -2.994 1.00 0.00 C ATOM 196 C ARG A 14 21.058 -0.367 -4.361 1.00 0.00 C ATOM 197 O ARG A 14 21.987 -0.464 -5.139 1.00 0.00 O ATOM 198 CB ARG A 14 21.299 -0.775 -1.908 1.00 0.00 C ATOM 199 CG ARG A 14 21.448 -0.113 -0.537 1.00 0.00 C ATOM 200 CD ARG A 14 22.762 0.670 -0.486 1.00 0.00 C ATOM 201 NE ARG A 14 23.178 0.854 0.934 1.00 0.00 N ATOM 202 CZ ARG A 14 22.420 1.530 1.754 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.760 0.910 2.694 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 22.327 2.826 1.636 1.00 0.00 N ATOM 0 H ARG A 14 19.695 1.140 -1.785 1.00 0.00 H new ATOM 0 HA ARG A 14 22.166 0.875 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.394 -1.382 -1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.138 -1.446 -2.092 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.607 0.555 -0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.433 -0.870 0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.537 0.137 -1.037 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.639 1.640 -0.968 1.00 0.00 H new ATOM 0 HE ARG A 14 24.055 0.452 1.265 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.837 -0.103 2.788 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.168 1.438 3.335 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.846 3.310 0.904 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.735 3.355 2.276 1.00 0.00 H new ATOM 235 N LEU A 16 19.681 0.687 -7.096 1.00 0.00 N ATOM 236 CA LEU A 16 20.124 1.659 -8.136 1.00 0.00 C ATOM 237 C LEU A 16 21.653 1.693 -8.180 1.00 0.00 C ATOM 238 O LEU A 16 22.247 2.045 -9.179 1.00 0.00 O ATOM 239 CB LEU A 16 19.597 3.053 -7.795 1.00 0.00 C ATOM 240 CG LEU A 16 18.193 3.225 -8.374 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.260 3.186 -9.902 1.00 0.00 C ATOM 242 CD2 LEU A 16 17.297 2.091 -7.877 1.00 0.00 C ATOM 0 HA LEU A 16 19.735 1.352 -9.107 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.575 3.190 -6.714 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.264 3.814 -8.199 1.00 0.00 H new ATOM 0 HG LEU A 16 17.784 4.183 -8.053 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.258 3.309 -10.313 1.00 0.00 H new ATOM 0 HD12 LEU A 16 18.900 3.993 -10.259 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.670 2.229 -10.224 1.00 0.00 H new ATOM 0 HD21 LEU A 16 16.295 2.212 -8.289 1.00 0.00 H new ATOM 0 HD22 LEU A 16 17.709 1.134 -8.199 1.00 0.00 H new ATOM 0 HD23 LEU A 16 17.247 2.117 -6.788 1.00 0.00 H new ATOM 254 N ALA A 17 22.293 1.329 -7.104 1.00 0.00 N ATOM 255 CA ALA A 17 23.782 1.339 -7.086 1.00 0.00 C ATOM 256 C ALA A 17 24.308 0.059 -7.739 1.00 0.00 C ATOM 257 O ALA A 17 25.386 0.035 -8.302 1.00 0.00 O ATOM 258 CB ALA A 17 24.273 1.415 -5.639 1.00 0.00 C ATOM 0 H ALA A 17 21.850 1.025 -6.237 1.00 0.00 H new ATOM 0 HA ALA A 17 24.148 2.204 -7.639 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.363 1.422 -5.625 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.898 2.327 -5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.909 0.550 -5.085 1.00 0.00 H new ATOM 264 N ASN A 18 23.555 -1.005 -7.673 1.00 0.00 N ATOM 265 CA ASN A 18 24.016 -2.283 -8.296 1.00 0.00 C ATOM 266 C ASN A 18 23.626 -2.295 -9.776 1.00 0.00 C ATOM 267 O ASN A 18 23.704 -3.308 -10.441 1.00 0.00 O ATOM 268 CB ASN A 18 23.361 -3.475 -7.588 1.00 0.00 C ATOM 269 CG ASN A 18 23.052 -3.107 -6.136 1.00 0.00 C ATOM 270 OD1 ASN A 18 23.616 -2.058 -5.603 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 22.292 -3.786 -5.475 1.00 0.00 N flip ATOM 0 H ASN A 18 22.644 -1.047 -7.217 1.00 0.00 H new ATOM 0 HA ASN A 18 25.099 -2.359 -8.199 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.444 -3.758 -8.105 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.025 -4.339 -7.621 1.00 0.00 H new ATOM 0 HD21 ASN A 18 21.850 -4.607 -5.889 1.00 0.00 H new ATOM 0 HD22 ASN A 18 22.096 -3.536 -4.506 1.00 0.00 H new ATOM 278 N TYR A 19 23.205 -1.173 -10.295 1.00 0.00 N ATOM 279 CA TYR A 19 22.811 -1.115 -11.729 1.00 0.00 C ATOM 280 C TYR A 19 24.030 -0.739 -12.576 1.00 0.00 C ATOM 281 O TYR A 19 24.134 -1.124 -13.724 1.00 0.00 O ATOM 282 CB TYR A 19 21.709 -0.065 -11.905 1.00 0.00 C ATOM 283 CG TYR A 19 21.772 0.514 -13.297 1.00 0.00 C ATOM 284 CD1 TYR A 19 22.802 1.398 -13.642 1.00 0.00 C ATOM 285 CD2 TYR A 19 20.801 0.168 -14.241 1.00 0.00 C ATOM 286 CE1 TYR A 19 22.860 1.935 -14.933 1.00 0.00 C ATOM 287 CE2 TYR A 19 20.857 0.704 -15.533 1.00 0.00 C ATOM 288 CZ TYR A 19 21.888 1.588 -15.879 1.00 0.00 C ATOM 289 OH TYR A 19 21.944 2.116 -17.152 1.00 0.00 O ATOM 0 H TYR A 19 23.117 -0.294 -9.786 1.00 0.00 H new ATOM 0 HA TYR A 19 22.439 -2.087 -12.051 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.732 -0.517 -11.733 1.00 0.00 H new ATOM 0 HB3 TYR A 19 21.828 0.727 -11.166 1.00 0.00 H new ATOM 0 HD1 TYR A 19 23.551 1.665 -12.912 1.00 0.00 H new ATOM 0 HD2 TYR A 19 20.007 -0.513 -13.973 1.00 0.00 H new ATOM 0 HE1 TYR A 19 23.654 2.617 -15.199 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.107 0.437 -16.262 1.00 0.00 H new ATOM 0 HH TYR A 19 21.195 1.771 -17.682 1.00 0.00 H new