USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 119 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 5 SER OG : rot 32:sc= 0.174 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.185 X(o=0.19,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -163:sc= -0.79 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.349 K(o=-0.35,f=-1.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 12.295 2.796 -2.994 1.00 51.14 N ATOM 53 CA SER A 5 13.376 3.608 -3.540 1.00 32.31 C ATOM 54 C SER A 5 13.265 5.053 -3.061 1.00 4.00 C ATOM 55 O SER A 5 14.271 5.705 -2.781 1.00 12.40 O ATOM 56 CB SER A 5 13.355 3.563 -5.069 1.00 43.22 C ATOM 57 OG SER A 5 13.270 2.229 -5.538 1.00 74.42 O ATOM 0 HA SER A 5 14.321 3.197 -3.185 1.00 32.31 H new ATOM 0 HB2 SER A 5 12.507 4.138 -5.441 1.00 43.22 H new ATOM 0 HB3 SER A 5 14.256 4.034 -5.462 1.00 43.22 H new ATOM 0 HG SER A 5 12.756 1.690 -4.901 1.00 74.42 H new ATOM 63 N PHE A 6 12.034 5.546 -2.970 1.00 21.44 N ATOM 64 CA PHE A 6 11.790 6.913 -2.526 1.00 21.02 C ATOM 65 C PHE A 6 12.027 7.049 -1.024 1.00 54.33 C ATOM 66 O PHE A 6 12.352 8.128 -0.532 1.00 50.11 O ATOM 67 CB PHE A 6 10.359 7.335 -2.868 1.00 55.11 C ATOM 68 CG PHE A 6 10.249 8.760 -3.330 1.00 34.30 C ATOM 69 CD1 PHE A 6 10.384 9.080 -4.671 1.00 53.22 C ATOM 70 CD2 PHE A 6 10.010 9.780 -2.423 1.00 71.13 C ATOM 71 CE1 PHE A 6 10.282 10.390 -5.100 1.00 2.21 C ATOM 72 CE2 PHE A 6 9.907 11.092 -2.846 1.00 20.43 C ATOM 73 CZ PHE A 6 10.044 11.397 -4.186 1.00 64.52 C ATOM 0 H PHE A 6 11.191 5.019 -3.198 1.00 21.44 H new ATOM 0 HA PHE A 6 12.489 7.567 -3.047 1.00 21.02 H new ATOM 0 HB2 PHE A 6 9.971 6.678 -3.646 1.00 55.11 H new ATOM 0 HB3 PHE A 6 9.728 7.196 -1.990 1.00 55.11 H new ATOM 0 HD1 PHE A 6 10.571 8.296 -5.390 1.00 53.22 H new ATOM 0 HD2 PHE A 6 9.903 9.547 -1.374 1.00 71.13 H new ATOM 0 HE1 PHE A 6 10.388 10.625 -6.149 1.00 2.21 H new ATOM 0 HE2 PHE A 6 9.720 11.878 -2.129 1.00 20.43 H new ATOM 0 HZ PHE A 6 9.965 12.422 -4.518 1.00 64.52 H new ATOM 83 N GLU A 7 11.861 5.944 -0.303 1.00 2.45 N ATOM 84 CA GLU A 7 12.055 5.940 1.142 1.00 2.34 C ATOM 85 C GLU A 7 13.531 5.774 1.492 1.00 23.12 C ATOM 86 O GLU A 7 13.978 6.197 2.557 1.00 25.12 O ATOM 87 CB GLU A 7 11.238 4.818 1.785 1.00 52.24 C ATOM 88 CG GLU A 7 10.142 5.318 2.712 1.00 54.23 C ATOM 89 CD GLU A 7 10.439 5.037 4.172 1.00 23.11 C ATOM 90 OE1 GLU A 7 11.152 5.847 4.799 1.00 13.12 O1- ATOM 91 OE2 GLU A 7 9.957 4.006 4.687 1.00 12.41 O ATOM 0 H GLU A 7 11.593 5.042 -0.696 1.00 2.45 H new ATOM 0 HA GLU A 7 11.712 6.899 1.532 1.00 2.34 H new ATOM 0 HB2 GLU A 7 10.789 4.211 0.999 1.00 52.24 H new ATOM 0 HB3 GLU A 7 11.909 4.167 2.346 1.00 52.24 H new ATOM 0 HG2 GLU A 7 10.014 6.391 2.571 1.00 54.23 H new ATOM 0 HG3 GLU A 7 9.198 4.846 2.440 1.00 54.23 H new ATOM 98 N GLU A 8 14.282 5.154 0.586 1.00 52.21 N ATOM 99 CA GLU A 8 15.707 4.930 0.800 1.00 2.14 C ATOM 100 C GLU A 8 16.506 6.197 0.506 1.00 41.12 C ATOM 101 O GLU A 8 17.525 6.430 1.154 1.00 14.14 O ATOM 102 CB GLU A 8 16.204 3.784 -0.082 1.00 33.22 C ATOM 103 CG GLU A 8 17.573 3.258 0.316 1.00 32.21 C ATOM 104 CD GLU A 8 18.474 3.012 -0.879 1.00 34.50 C ATOM 105 OE1 GLU A 8 17.961 2.572 -1.928 1.00 63.23 O1- ATOM 106 OE2 GLU A 8 19.692 3.260 -0.763 1.00 64.13 O ATOM 0 H GLU A 8 13.927 4.799 -0.302 1.00 52.21 H new ATOM 0 HA GLU A 8 15.854 4.663 1.846 1.00 2.14 H new ATOM 0 HB2 GLU A 8 15.484 2.967 -0.041 1.00 33.22 H new ATOM 0 HB3 GLU A 8 16.242 4.124 -1.117 1.00 33.22 H new ATOM 0 HG2 GLU A 8 18.052 3.972 0.986 1.00 32.21 H new ATOM 0 HG3 GLU A 8 17.453 2.329 0.873 1.00 32.21 H new ATOM 133 N TYR A 10 15.232 9.013 0.792 1.00 4.51 N ATOM 134 CA TYR A 10 14.678 9.796 1.891 1.00 72.41 C ATOM 135 C TYR A 10 15.440 9.533 3.186 1.00 3.43 C ATOM 136 O TYR A 10 15.272 10.247 4.174 1.00 44.45 O ATOM 137 CB TYR A 10 13.196 9.466 2.083 1.00 25.42 C ATOM 138 CG TYR A 10 12.541 10.251 3.196 1.00 11.52 C ATOM 139 CD1 TYR A 10 12.058 11.535 2.977 1.00 72.52 C ATOM 140 CD2 TYR A 10 12.405 9.709 4.468 1.00 12.12 C ATOM 141 CE1 TYR A 10 11.459 12.257 3.992 1.00 51.21 C ATOM 142 CE2 TYR A 10 11.806 10.422 5.489 1.00 61.43 C ATOM 143 CZ TYR A 10 11.335 11.696 5.245 1.00 74.31 C ATOM 144 OH TYR A 10 10.739 12.410 6.260 1.00 73.44 O ATOM 0 HA TYR A 10 14.780 10.852 1.639 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.665 9.661 1.151 1.00 25.42 H new ATOM 0 HB3 TYR A 10 13.093 8.401 2.292 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.152 11.977 1.996 1.00 72.52 H new ATOM 0 HD2 TYR A 10 12.774 8.713 4.662 1.00 12.12 H new ATOM 0 HE1 TYR A 10 11.090 13.255 3.805 1.00 51.21 H new ATOM 0 HE2 TYR A 10 11.707 9.985 6.472 1.00 61.43 H new ATOM 0 HH TYR A 10 10.730 11.870 7.078 1.00 73.44 H new ATOM 154 N ARG A 11 16.281 8.503 3.171 1.00 51.35 N ATOM 155 CA ARG A 11 17.070 8.144 4.343 1.00 63.33 C ATOM 156 C ARG A 11 18.559 8.131 4.013 1.00 1.32 C ATOM 157 O ARG A 11 19.394 7.853 4.873 1.00 44.11 O ATOM 158 CB ARG A 11 16.642 6.775 4.873 1.00 53.45 C ATOM 159 CG ARG A 11 15.721 6.849 6.080 1.00 52.13 C ATOM 160 CD ARG A 11 16.454 6.484 7.362 1.00 63.34 C ATOM 161 NE ARG A 11 16.131 7.397 8.455 1.00 41.52 N ATOM 162 CZ ARG A 11 16.656 7.302 9.672 1.00 31.41 C ATOM 163 NH1 ARG A 11 17.524 6.339 9.949 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 16.312 8.171 10.614 1.00 54.13 N ATOM 0 H ARG A 11 16.433 7.903 2.360 1.00 51.35 H new ATOM 0 HA ARG A 11 16.893 8.895 5.113 1.00 63.33 H new ATOM 0 HB2 ARG A 11 16.139 6.227 4.076 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.531 6.204 5.140 1.00 53.45 H new ATOM 0 HG2 ARG A 11 15.313 7.856 6.167 1.00 52.13 H new ATOM 0 HG3 ARG A 11 14.877 6.174 5.937 1.00 52.13 H new ATOM 0 HD2 ARG A 11 16.194 5.466 7.651 1.00 63.34 H new ATOM 0 HD3 ARG A 11 17.529 6.500 7.182 1.00 63.34 H new ATOM 0 HE ARG A 11 15.466 8.149 8.274 1.00 41.52 H new ATOM 0 HH11 ARG A 11 17.790 5.669 9.227 1.00 41.22 H new ATOM 0 HH12 ARG A 11 17.926 6.268 10.884 1.00 41.22 H new ATOM 0 HH21 ARG A 11 15.644 8.913 10.404 1.00 54.13 H new ATOM 0 HH22 ARG A 11 16.716 8.097 11.548 1.00 54.13 H new ATOM 178 N ASN A 12 18.885 8.433 2.760 1.00 71.41 N ATOM 179 CA ASN A 12 20.274 8.454 2.315 1.00 4.45 C ATOM 180 C ASN A 12 20.520 9.617 1.358 1.00 12.30 C ATOM 181 O ASN A 12 21.421 9.530 0.524 1.00 31.22 O ATOM 182 CB ASN A 12 20.633 7.133 1.633 1.00 53.30 C ATOM 183 CG ASN A 12 22.014 6.639 2.021 1.00 24.40 C ATOM 184 OD1 ASN A 12 22.154 5.757 2.869 1.00 23.44 O ATOM 185 ND2 ASN A 12 23.041 7.207 1.401 1.00 15.33 N ATOM 0 H ASN A 12 18.206 8.666 2.035 1.00 71.41 H new ATOM 0 HA ASN A 12 20.909 8.586 3.191 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.893 6.378 1.897 1.00 53.30 H new ATOM 0 HB3 ASN A 12 20.586 7.261 0.552 1.00 53.30 H new ATOM 0 HD21 ASN A 12 23.994 6.916 1.621 1.00 15.33 H new ATOM 0 HD22 ASN A 12 22.878 7.934 0.705 1.00 15.33 H new ATOM 212 N TYR A 14 18.058 12.756 1.758 1.00 55.20 N ATOM 213 CA TYR A 14 17.256 13.695 2.533 1.00 60.40 C ATOM 214 C TYR A 14 17.731 13.752 3.981 1.00 64.30 C ATOM 215 O TYR A 14 17.450 14.710 4.703 1.00 13.10 O ATOM 216 CB TYR A 14 15.779 13.299 2.484 1.00 14.01 C ATOM 217 CG TYR A 14 14.846 14.468 2.265 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.897 15.213 1.093 1.00 52.21 C ATOM 219 CD2 TYR A 14 13.913 14.828 3.229 1.00 61.33 C ATOM 220 CE1 TYR A 14 14.046 16.282 0.888 1.00 54.41 C ATOM 221 CE2 TYR A 14 13.058 15.895 3.033 1.00 74.34 C ATOM 222 CZ TYR A 14 13.128 16.619 1.861 1.00 25.14 C ATOM 223 OH TYR A 14 12.279 17.683 1.662 1.00 44.30 O ATOM 0 HA TYR A 14 17.375 14.685 2.092 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.632 12.573 1.684 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.513 12.803 3.417 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.614 14.952 0.329 1.00 52.21 H new ATOM 0 HD2 TYR A 14 13.855 14.264 4.148 1.00 61.33 H new ATOM 0 HE1 TYR A 14 14.099 16.850 -0.029 1.00 54.41 H new ATOM 0 HE2 TYR A 14 12.339 16.161 3.793 1.00 74.34 H new ATOM 0 HH TYR A 14 11.695 17.786 2.442 1.00 44.30 H new ATOM 233 N THR A 15 18.455 12.719 4.401 1.00 1.21 N ATOM 234 CA THR A 15 18.969 12.649 5.763 1.00 54.32 C ATOM 235 C THR A 15 20.373 13.237 5.851 1.00 44.11 C ATOM 236 O THR A 15 20.818 13.646 6.922 1.00 53.11 O ATOM 237 CB THR A 15 19.000 11.197 6.278 1.00 53.12 C ATOM 238 OG1 THR A 15 17.673 10.661 6.311 1.00 35.51 O ATOM 239 CG2 THR A 15 19.616 11.129 7.667 1.00 72.31 C ATOM 0 H THR A 15 18.699 11.919 3.817 1.00 1.21 H new ATOM 0 HA THR A 15 18.293 13.234 6.387 1.00 54.32 H new ATOM 0 HB THR A 15 19.613 10.606 5.598 1.00 53.12 H new ATOM 0 HG1 THR A 15 17.657 9.861 6.877 1.00 35.51 H new ATOM 0 HG21 THR A 15 19.627 10.094 8.010 1.00 72.31 H new ATOM 0 HG22 THR A 15 20.636 11.511 7.632 1.00 72.31 H new ATOM 0 HG23 THR A 15 19.026 11.733 8.356 1.00 72.31 H new ATOM 247 N MET A 16 21.065 13.277 4.717 1.00 71.45 N ATOM 248 CA MET A 16 22.418 13.818 4.666 1.00 44.15 C ATOM 249 C MET A 16 22.393 15.331 4.477 1.00 22.24 C ATOM 250 O MET A 16 23.333 16.030 4.854 1.00 32.53 O ATOM 251 CB MET A 16 23.210 13.163 3.533 1.00 44.42 C ATOM 252 CG MET A 16 24.717 13.274 3.701 1.00 75.13 C ATOM 253 SD MET A 16 25.609 11.957 2.852 1.00 30.21 S ATOM 254 CE MET A 16 26.756 12.910 1.861 1.00 45.23 C ATOM 0 H MET A 16 20.711 12.941 3.821 1.00 71.45 H new ATOM 0 HA MET A 16 22.906 13.597 5.615 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.936 12.110 3.471 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.923 13.623 2.587 1.00 44.42 H new ATOM 0 HG2 MET A 16 25.051 14.239 3.319 1.00 75.13 H new ATOM 0 HG3 MET A 16 24.963 13.249 4.763 1.00 75.13 H new ATOM 0 HE1 MET A 16 27.380 12.234 1.276 1.00 45.23 H new ATOM 0 HE2 MET A 16 26.200 13.564 1.189 1.00 45.23 H new ATOM 0 HE3 MET A 16 27.387 13.513 2.514 1.00 45.23 H new ATOM 264 N VAL A 17 21.310 15.831 3.889 1.00 10.14 N ATOM 265 CA VAL A 17 21.162 17.261 3.650 1.00 20.15 C ATOM 266 C VAL A 17 20.749 17.991 4.923 1.00 65.23 C ATOM 267 O VAL A 17 21.219 19.096 5.199 1.00 73.41 O ATOM 268 CB VAL A 17 20.120 17.542 2.550 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.909 19.039 2.384 1.00 21.33 C ATOM 270 CG2 VAL A 17 20.550 16.906 1.236 1.00 4.15 C ATOM 0 H VAL A 17 20.523 15.266 3.570 1.00 10.14 H new ATOM 0 HA VAL A 17 22.134 17.629 3.322 1.00 20.15 H new ATOM 0 HB VAL A 17 19.171 17.097 2.850 1.00 64.22 H new ATOM 0 HG11 VAL A 17 19.170 19.218 1.603 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.554 19.463 3.323 1.00 21.33 H new ATOM 0 HG13 VAL A 17 20.852 19.511 2.106 1.00 21.33 H new ATOM 0 HG21 VAL A 17 19.803 17.114 0.470 1.00 4.15 H new ATOM 0 HG22 VAL A 17 21.510 17.320 0.929 1.00 4.15 H new ATOM 0 HG23 VAL A 17 20.645 15.828 1.367 1.00 4.15 H new ATOM 280 N LEU A 18 19.868 17.368 5.697 1.00 4.52 N ATOM 281 CA LEU A 18 19.391 17.957 6.943 1.00 41.03 C ATOM 282 C LEU A 18 20.462 17.880 8.027 1.00 50.02 C ATOM 283 O LEU A 18 20.529 18.735 8.910 1.00 24.12 O ATOM 284 CB LEU A 18 18.121 17.247 7.413 1.00 31.12 C ATOM 285 CG LEU A 18 18.328 15.962 8.216 1.00 73.10 C ATOM 286 CD1 LEU A 18 18.422 16.271 9.703 1.00 11.04 C ATOM 287 CD2 LEU A 18 17.202 14.975 7.944 1.00 32.11 C ATOM 0 H LEU A 18 19.469 16.454 5.483 1.00 4.52 H new ATOM 0 HA LEU A 18 19.164 19.007 6.756 1.00 41.03 H new ATOM 0 HB2 LEU A 18 17.544 17.943 8.022 1.00 31.12 H new ATOM 0 HB3 LEU A 18 17.516 17.011 6.538 1.00 31.12 H new ATOM 0 HG LEU A 18 19.267 15.507 7.900 1.00 73.10 H new ATOM 0 HD11 LEU A 18 18.569 15.345 10.258 1.00 11.04 H new ATOM 0 HD12 LEU A 18 19.264 16.940 9.883 1.00 11.04 H new ATOM 0 HD13 LEU A 18 17.501 16.750 10.034 1.00 11.04 H new ATOM 0 HD21 LEU A 18 17.366 14.067 8.524 1.00 32.11 H new ATOM 0 HD22 LEU A 18 16.250 15.421 8.231 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.182 14.729 6.882 1.00 32.11 H new ATOM 299 N HIS A 19 21.299 16.850 7.951 1.00 44.42 N ATOM 300 CA HIS A 19 22.369 16.663 8.925 1.00 25.20 C ATOM 301 C HIS A 19 23.475 17.694 8.721 1.00 24.21 C ATOM 302 O HIS A 19 23.849 18.410 9.650 1.00 35.45 O ATOM 303 CB HIS A 19 22.945 15.251 8.815 1.00 24.15 C ATOM 304 CG HIS A 19 24.268 15.089 9.499 1.00 62.05 C ATOM 305 ND1 HIS A 19 25.464 15.463 8.924 1.00 40.34 N ATOM 306 CD2 HIS A 19 24.578 14.590 10.718 1.00 65.14 C ATOM 307 CE1 HIS A 19 26.453 15.200 9.759 1.00 32.12 C ATOM 308 NE2 HIS A 19 25.942 14.671 10.856 1.00 33.43 N ATOM 0 H HIS A 19 21.257 16.133 7.226 1.00 44.42 H new ATOM 0 HA HIS A 19 21.949 16.799 9.921 1.00 25.20 H new ATOM 0 HB2 HIS A 19 22.235 14.543 9.243 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.056 14.994 7.762 1.00 24.15 H new ATOM 0 HD2 HIS A 19 23.882 14.201 11.447 1.00 65.14 H new ATOM 0 HE1 HIS A 19 27.501 15.386 9.576 1.00 32.12 H new ATOM 0 HE2 HIS A 19 26.474 14.371 11.673 1.00 33.43 H new ATOM 316 N LYS A 20 23.996 17.763 7.501 1.00 42.41 N ATOM 317 CA LYS A 20 25.059 18.706 7.174 1.00 10.32 C ATOM 318 C LYS A 20 24.535 20.138 7.175 1.00 42.20 C ATOM 319 O LYS A 20 23.402 20.395 7.582 1.00 11.34 O ATOM 320 CB LYS A 20 25.662 18.372 5.808 1.00 1.54 C ATOM 321 CG LYS A 20 26.601 19.444 5.280 1.00 31.54 C ATOM 322 CD LYS A 20 26.018 20.146 4.064 1.00 5.02 C ATOM 323 CE LYS A 20 25.328 21.446 4.449 1.00 70.12 C ATOM 324 NZ LYS A 20 25.403 22.457 3.359 1.00 44.12 N1+ ATOM 0 H LYS A 20 23.699 17.176 6.721 1.00 42.41 H new ATOM 0 HA LYS A 20 25.834 18.621 7.936 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.204 17.429 5.880 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.855 18.222 5.091 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.798 20.175 6.064 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.558 18.993 5.017 1.00 31.54 H new ATOM 0 HD2 LYS A 20 26.812 20.353 3.346 1.00 5.02 H new ATOM 0 HD3 LYS A 20 25.305 19.487 3.569 1.00 5.02 H new ATOM 0 HE2 LYS A 20 24.283 21.246 4.688 1.00 70.12 H new ATOM 0 HE3 LYS A 20 25.789 21.849 5.351 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 24.922 23.328 3.660 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 26.400 22.667 3.148 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 24.940 22.083 2.506 1.00 44.12 H new