USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 28:sc= 0.319 USER MOD Single : A 8 CYS SG : rot -159:sc= 0.288 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 38:sc= 0.0206 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.475 5.524 -5.382 1.00 13.44 N ATOM 38 CA PRO A 4 -0.282 6.621 -4.770 1.00 60.01 C ATOM 39 C PRO A 4 -1.620 6.157 -4.204 1.00 4.13 C ATOM 40 O PRO A 4 -2.096 6.684 -3.198 1.00 42.23 O ATOM 41 CB PRO A 4 -0.502 7.592 -5.933 1.00 5.01 C ATOM 42 CG PRO A 4 -0.438 6.741 -7.154 1.00 40.21 C ATOM 43 CD PRO A 4 0.549 5.649 -6.847 1.00 31.00 C ATOM 0 HA PRO A 4 0.248 7.060 -3.924 1.00 60.01 H new ATOM 0 HB2 PRO A 4 -1.465 8.096 -5.851 1.00 5.01 H new ATOM 0 HB3 PRO A 4 0.263 8.368 -5.951 1.00 5.01 H new ATOM 0 HG2 PRO A 4 -1.417 6.326 -7.392 1.00 40.21 H new ATOM 0 HG3 PRO A 4 -0.120 7.323 -8.019 1.00 40.21 H new ATOM 0 HD2 PRO A 4 0.283 4.716 -7.344 1.00 31.00 H new ATOM 0 HD3 PRO A 4 1.554 5.911 -7.178 1.00 31.00 H new ATOM 51 N VAL A 5 -2.222 5.167 -4.855 1.00 65.02 N ATOM 52 CA VAL A 5 -3.504 4.631 -4.415 1.00 70.23 C ATOM 53 C VAL A 5 -3.429 4.141 -2.974 1.00 34.14 C ATOM 54 O VAL A 5 -2.380 4.216 -2.335 1.00 4.52 O ATOM 55 CB VAL A 5 -3.966 3.471 -5.317 1.00 34.21 C ATOM 56 CG1 VAL A 5 -4.011 3.910 -6.772 1.00 45.44 C ATOM 57 CG2 VAL A 5 -3.055 2.265 -5.143 1.00 1.42 C ATOM 0 H VAL A 5 -1.842 4.720 -5.689 1.00 65.02 H new ATOM 0 HA VAL A 5 -4.227 5.444 -4.482 1.00 70.23 H new ATOM 0 HB VAL A 5 -4.974 3.182 -5.019 1.00 34.21 H new ATOM 0 HG11 VAL A 5 -4.340 3.077 -7.393 1.00 45.44 H new ATOM 0 HG12 VAL A 5 -4.709 4.741 -6.880 1.00 45.44 H new ATOM 0 HG13 VAL A 5 -3.017 4.228 -7.087 1.00 45.44 H new ATOM 0 HG21 VAL A 5 -3.396 1.455 -5.788 1.00 1.42 H new ATOM 0 HG22 VAL A 5 -2.035 2.538 -5.412 1.00 1.42 H new ATOM 0 HG23 VAL A 5 -3.080 1.937 -4.104 1.00 1.42 H new ATOM 67 N TYR A 6 -4.550 3.638 -2.467 1.00 4.11 N ATOM 68 CA TYR A 6 -4.612 3.137 -1.099 1.00 73.11 C ATOM 69 C TYR A 6 -3.508 2.116 -0.842 1.00 33.21 C ATOM 70 O TYR A 6 -3.230 1.258 -1.681 1.00 53.42 O ATOM 71 CB TYR A 6 -5.979 2.506 -0.827 1.00 0.32 C ATOM 72 CG TYR A 6 -7.142 3.384 -1.231 1.00 70.21 C ATOM 73 CD1 TYR A 6 -7.585 4.408 -0.403 1.00 54.13 C ATOM 74 CD2 TYR A 6 -7.798 3.188 -2.440 1.00 52.30 C ATOM 75 CE1 TYR A 6 -8.648 5.212 -0.768 1.00 71.00 C ATOM 76 CE2 TYR A 6 -8.861 3.988 -2.814 1.00 3.24 C ATOM 77 CZ TYR A 6 -9.282 4.998 -1.974 1.00 50.53 C ATOM 78 OH TYR A 6 -10.341 5.797 -2.342 1.00 60.51 O ATOM 0 H TYR A 6 -5.427 3.567 -2.983 1.00 4.11 H new ATOM 0 HA TYR A 6 -4.467 3.980 -0.423 1.00 73.11 H new ATOM 0 HB2 TYR A 6 -6.046 1.559 -1.363 1.00 0.32 H new ATOM 0 HB3 TYR A 6 -6.059 2.277 0.236 1.00 0.32 H new ATOM 0 HD1 TYR A 6 -7.090 4.578 0.542 1.00 54.13 H new ATOM 0 HD2 TYR A 6 -7.472 2.397 -3.099 1.00 52.30 H new ATOM 0 HE1 TYR A 6 -8.980 6.003 -0.113 1.00 71.00 H new ATOM 0 HE2 TYR A 6 -9.359 3.823 -3.758 1.00 3.24 H new ATOM 0 HH TYR A 6 -10.674 5.515 -3.220 1.00 60.51 H new ATOM 88 N THR A 7 -2.881 2.214 0.326 1.00 31.52 N ATOM 89 CA THR A 7 -1.807 1.300 0.696 1.00 51.31 C ATOM 90 C THR A 7 -2.360 0.033 1.339 1.00 44.42 C ATOM 91 O THR A 7 -3.146 0.097 2.284 1.00 33.21 O ATOM 92 CB THR A 7 -0.814 1.965 1.668 1.00 34.13 C ATOM 93 OG1 THR A 7 -1.464 2.251 2.912 1.00 62.10 O ATOM 94 CG2 THR A 7 -0.254 3.249 1.076 1.00 51.12 C ATOM 0 H THR A 7 -3.098 2.917 1.032 1.00 31.52 H new ATOM 0 HA THR A 7 -1.284 1.038 -0.224 1.00 51.31 H new ATOM 0 HB THR A 7 0.011 1.273 1.839 1.00 34.13 H new ATOM 0 HG1 THR A 7 -2.191 1.610 3.056 1.00 62.10 H new ATOM 0 HG21 THR A 7 0.445 3.700 1.781 1.00 51.12 H new ATOM 0 HG22 THR A 7 0.265 3.024 0.144 1.00 51.12 H new ATOM 0 HG23 THR A 7 -1.070 3.944 0.878 1.00 51.12 H new ATOM 102 N CYS A 8 -1.943 -1.117 0.821 1.00 21.32 N ATOM 103 CA CYS A 8 -2.396 -2.400 1.345 1.00 63.42 C ATOM 104 C CYS A 8 -1.270 -3.111 2.091 1.00 33.02 C ATOM 105 O CYS A 8 -0.102 -2.740 1.974 1.00 54.42 O ATOM 106 CB CYS A 8 -2.908 -3.287 0.208 1.00 44.23 C ATOM 107 SG CYS A 8 -4.217 -4.451 0.705 1.00 75.33 S ATOM 0 H CYS A 8 -1.292 -1.187 0.039 1.00 21.32 H new ATOM 0 HA CYS A 8 -3.210 -2.211 2.045 1.00 63.42 H new ATOM 0 HB2 CYS A 8 -3.287 -2.651 -0.592 1.00 44.23 H new ATOM 0 HB3 CYS A 8 -2.071 -3.852 -0.203 1.00 44.23 H new ATOM 0 HG CYS A 8 -4.273 -5.431 -0.147 1.00 75.33 H new ATOM 112 N ARG A 9 -1.631 -4.135 2.858 1.00 4.33 N ATOM 113 CA ARG A 9 -0.652 -4.897 3.625 1.00 51.15 C ATOM 114 C ARG A 9 0.490 -5.369 2.730 1.00 24.11 C ATOM 115 O ARG A 9 0.371 -5.425 1.506 1.00 32.10 O ATOM 116 CB ARG A 9 -1.321 -6.099 4.293 1.00 21.23 C ATOM 117 CG ARG A 9 -1.906 -5.788 5.661 1.00 55.31 C ATOM 118 CD ARG A 9 -2.069 -7.047 6.498 1.00 65.25 C ATOM 119 NE ARG A 9 -3.156 -6.926 7.464 1.00 13.25 N ATOM 120 CZ ARG A 9 -3.722 -7.965 8.068 1.00 10.24 C ATOM 121 NH1 ARG A 9 -3.305 -9.196 7.807 1.00 42.22 N ATOM 122 NH2 ARG A 9 -4.707 -7.774 8.937 1.00 51.53 N ATOM 0 H ARG A 9 -2.593 -4.456 2.965 1.00 4.33 H new ATOM 0 HA ARG A 9 -0.241 -4.244 4.395 1.00 51.15 H new ATOM 0 HB2 ARG A 9 -2.114 -6.470 3.644 1.00 21.23 H new ATOM 0 HB3 ARG A 9 -0.590 -6.901 4.394 1.00 21.23 H new ATOM 0 HG2 ARG A 9 -1.258 -5.084 6.183 1.00 55.31 H new ATOM 0 HG3 ARG A 9 -2.874 -5.302 5.542 1.00 55.31 H new ATOM 0 HD2 ARG A 9 -2.260 -7.896 5.842 1.00 65.25 H new ATOM 0 HD3 ARG A 9 -1.138 -7.255 7.025 1.00 65.25 H new ATOM 0 HE ARG A 9 -3.500 -5.992 7.688 1.00 13.25 H new ATOM 0 HH11 ARG A 9 -2.548 -9.347 7.141 1.00 42.22 H new ATOM 0 HH12 ARG A 9 -3.742 -9.992 8.272 1.00 42.22 H new ATOM 0 HH21 ARG A 9 -5.030 -6.828 9.142 1.00 51.53 H new ATOM 0 HH22 ARG A 9 -5.141 -8.573 9.400 1.00 51.53 H new ATOM 136 N PRO A 10 1.626 -5.717 3.354 1.00 12.20 N ATOM 137 CA PRO A 10 2.812 -6.190 2.634 1.00 33.20 C ATOM 138 C PRO A 10 2.607 -7.574 2.026 1.00 11.50 C ATOM 139 O PRO A 10 2.907 -7.798 0.854 1.00 13.12 O ATOM 140 CB PRO A 10 3.890 -6.237 3.719 1.00 22.42 C ATOM 141 CG PRO A 10 3.138 -6.410 4.994 1.00 50.15 C ATOM 142 CD PRO A 10 1.839 -5.675 4.810 1.00 10.04 C ATOM 0 HA PRO A 10 3.063 -5.544 1.793 1.00 33.20 H new ATOM 0 HB2 PRO A 10 4.583 -7.062 3.553 1.00 22.42 H new ATOM 0 HB3 PRO A 10 4.481 -5.321 3.729 1.00 22.42 H new ATOM 0 HG2 PRO A 10 2.963 -7.465 5.204 1.00 50.15 H new ATOM 0 HG3 PRO A 10 3.699 -6.006 5.836 1.00 50.15 H new ATOM 0 HD2 PRO A 10 1.024 -6.158 5.349 1.00 10.04 H new ATOM 0 HD3 PRO A 10 1.901 -4.651 5.178 1.00 10.04 H new ATOM 150 N GLY A 11 2.093 -8.499 2.831 1.00 4.11 N ATOM 151 CA GLY A 11 1.857 -9.849 2.354 1.00 41.11 C ATOM 152 C GLY A 11 0.737 -9.916 1.335 1.00 40.22 C ATOM 153 O GLY A 11 0.811 -10.678 0.372 1.00 62.42 O ATOM 0 H GLY A 11 1.836 -8.337 3.805 1.00 4.11 H new ATOM 0 HA2 GLY A 11 2.772 -10.239 1.909 1.00 41.11 H new ATOM 0 HA3 GLY A 11 1.614 -10.493 3.199 1.00 41.11 H new ATOM 157 N GLN A 12 -0.304 -9.117 1.548 1.00 5.11 N ATOM 158 CA GLN A 12 -1.445 -9.091 0.641 1.00 62.11 C ATOM 159 C GLN A 12 -1.224 -8.085 -0.483 1.00 41.44 C ATOM 160 O GLN A 12 -0.604 -7.039 -0.283 1.00 61.54 O ATOM 161 CB GLN A 12 -2.724 -8.746 1.406 1.00 23.40 C ATOM 162 CG GLN A 12 -3.269 -9.901 2.231 1.00 2.24 C ATOM 163 CD GLN A 12 -4.248 -10.761 1.457 1.00 51.51 C ATOM 164 OE1 GLN A 12 -3.858 -11.522 0.571 1.00 11.21 O ATOM 165 NE2 GLN A 12 -5.529 -10.644 1.788 1.00 41.35 N ATOM 0 H GLN A 12 -0.380 -8.479 2.341 1.00 5.11 H new ATOM 0 HA GLN A 12 -1.550 -10.083 0.201 1.00 62.11 H new ATOM 0 HB2 GLN A 12 -2.526 -7.901 2.065 1.00 23.40 H new ATOM 0 HB3 GLN A 12 -3.487 -8.425 0.696 1.00 23.40 H new ATOM 0 HG2 GLN A 12 -2.440 -10.520 2.574 1.00 2.24 H new ATOM 0 HG3 GLN A 12 -3.762 -9.507 3.120 1.00 2.24 H new ATOM 0 HE21 GLN A 12 -5.808 -10.001 2.529 1.00 41.35 H new ATOM 0 HE22 GLN A 12 -6.234 -11.198 1.301 1.00 41.35 H new ATOM 174 N THR A 13 -1.735 -8.406 -1.668 1.00 22.20 N ATOM 175 CA THR A 13 -1.592 -7.531 -2.825 1.00 32.32 C ATOM 176 C THR A 13 -2.416 -6.260 -2.657 1.00 43.53 C ATOM 177 O THR A 13 -3.368 -6.223 -1.878 1.00 12.53 O ATOM 178 CB THR A 13 -2.023 -8.241 -4.122 1.00 62.03 C ATOM 179 OG1 THR A 13 -1.594 -9.607 -4.099 1.00 70.11 O ATOM 180 CG2 THR A 13 -1.439 -7.542 -5.341 1.00 14.21 C ATOM 0 H THR A 13 -2.252 -9.266 -1.851 1.00 22.20 H new ATOM 0 HA THR A 13 -0.536 -7.270 -2.896 1.00 32.32 H new ATOM 0 HB THR A 13 -3.110 -8.203 -4.186 1.00 62.03 H new ATOM 0 HG1 THR A 13 -1.874 -10.052 -4.926 1.00 70.11 H new ATOM 0 HG21 THR A 13 -1.757 -8.061 -6.245 1.00 14.21 H new ATOM 0 HG22 THR A 13 -1.790 -6.511 -5.372 1.00 14.21 H new ATOM 0 HG23 THR A 13 -0.351 -7.553 -5.280 1.00 14.21 H new ATOM 188 N CYS A 14 -2.044 -5.218 -3.394 1.00 22.10 N ATOM 189 CA CYS A 14 -2.748 -3.943 -3.328 1.00 31.33 C ATOM 190 C CYS A 14 -3.420 -3.623 -4.660 1.00 21.11 C ATOM 191 O CYS A 14 -2.759 -3.532 -5.694 1.00 0.52 O ATOM 192 CB CYS A 14 -1.780 -2.821 -2.949 1.00 43.15 C ATOM 193 SG CYS A 14 -0.289 -2.742 -3.993 1.00 40.25 S ATOM 0 H CYS A 14 -1.258 -5.232 -4.044 1.00 22.10 H new ATOM 0 HA CYS A 14 -3.520 -4.022 -2.562 1.00 31.33 H new ATOM 0 HB2 CYS A 14 -2.304 -1.867 -3.010 1.00 43.15 H new ATOM 0 HB3 CYS A 14 -1.477 -2.952 -1.910 1.00 43.15 H new ATOM 0 HG CYS A 14 -0.606 -3.018 -5.223 1.00 40.25 H new ATOM 198 N ALA A 15 -4.738 -3.454 -4.626 1.00 43.30 N ATOM 199 CA ALA A 15 -5.499 -3.142 -5.829 1.00 42.53 C ATOM 200 C ALA A 15 -5.987 -1.697 -5.811 1.00 32.04 C ATOM 201 O ALA A 15 -6.057 -1.069 -4.754 1.00 21.11 O ATOM 202 CB ALA A 15 -6.675 -4.096 -5.973 1.00 23.45 C ATOM 0 H ALA A 15 -5.300 -3.528 -3.778 1.00 43.30 H new ATOM 0 HA ALA A 15 -4.839 -3.265 -6.688 1.00 42.53 H new ATOM 0 HB1 ALA A 15 -7.234 -3.851 -6.876 1.00 23.45 H new ATOM 0 HB2 ALA A 15 -6.307 -5.120 -6.041 1.00 23.45 H new ATOM 0 HB3 ALA A 15 -7.328 -4.002 -5.105 1.00 23.45 H new ATOM 208 N ARG A 16 -6.323 -1.176 -6.986 1.00 15.31 N ATOM 209 CA ARG A 16 -6.803 0.196 -7.104 1.00 75.21 C ATOM 210 C ARG A 16 -8.231 0.228 -7.642 1.00 31.21 C ATOM 211 O ARG A 16 -8.489 -0.182 -8.773 1.00 45.31 O ATOM 212 CB ARG A 16 -5.883 1.003 -8.021 1.00 54.53 C ATOM 213 CG ARG A 16 -5.570 0.307 -9.335 1.00 45.14 C ATOM 214 CD ARG A 16 -5.545 1.290 -10.495 1.00 42.50 C ATOM 215 NE ARG A 16 -4.718 0.813 -11.600 1.00 75.34 N ATOM 216 CZ ARG A 16 -4.316 1.584 -12.604 1.00 52.21 C ATOM 217 NH1 ARG A 16 -4.662 2.864 -12.641 1.00 72.41 N ATOM 218 NH2 ARG A 16 -3.566 1.076 -13.573 1.00 42.34 N ATOM 0 H ARG A 16 -6.272 -1.683 -7.870 1.00 15.31 H new ATOM 0 HA ARG A 16 -6.797 0.643 -6.110 1.00 75.21 H new ATOM 0 HB2 ARG A 16 -6.348 1.966 -8.232 1.00 54.53 H new ATOM 0 HB3 ARG A 16 -4.950 1.207 -7.497 1.00 54.53 H new ATOM 0 HG2 ARG A 16 -4.605 -0.195 -9.261 1.00 45.14 H new ATOM 0 HG3 ARG A 16 -6.316 -0.464 -9.526 1.00 45.14 H new ATOM 0 HD2 ARG A 16 -6.562 1.458 -10.850 1.00 42.50 H new ATOM 0 HD3 ARG A 16 -5.166 2.251 -10.147 1.00 42.50 H new ATOM 0 HE ARG A 16 -4.433 -0.166 -11.601 1.00 75.34 H new ATOM 0 HH11 ARG A 16 -5.238 3.258 -11.897 1.00 72.41 H new ATOM 0 HH12 ARG A 16 -4.352 3.454 -13.413 1.00 72.41 H new ATOM 0 HH21 ARG A 16 -3.297 0.092 -13.548 1.00 42.34 H new ATOM 0 HH22 ARG A 16 -3.258 1.669 -14.344 1.00 42.34 H new ATOM 232 N GLY A 17 -9.156 0.717 -6.822 1.00 14.12 N ATOM 233 CA GLY A 17 -10.546 0.793 -7.232 1.00 73.33 C ATOM 234 C GLY A 17 -11.186 -0.575 -7.369 1.00 43.21 C ATOM 235 O GLY A 17 -11.299 -1.108 -8.474 1.00 23.13 O ATOM 0 H GLY A 17 -8.968 1.062 -5.881 1.00 14.12 H new ATOM 0 HA2 GLY A 17 -11.105 1.381 -6.504 1.00 73.33 H new ATOM 0 HA3 GLY A 17 -10.612 1.319 -8.184 1.00 73.33 H new ATOM 239 N LEU A 18 -11.604 -1.146 -6.245 1.00 1.42 N ATOM 240 CA LEU A 18 -12.234 -2.461 -6.243 1.00 72.21 C ATOM 241 C LEU A 18 -13.649 -2.387 -5.677 1.00 43.41 C ATOM 242 O LEU A 18 -13.861 -2.583 -4.480 1.00 2.50 O ATOM 243 CB LEU A 18 -11.398 -3.448 -5.427 1.00 64.32 C ATOM 244 CG LEU A 18 -10.426 -4.321 -6.222 1.00 22.42 C ATOM 245 CD1 LEU A 18 -9.608 -5.197 -5.286 1.00 25.33 C ATOM 246 CD2 LEU A 18 -11.179 -5.175 -7.231 1.00 71.15 C ATOM 0 H LEU A 18 -11.518 -0.719 -5.323 1.00 1.42 H new ATOM 0 HA LEU A 18 -12.293 -2.809 -7.274 1.00 72.21 H new ATOM 0 HB2 LEU A 18 -10.828 -2.886 -4.687 1.00 64.32 H new ATOM 0 HB3 LEU A 18 -12.076 -4.101 -4.878 1.00 64.32 H new ATOM 0 HG LEU A 18 -9.743 -3.668 -6.766 1.00 22.42 H new ATOM 0 HD11 LEU A 18 -8.922 -5.811 -5.869 1.00 25.33 H new ATOM 0 HD12 LEU A 18 -9.039 -4.567 -4.602 1.00 25.33 H new ATOM 0 HD13 LEU A 18 -10.276 -5.842 -4.715 1.00 25.33 H new ATOM 0 HD21 LEU A 18 -10.471 -5.790 -7.788 1.00 71.15 H new ATOM 0 HD22 LEU A 18 -11.885 -5.819 -6.707 1.00 71.15 H new ATOM 0 HD23 LEU A 18 -11.720 -4.529 -7.922 1.00 71.15 H new ATOM 258 N HIS A 19 -14.614 -2.104 -6.546 1.00 52.10 N ATOM 259 CA HIS A 19 -16.010 -2.006 -6.133 1.00 63.42 C ATOM 260 C HIS A 19 -16.167 -1.023 -4.977 1.00 62.40 C ATOM 261 O HIS A 19 -16.982 -1.231 -4.079 1.00 24.10 O ATOM 262 CB HIS A 19 -16.540 -3.381 -5.725 1.00 30.12 C ATOM 263 CG HIS A 19 -16.289 -4.448 -6.746 1.00 2.41 C ATOM 264 ND1 HIS A 19 -17.134 -4.686 -7.809 1.00 13.12 N ATOM 265 CD2 HIS A 19 -15.278 -5.340 -6.863 1.00 73.43 C ATOM 266 CE1 HIS A 19 -16.656 -5.680 -8.535 1.00 23.42 C ATOM 267 NE2 HIS A 19 -15.530 -6.095 -7.983 1.00 23.13 N ATOM 0 H HIS A 19 -14.455 -1.939 -7.540 1.00 52.10 H new ATOM 0 HA HIS A 19 -16.589 -1.638 -6.980 1.00 63.42 H new ATOM 0 HB2 HIS A 19 -16.077 -3.675 -4.783 1.00 30.12 H new ATOM 0 HB3 HIS A 19 -17.612 -3.309 -5.544 1.00 30.12 H new ATOM 0 HD2 HIS A 19 -14.431 -5.440 -6.200 1.00 73.43 H new ATOM 0 HE1 HIS A 19 -17.109 -6.085 -9.428 1.00 23.42 H new ATOM 0 HE2 HIS A 19 -14.943 -6.853 -8.332 1.00 23.13 H new