USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 122 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 7 SER OG : rot -11:sc= 0.476 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 102:sc= 1.23 USER MOD Single : A 15 THR OG1 : rot 84:sc= 1.22 USER MOD Single : A 18 THR OG1 : rot 100:sc= 1.9 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -0.933 7.134 -7.579 1.00 1.31 N ATOM 79 CA SER A 7 -0.687 8.443 -8.173 1.00 2.23 C ATOM 80 C SER A 7 0.806 8.666 -8.396 1.00 52.25 C ATOM 81 O SER A 7 1.260 8.930 -9.510 1.00 61.30 O ATOM 82 CB SER A 7 -1.250 9.547 -7.276 1.00 53.53 C ATOM 83 OG SER A 7 -1.758 9.013 -6.066 1.00 61.42 O ATOM 0 HA SER A 7 -1.191 8.477 -9.139 1.00 2.23 H new ATOM 0 HB2 SER A 7 -0.469 10.275 -7.056 1.00 53.53 H new ATOM 0 HB3 SER A 7 -2.042 10.079 -7.803 1.00 53.53 H new ATOM 0 HG SER A 7 -1.798 8.036 -6.131 1.00 61.42 H new ATOM 89 N PRO A 8 1.588 8.559 -7.312 1.00 63.44 N ATOM 90 CA PRO A 8 3.042 8.744 -7.364 1.00 15.15 C ATOM 91 C PRO A 8 3.745 7.612 -8.104 1.00 73.13 C ATOM 92 O PRO A 8 4.955 7.655 -8.318 1.00 64.25 O ATOM 93 CB PRO A 8 3.450 8.753 -5.888 1.00 61.24 C ATOM 94 CG PRO A 8 2.385 7.975 -5.196 1.00 12.24 C ATOM 95 CD PRO A 8 1.115 8.247 -5.953 1.00 73.14 C ATOM 0 HA PRO A 8 3.319 9.650 -7.903 1.00 15.15 H new ATOM 0 HB2 PRO A 8 4.430 8.297 -5.745 1.00 61.24 H new ATOM 0 HB3 PRO A 8 3.512 9.770 -5.501 1.00 61.24 H new ATOM 0 HG2 PRO A 8 2.618 6.910 -5.195 1.00 12.24 H new ATOM 0 HG3 PRO A 8 2.292 8.282 -4.154 1.00 12.24 H new ATOM 0 HD2 PRO A 8 0.451 7.383 -5.947 1.00 73.14 H new ATOM 0 HD3 PRO A 8 0.559 9.079 -5.520 1.00 73.14 H new ATOM 103 N GLY A 9 2.977 6.599 -8.494 1.00 72.31 N ATOM 104 CA GLY A 9 3.544 5.469 -9.207 1.00 42.43 C ATOM 105 C GLY A 9 3.093 5.411 -10.653 1.00 45.03 C ATOM 106 O GLY A 9 3.795 4.870 -11.509 1.00 45.41 O ATOM 0 H GLY A 9 1.972 6.541 -8.329 1.00 72.31 H new ATOM 0 HA2 GLY A 9 4.632 5.529 -9.171 1.00 42.43 H new ATOM 0 HA3 GLY A 9 3.259 4.545 -8.703 1.00 42.43 H new ATOM 110 N LEU A 10 1.919 5.967 -10.928 1.00 34.01 N ATOM 111 CA LEU A 10 1.373 5.975 -12.281 1.00 64.30 C ATOM 112 C LEU A 10 2.048 7.044 -13.134 1.00 3.21 C ATOM 113 O LEU A 10 2.348 6.819 -14.306 1.00 45.33 O ATOM 114 CB LEU A 10 -0.137 6.215 -12.242 1.00 43.11 C ATOM 115 CG LEU A 10 -0.825 6.383 -13.597 1.00 62.03 C ATOM 116 CD1 LEU A 10 -1.930 5.352 -13.766 1.00 62.12 C ATOM 117 CD2 LEU A 10 -1.381 7.792 -13.742 1.00 42.03 C ATOM 0 H LEU A 10 1.326 6.419 -10.232 1.00 34.01 H new ATOM 0 HA LEU A 10 1.568 5.001 -12.731 1.00 64.30 H new ATOM 0 HB2 LEU A 10 -0.604 5.379 -11.721 1.00 43.11 H new ATOM 0 HB3 LEU A 10 -0.327 7.108 -11.647 1.00 43.11 H new ATOM 0 HG LEU A 10 -0.085 6.224 -14.381 1.00 62.03 H new ATOM 0 HD11 LEU A 10 -2.408 5.487 -14.736 1.00 62.12 H new ATOM 0 HD12 LEU A 10 -1.505 4.350 -13.707 1.00 62.12 H new ATOM 0 HD13 LEU A 10 -2.670 5.479 -12.976 1.00 62.12 H new ATOM 0 HD21 LEU A 10 -1.867 7.893 -14.712 1.00 42.03 H new ATOM 0 HD22 LEU A 10 -2.107 7.980 -12.951 1.00 42.03 H new ATOM 0 HD23 LEU A 10 -0.568 8.514 -13.667 1.00 42.03 H new ATOM 129 N SER A 11 2.286 8.207 -12.536 1.00 50.54 N ATOM 130 CA SER A 11 2.924 9.313 -13.242 1.00 23.34 C ATOM 131 C SER A 11 4.435 9.110 -13.316 1.00 34.22 C ATOM 132 O SER A 11 5.114 9.712 -14.148 1.00 23.40 O ATOM 133 CB SER A 11 2.610 10.639 -12.546 1.00 60.32 C ATOM 134 OG SER A 11 2.017 11.559 -13.446 1.00 64.24 O ATOM 0 H SER A 11 2.047 8.408 -11.565 1.00 50.54 H new ATOM 0 HA SER A 11 2.528 9.341 -14.257 1.00 23.34 H new ATOM 0 HB2 SER A 11 1.938 10.462 -11.706 1.00 60.32 H new ATOM 0 HB3 SER A 11 3.526 11.065 -12.137 1.00 60.32 H new ATOM 0 HG SER A 11 1.824 12.398 -12.977 1.00 64.24 H new ATOM 140 N THR A 12 4.955 8.257 -12.439 1.00 33.33 N ATOM 141 CA THR A 12 6.384 7.974 -12.402 1.00 51.15 C ATOM 142 C THR A 12 6.746 6.845 -13.361 1.00 14.21 C ATOM 143 O THR A 12 7.897 6.714 -13.774 1.00 24.02 O ATOM 144 CB THR A 12 6.846 7.595 -10.983 1.00 32.32 C ATOM 145 OG1 THR A 12 6.570 8.667 -10.075 1.00 13.11 O ATOM 146 CG2 THR A 12 8.334 7.278 -10.964 1.00 54.23 C ATOM 0 H THR A 12 4.407 7.750 -11.744 1.00 33.33 H new ATOM 0 HA THR A 12 6.894 8.887 -12.710 1.00 51.15 H new ATOM 0 HB THR A 12 6.298 6.706 -10.672 1.00 32.32 H new ATOM 0 HG1 THR A 12 5.771 8.453 -9.550 1.00 13.11 H new ATOM 0 HG21 THR A 12 8.637 7.013 -9.951 1.00 54.23 H new ATOM 0 HG22 THR A 12 8.536 6.442 -11.633 1.00 54.23 H new ATOM 0 HG23 THR A 12 8.896 8.151 -11.294 1.00 54.23 H new ATOM 154 N ALA A 13 5.754 6.033 -13.712 1.00 22.54 N ATOM 155 CA ALA A 13 5.968 4.916 -14.624 1.00 40.10 C ATOM 156 C ALA A 13 5.680 5.322 -16.065 1.00 43.34 C ATOM 157 O ALA A 13 6.345 4.863 -16.995 1.00 72.23 O ATOM 158 CB ALA A 13 5.099 3.733 -14.223 1.00 50.25 C ATOM 0 H ALA A 13 4.795 6.128 -13.379 1.00 22.54 H new ATOM 0 HA ALA A 13 7.015 4.621 -14.559 1.00 40.10 H new ATOM 0 HB1 ALA A 13 5.269 2.906 -14.913 1.00 50.25 H new ATOM 0 HB2 ALA A 13 5.355 3.420 -13.211 1.00 50.25 H new ATOM 0 HB3 ALA A 13 4.049 4.024 -14.258 1.00 50.25 H new ATOM 164 N LEU A 14 4.686 6.185 -16.245 1.00 3.23 N ATOM 165 CA LEU A 14 4.310 6.653 -17.574 1.00 52.11 C ATOM 166 C LEU A 14 5.304 7.689 -18.089 1.00 23.13 C ATOM 167 O LEU A 14 5.295 8.043 -19.268 1.00 51.12 O ATOM 168 CB LEU A 14 2.902 7.251 -17.546 1.00 60.12 C ATOM 169 CG LEU A 14 1.828 6.474 -18.307 1.00 74.44 C ATOM 170 CD1 LEU A 14 2.158 6.420 -19.791 1.00 31.31 C ATOM 171 CD2 LEU A 14 1.683 5.069 -17.740 1.00 72.01 C ATOM 0 H LEU A 14 4.126 6.575 -15.487 1.00 3.23 H new ATOM 0 HA LEU A 14 4.322 5.798 -18.250 1.00 52.11 H new ATOM 0 HB2 LEU A 14 2.588 7.342 -16.506 1.00 60.12 H new ATOM 0 HB3 LEU A 14 2.949 8.261 -17.954 1.00 60.12 H new ATOM 0 HG LEU A 14 0.877 6.993 -18.186 1.00 74.44 H new ATOM 0 HD11 LEU A 14 1.382 5.863 -20.316 1.00 31.31 H new ATOM 0 HD12 LEU A 14 2.210 7.433 -20.189 1.00 31.31 H new ATOM 0 HD13 LEU A 14 3.119 5.925 -19.932 1.00 31.31 H new ATOM 0 HD21 LEU A 14 0.914 4.531 -18.294 1.00 72.01 H new ATOM 0 HD22 LEU A 14 2.632 4.541 -17.830 1.00 72.01 H new ATOM 0 HD23 LEU A 14 1.399 5.128 -16.689 1.00 72.01 H new ATOM 183 N THR A 15 6.164 8.171 -17.196 1.00 61.24 N ATOM 184 CA THR A 15 7.166 9.165 -17.560 1.00 30.22 C ATOM 185 C THR A 15 8.520 8.513 -17.816 1.00 31.22 C ATOM 186 O THR A 15 9.274 8.946 -18.686 1.00 74.45 O ATOM 187 CB THR A 15 7.323 10.232 -16.461 1.00 14.44 C ATOM 188 OG1 THR A 15 6.077 10.907 -16.252 1.00 0.21 O ATOM 189 CG2 THR A 15 8.396 11.243 -16.837 1.00 32.14 C ATOM 0 H THR A 15 6.186 7.889 -16.216 1.00 61.24 H new ATOM 0 HA THR A 15 6.818 9.644 -18.475 1.00 30.22 H new ATOM 0 HB THR A 15 7.624 9.732 -15.540 1.00 14.44 H new ATOM 0 HG1 THR A 15 5.521 10.385 -15.637 1.00 0.21 H new ATOM 0 HG21 THR A 15 8.489 11.987 -16.045 1.00 32.14 H new ATOM 0 HG22 THR A 15 9.349 10.731 -16.967 1.00 32.14 H new ATOM 0 HG23 THR A 15 8.120 11.737 -17.768 1.00 32.14 H new ATOM 197 N GLY A 16 8.823 7.468 -17.051 1.00 74.12 N ATOM 198 CA GLY A 16 10.086 6.773 -17.212 1.00 22.43 C ATOM 199 C GLY A 16 9.933 5.452 -17.940 1.00 50.21 C ATOM 200 O GLY A 16 10.923 4.802 -18.277 1.00 51.22 O ATOM 0 H GLY A 16 8.216 7.091 -16.323 1.00 74.12 H new ATOM 0 HA2 GLY A 16 10.779 7.409 -17.762 1.00 22.43 H new ATOM 0 HA3 GLY A 16 10.527 6.595 -16.231 1.00 22.43 H new ATOM 204 N PHE A 17 8.689 5.053 -18.183 1.00 31.12 N ATOM 205 CA PHE A 17 8.409 3.800 -18.874 1.00 22.54 C ATOM 206 C PHE A 17 9.532 3.453 -19.847 1.00 22.42 C ATOM 207 O PHE A 17 10.102 2.362 -19.793 1.00 74.14 O ATOM 208 CB PHE A 17 7.079 3.892 -19.624 1.00 41.12 C ATOM 209 CG PHE A 17 7.058 4.963 -20.677 1.00 63.02 C ATOM 210 CD1 PHE A 17 7.251 6.292 -20.336 1.00 51.12 C ATOM 211 CD2 PHE A 17 6.847 4.641 -22.008 1.00 33.40 C ATOM 212 CE1 PHE A 17 7.231 7.279 -21.303 1.00 43.42 C ATOM 213 CE2 PHE A 17 6.827 5.624 -22.979 1.00 74.45 C ATOM 214 CZ PHE A 17 7.020 6.945 -22.627 1.00 22.35 C ATOM 0 H PHE A 17 7.859 5.579 -17.912 1.00 31.12 H new ATOM 0 HA PHE A 17 8.342 3.009 -18.127 1.00 22.54 H new ATOM 0 HB2 PHE A 17 6.867 2.930 -20.091 1.00 41.12 H new ATOM 0 HB3 PHE A 17 6.279 4.082 -18.908 1.00 41.12 H new ATOM 0 HD1 PHE A 17 7.419 6.559 -19.303 1.00 51.12 H new ATOM 0 HD2 PHE A 17 6.696 3.609 -22.290 1.00 33.40 H new ATOM 0 HE1 PHE A 17 7.380 8.312 -21.024 1.00 43.42 H new ATOM 0 HE2 PHE A 17 6.660 5.359 -24.013 1.00 74.45 H new ATOM 0 HZ PHE A 17 7.006 7.715 -23.384 1.00 22.35 H new ATOM 224 N THR A 18 9.846 4.389 -20.737 1.00 60.31 N ATOM 225 CA THR A 18 10.899 4.183 -21.724 1.00 33.13 C ATOM 226 C THR A 18 12.049 5.161 -21.513 1.00 30.34 C ATOM 227 O THR A 18 13.139 4.979 -22.056 1.00 43.32 O ATOM 228 CB THR A 18 10.362 4.341 -23.159 1.00 3.10 C ATOM 229 OG1 THR A 18 9.179 3.553 -23.329 1.00 61.25 O ATOM 230 CG2 THR A 18 11.410 3.919 -24.178 1.00 1.21 C ATOM 0 H THR A 18 9.386 5.298 -20.795 1.00 60.31 H new ATOM 0 HA THR A 18 11.263 3.164 -21.590 1.00 33.13 H new ATOM 0 HB THR A 18 10.124 5.392 -23.321 1.00 3.10 H new ATOM 0 HG1 THR A 18 8.389 4.127 -23.249 1.00 61.25 H new ATOM 0 HG21 THR A 18 11.008 4.039 -25.184 1.00 1.21 H new ATOM 0 HG22 THR A 18 12.298 4.541 -24.065 1.00 1.21 H new ATOM 0 HG23 THR A 18 11.675 2.874 -24.016 1.00 1.21 H new ATOM 238 N LEU A 19 11.800 6.197 -20.720 1.00 1.21 N ATOM 239 CA LEU A 19 12.816 7.205 -20.436 1.00 23.52 C ATOM 240 C LEU A 19 13.752 6.737 -19.325 1.00 75.44 C ATOM 241 O LEU A 19 14.823 7.307 -19.120 1.00 60.02 O ATOM 242 CB LEU A 19 12.156 8.526 -20.039 1.00 32.12 C ATOM 243 CG LEU A 19 11.797 9.469 -21.188 1.00 23.12 C ATOM 244 CD1 LEU A 19 13.030 9.791 -22.019 1.00 33.34 C ATOM 245 CD2 LEU A 19 10.709 8.859 -22.059 1.00 20.50 C ATOM 0 H LEU A 19 10.903 6.361 -20.262 1.00 1.21 H new ATOM 0 HA LEU A 19 13.404 7.358 -21.341 1.00 23.52 H new ATOM 0 HB2 LEU A 19 11.246 8.302 -19.482 1.00 32.12 H new ATOM 0 HB3 LEU A 19 12.825 9.053 -19.358 1.00 32.12 H new ATOM 0 HG LEU A 19 11.416 10.398 -20.764 1.00 23.12 H new ATOM 0 HD11 LEU A 19 12.755 10.463 -22.832 1.00 33.34 H new ATOM 0 HD12 LEU A 19 13.779 10.271 -21.389 1.00 33.34 H new ATOM 0 HD13 LEU A 19 13.441 8.870 -22.433 1.00 33.34 H new ATOM 0 HD21 LEU A 19 10.466 9.544 -22.871 1.00 20.50 H new ATOM 0 HD22 LEU A 19 11.062 7.915 -22.474 1.00 20.50 H new ATOM 0 HD23 LEU A 19 9.818 8.681 -21.457 1.00 20.50 H new ATOM 257 N VAL A 20 13.340 5.693 -18.613 1.00 32.15 N ATOM 258 CA VAL A 20 14.142 5.146 -17.525 1.00 70.50 C ATOM 259 C VAL A 20 15.302 4.315 -18.062 1.00 71.30 C ATOM 260 O VAL A 20 16.468 4.553 -17.746 1.00 13.32 O ATOM 261 CB VAL A 20 13.291 4.272 -16.585 1.00 31.53 C ATOM 262 CG1 VAL A 20 14.178 3.340 -15.773 1.00 71.32 C ATOM 263 CG2 VAL A 20 12.442 5.143 -15.671 1.00 61.32 C ATOM 0 H VAL A 20 12.456 5.209 -18.770 1.00 32.15 H new ATOM 0 HA VAL A 20 14.535 5.994 -16.964 1.00 70.50 H new ATOM 0 HB VAL A 20 12.622 3.661 -17.192 1.00 31.53 H new ATOM 0 HG11 VAL A 20 13.559 2.730 -15.115 1.00 71.32 H new ATOM 0 HG12 VAL A 20 14.738 2.692 -16.447 1.00 71.32 H new ATOM 0 HG13 VAL A 20 14.873 3.929 -15.175 1.00 71.32 H new ATOM 0 HG21 VAL A 20 11.847 4.509 -15.014 1.00 61.32 H new ATOM 0 HG22 VAL A 20 13.091 5.781 -15.071 1.00 61.32 H new ATOM 0 HG23 VAL A 20 11.779 5.764 -16.273 1.00 61.32 H new ATOM 273 N PRO A 21 14.978 3.315 -18.895 1.00 74.30 N ATOM 274 CA PRO A 21 15.979 2.428 -19.495 1.00 51.12 C ATOM 275 C PRO A 21 16.840 3.143 -20.531 1.00 75.13 C ATOM 276 O PRO A 21 17.933 2.687 -20.866 1.00 71.13 O ATOM 277 CB PRO A 21 15.135 1.339 -20.161 1.00 74.21 C ATOM 278 CG PRO A 21 13.822 1.990 -20.433 1.00 65.21 C ATOM 279 CD PRO A 21 13.608 2.973 -19.316 1.00 24.14 C ATOM 0 HA PRO A 21 16.682 2.048 -18.754 1.00 51.12 H new ATOM 0 HB2 PRO A 21 15.600 0.985 -21.081 1.00 74.21 H new ATOM 0 HB3 PRO A 21 15.020 0.473 -19.509 1.00 74.21 H new ATOM 0 HG2 PRO A 21 13.829 2.493 -21.400 1.00 65.21 H new ATOM 0 HG3 PRO A 21 13.020 1.253 -20.463 1.00 65.21 H new ATOM 0 HD2 PRO A 21 13.060 3.853 -19.654 1.00 24.14 H new ATOM 0 HD3 PRO A 21 13.034 2.535 -18.499 1.00 24.14 H new ATOM 287 N VAL A 22 16.339 4.267 -21.036 1.00 25.43 N ATOM 288 CA VAL A 22 17.064 5.046 -22.033 1.00 33.41 C ATOM 289 C VAL A 22 17.722 6.268 -21.403 1.00 63.12 C ATOM 290 O VAL A 22 18.554 6.927 -22.027 1.00 33.24 O ATOM 291 CB VAL A 22 16.132 5.506 -23.170 1.00 3.52 C ATOM 292 CG1 VAL A 22 16.925 6.221 -24.253 1.00 43.04 C ATOM 293 CG2 VAL A 22 15.371 4.323 -23.747 1.00 62.34 C ATOM 0 H VAL A 22 15.435 4.658 -20.771 1.00 25.43 H new ATOM 0 HA VAL A 22 17.835 4.395 -22.446 1.00 33.41 H new ATOM 0 HB VAL A 22 15.407 6.209 -22.760 1.00 3.52 H new ATOM 0 HG11 VAL A 22 16.250 6.539 -25.048 1.00 43.04 H new ATOM 0 HG12 VAL A 22 17.419 7.094 -23.826 1.00 43.04 H new ATOM 0 HG13 VAL A 22 17.674 5.544 -24.662 1.00 43.04 H new ATOM 0 HG21 VAL A 22 14.718 4.667 -24.549 1.00 62.34 H new ATOM 0 HG22 VAL A 22 16.078 3.594 -24.142 1.00 62.34 H new ATOM 0 HG23 VAL A 22 14.771 3.859 -22.964 1.00 62.34 H new ATOM 303 N GLU A 23 17.345 6.564 -20.163 1.00 54.25 N ATOM 304 CA GLU A 23 17.899 7.708 -19.450 1.00 2.34 C ATOM 305 C GLU A 23 19.425 7.677 -19.473 1.00 53.25 C ATOM 306 O GLU A 23 20.076 8.719 -19.547 1.00 43.21 O ATOM 307 CB GLU A 23 17.401 7.725 -18.003 1.00 1.21 C ATOM 308 CG GLU A 23 18.472 8.108 -16.995 1.00 32.10 C ATOM 309 CD GLU A 23 18.963 9.531 -17.178 1.00 25.40 C ATOM 310 OE1 GLU A 23 18.282 10.309 -17.877 1.00 42.11 O ATOM 311 OE2 GLU A 23 20.030 9.865 -16.621 1.00 42.21 O ATOM 0 H GLU A 23 16.659 6.028 -19.632 1.00 54.25 H new ATOM 0 HA GLU A 23 17.563 8.614 -19.954 1.00 2.34 H new ATOM 0 HB2 GLU A 23 16.570 8.426 -17.922 1.00 1.21 H new ATOM 0 HB3 GLU A 23 17.012 6.739 -17.750 1.00 1.21 H new ATOM 0 HG2 GLU A 23 18.075 7.991 -15.987 1.00 32.10 H new ATOM 0 HG3 GLU A 23 19.314 7.422 -17.087 1.00 32.10 H new