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= 0.597 USER MOD Single : A 8 CYS SG : rot -159:sc= 0.332 USER MOD Single : A 12 GLN : amide:sc= -0.383 X(o=-0.38,f=-0.38) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 37:sc= 0.0243 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.188 5.501 -4.928 1.00 21.22 N ATOM 38 CA PRO A 4 -0.675 6.514 -4.313 1.00 24.11 C ATOM 39 C PRO A 4 -2.004 5.934 -3.841 1.00 4.34 C ATOM 40 O PRO A 4 -2.567 6.381 -2.841 1.00 22.41 O ATOM 41 CB PRO A 4 -0.902 7.520 -5.444 1.00 1.12 C ATOM 42 CG PRO A 4 -0.716 6.733 -6.695 1.00 25.44 C ATOM 43 CD PRO A 4 0.329 5.697 -6.380 1.00 52.34 C ATOM 0 HA PRO A 4 -0.222 6.949 -3.422 1.00 24.11 H new ATOM 0 HB2 PRO A 4 -1.901 7.953 -5.394 1.00 1.12 H new ATOM 0 HB3 PRO A 4 -0.193 8.346 -5.387 1.00 1.12 H new ATOM 0 HG2 PRO A 4 -1.650 6.264 -7.004 1.00 25.44 H new ATOM 0 HG3 PRO A 4 -0.395 7.374 -7.516 1.00 25.44 H new ATOM 0 HD2 PRO A 4 0.156 4.772 -6.929 1.00 52.34 H new ATOM 0 HD3 PRO A 4 1.329 6.042 -6.644 1.00 52.34 H new ATOM 51 N VAL A 5 -2.500 4.937 -4.566 1.00 31.14 N ATOM 52 CA VAL A 5 -3.763 4.295 -4.219 1.00 64.15 C ATOM 53 C VAL A 5 -3.728 3.744 -2.798 1.00 43.33 C ATOM 54 O VAL A 5 -2.720 3.861 -2.101 1.00 1.34 O ATOM 55 CB VAL A 5 -4.095 3.150 -5.194 1.00 35.50 C ATOM 56 CG1 VAL A 5 -4.096 3.653 -6.629 1.00 61.34 C ATOM 57 CG2 VAL A 5 -3.112 2.002 -5.023 1.00 5.11 C ATOM 0 H VAL A 5 -2.047 4.556 -5.397 1.00 31.14 H new ATOM 0 HA VAL A 5 -4.537 5.059 -4.289 1.00 64.15 H new ATOM 0 HB VAL A 5 -5.094 2.779 -4.964 1.00 35.50 H new ATOM 0 HG11 VAL A 5 -4.333 2.830 -7.303 1.00 61.34 H new ATOM 0 HG12 VAL A 5 -4.844 4.438 -6.739 1.00 61.34 H new ATOM 0 HG13 VAL A 5 -3.112 4.052 -6.875 1.00 61.34 H new ATOM 0 HG21 VAL A 5 -3.362 1.202 -5.720 1.00 5.11 H new ATOM 0 HG22 VAL A 5 -2.101 2.356 -5.224 1.00 5.11 H new ATOM 0 HG23 VAL A 5 -3.168 1.624 -4.002 1.00 5.11 H new ATOM 67 N TYR A 6 -4.834 3.143 -2.375 1.00 52.34 N ATOM 68 CA TYR A 6 -4.931 2.576 -1.036 1.00 35.31 C ATOM 69 C TYR A 6 -3.773 1.621 -0.763 1.00 41.22 C ATOM 70 O TYR A 6 -3.519 0.696 -1.535 1.00 51.04 O ATOM 71 CB TYR A 6 -6.263 1.841 -0.866 1.00 5.52 C ATOM 72 CG TYR A 6 -7.462 2.655 -1.295 1.00 52.51 C ATOM 73 CD1 TYR A 6 -8.018 3.608 -0.450 1.00 34.12 C ATOM 74 CD2 TYR A 6 -8.040 2.472 -2.545 1.00 72.30 C ATOM 75 CE1 TYR A 6 -9.115 4.354 -0.837 1.00 61.43 C ATOM 76 CE2 TYR A 6 -9.136 3.214 -2.941 1.00 62.25 C ATOM 77 CZ TYR A 6 -9.670 4.153 -2.084 1.00 44.32 C ATOM 78 OH TYR A 6 -10.762 4.894 -2.475 1.00 21.52 O ATOM 0 H TYR A 6 -5.676 3.036 -2.940 1.00 52.34 H new ATOM 0 HA TYR A 6 -4.880 3.395 -0.318 1.00 35.31 H new ATOM 0 HB2 TYR A 6 -6.235 0.918 -1.445 1.00 5.52 H new ATOM 0 HB3 TYR A 6 -6.382 1.558 0.180 1.00 5.52 H new ATOM 0 HD1 TYR A 6 -7.585 3.768 0.526 1.00 34.12 H new ATOM 0 HD2 TYR A 6 -7.625 1.737 -3.219 1.00 72.30 H new ATOM 0 HE1 TYR A 6 -9.535 5.090 -0.167 1.00 61.43 H new ATOM 0 HE2 TYR A 6 -9.572 3.059 -3.917 1.00 62.25 H new ATOM 0 HH TYR A 6 -11.029 4.631 -3.380 1.00 21.52 H new ATOM 88 N THR A 7 -3.072 1.852 0.343 1.00 42.45 N ATOM 89 CA THR A 7 -1.940 1.015 0.719 1.00 42.22 C ATOM 90 C THR A 7 -2.406 -0.266 1.400 1.00 32.30 C ATOM 91 O THR A 7 -3.073 -0.224 2.435 1.00 62.54 O ATOM 92 CB THR A 7 -0.977 1.763 1.661 1.00 61.44 C ATOM 93 OG1 THR A 7 -1.612 2.001 2.922 1.00 64.41 O ATOM 94 CG2 THR A 7 -0.540 3.085 1.049 1.00 11.43 C ATOM 0 H THR A 7 -3.269 2.612 0.994 1.00 42.45 H new ATOM 0 HA THR A 7 -1.414 0.763 -0.202 1.00 42.22 H new ATOM 0 HB THR A 7 -0.094 1.141 1.811 1.00 61.44 H new ATOM 0 HG1 THR A 7 -2.281 1.304 3.088 1.00 64.41 H new ATOM 0 HG21 THR A 7 0.139 3.595 1.732 1.00 11.43 H new ATOM 0 HG22 THR A 7 -0.031 2.898 0.104 1.00 11.43 H new ATOM 0 HG23 THR A 7 -1.415 3.711 0.872 1.00 11.43 H new ATOM 102 N CYS A 8 -2.051 -1.405 0.814 1.00 34.03 N ATOM 103 CA CYS A 8 -2.433 -2.700 1.365 1.00 52.14 C ATOM 104 C CYS A 8 -1.266 -3.339 2.112 1.00 12.31 C ATOM 105 O CYS A 8 -0.120 -2.909 1.978 1.00 13.04 O ATOM 106 CB CYS A 8 -2.909 -3.632 0.248 1.00 12.43 C ATOM 107 SG CYS A 8 -4.155 -4.851 0.778 1.00 52.51 S ATOM 0 H CYS A 8 -1.499 -1.457 -0.042 1.00 34.03 H new ATOM 0 HA CYS A 8 -3.249 -2.541 2.070 1.00 52.14 H new ATOM 0 HB2 CYS A 8 -3.325 -3.030 -0.560 1.00 12.43 H new ATOM 0 HB3 CYS A 8 -2.048 -4.162 -0.160 1.00 12.43 H new ATOM 0 HG CYS A 8 -4.168 -5.849 -0.055 1.00 52.51 H new ATOM 112 N ARG A 9 -1.566 -4.367 2.899 1.00 55.03 N ATOM 113 CA ARG A 9 -0.543 -5.065 3.668 1.00 13.52 C ATOM 114 C ARG A 9 0.615 -5.491 2.771 1.00 31.52 C ATOM 115 O ARG A 9 0.488 -5.574 1.549 1.00 23.24 O ATOM 116 CB ARG A 9 -1.143 -6.289 4.362 1.00 11.23 C ATOM 117 CG ARG A 9 -1.734 -5.985 5.730 1.00 65.44 C ATOM 118 CD ARG A 9 -0.967 -6.692 6.837 1.00 60.04 C ATOM 119 NE ARG A 9 -1.752 -6.799 8.064 1.00 43.23 N ATOM 120 CZ ARG A 9 -1.223 -7.059 9.254 1.00 63.40 C ATOM 121 NH1 ARG A 9 0.085 -7.238 9.377 1.00 22.31 N ATOM 122 NH2 ARG A 9 -2.003 -7.141 10.324 1.00 4.14 N ATOM 0 H ARG A 9 -2.509 -4.735 3.021 1.00 55.03 H new ATOM 0 HA ARG A 9 -0.161 -4.379 4.424 1.00 13.52 H new ATOM 0 HB2 ARG A 9 -1.920 -6.712 3.726 1.00 11.23 H new ATOM 0 HB3 ARG A 9 -0.370 -7.050 4.470 1.00 11.23 H new ATOM 0 HG2 ARG A 9 -1.717 -4.909 5.904 1.00 65.44 H new ATOM 0 HG3 ARG A 9 -2.779 -6.296 5.754 1.00 65.44 H new ATOM 0 HD2 ARG A 9 -0.682 -7.689 6.501 1.00 60.04 H new ATOM 0 HD3 ARG A 9 -0.045 -6.149 7.043 1.00 60.04 H new ATOM 0 HE ARG A 9 -2.762 -6.667 8.004 1.00 43.23 H new ATOM 0 HH11 ARG A 9 0.688 -7.176 8.556 1.00 22.31 H new ATOM 0 HH12 ARG A 9 0.489 -7.438 10.292 1.00 22.31 H new ATOM 0 HH21 ARG A 9 -3.010 -7.004 10.233 1.00 4.14 H new ATOM 0 HH22 ARG A 9 -1.596 -7.341 11.238 1.00 4.14 H new ATOM 136 N PRO A 10 1.772 -5.769 3.390 1.00 10.13 N ATOM 137 CA PRO A 10 2.975 -6.192 2.667 1.00 0.13 C ATOM 138 C PRO A 10 2.838 -7.594 2.084 1.00 72.01 C ATOM 139 O PRO A 10 3.138 -7.822 0.913 1.00 42.21 O ATOM 140 CB PRO A 10 4.063 -6.165 3.743 1.00 4.43 C ATOM 141 CG PRO A 10 3.332 -6.355 5.027 1.00 11.31 C ATOM 142 CD PRO A 10 1.995 -5.692 4.844 1.00 52.31 C ATOM 0 HA PRO A 10 3.185 -5.548 1.813 1.00 0.13 H new ATOM 0 HB2 PRO A 10 4.796 -6.956 3.584 1.00 4.43 H new ATOM 0 HB3 PRO A 10 4.606 -5.220 3.733 1.00 4.43 H new ATOM 0 HG2 PRO A 10 3.214 -7.414 5.256 1.00 11.31 H new ATOM 0 HG3 PRO A 10 3.879 -5.908 5.857 1.00 11.31 H new ATOM 0 HD2 PRO A 10 1.211 -6.208 5.399 1.00 52.31 H new ATOM 0 HD3 PRO A 10 2.007 -4.660 5.195 1.00 52.31 H new ATOM 150 N GLY A 11 2.381 -8.532 2.909 1.00 3.50 N ATOM 151 CA GLY A 11 2.212 -9.900 2.456 1.00 1.21 C ATOM 152 C GLY A 11 1.133 -10.032 1.399 1.00 4.43 C ATOM 153 O GLY A 11 1.279 -10.798 0.447 1.00 4.34 O ATOM 0 H GLY A 11 2.125 -8.368 3.883 1.00 3.50 H new ATOM 0 HA2 GLY A 11 3.157 -10.266 2.054 1.00 1.21 H new ATOM 0 HA3 GLY A 11 1.962 -10.533 3.307 1.00 1.21 H new ATOM 157 N GLN A 12 0.047 -9.284 1.568 1.00 65.00 N ATOM 158 CA GLN A 12 -1.061 -9.323 0.621 1.00 21.34 C ATOM 159 C GLN A 12 -0.869 -8.290 -0.484 1.00 74.32 C ATOM 160 O GLN A 12 -0.196 -7.277 -0.293 1.00 13.13 O ATOM 161 CB GLN A 12 -2.386 -9.074 1.344 1.00 22.24 C ATOM 162 CG GLN A 12 -2.774 -10.188 2.303 1.00 33.12 C ATOM 163 CD GLN A 12 -2.631 -11.565 1.686 1.00 31.54 C ATOM 164 OE1 GLN A 12 -3.290 -11.887 0.697 1.00 43.33 O ATOM 165 NE2 GLN A 12 -1.767 -12.388 2.269 1.00 32.41 N ATOM 0 H GLN A 12 -0.089 -8.645 2.351 1.00 65.00 H new ATOM 0 HA GLN A 12 -1.084 -10.314 0.167 1.00 21.34 H new ATOM 0 HB2 GLN A 12 -2.318 -8.137 1.897 1.00 22.24 H new ATOM 0 HB3 GLN A 12 -3.177 -8.951 0.604 1.00 22.24 H new ATOM 0 HG2 GLN A 12 -2.151 -10.127 3.195 1.00 33.12 H new ATOM 0 HG3 GLN A 12 -3.806 -10.043 2.624 1.00 33.12 H new ATOM 0 HE21 GLN A 12 -1.242 -12.080 3.087 1.00 32.41 H new ATOM 0 HE22 GLN A 12 -1.629 -13.328 1.899 1.00 32.41 H new ATOM 174 N THR A 13 -1.465 -8.553 -1.643 1.00 75.51 N ATOM 175 CA THR A 13 -1.359 -7.648 -2.780 1.00 54.01 C ATOM 176 C THR A 13 -2.226 -6.410 -2.580 1.00 74.20 C ATOM 177 O THR A 13 -3.170 -6.422 -1.789 1.00 52.12 O ATOM 178 CB THR A 13 -1.771 -8.343 -4.092 1.00 12.42 C ATOM 179 OG1 THR A 13 -1.343 -9.709 -4.078 1.00 44.11 O ATOM 180 CG2 THR A 13 -1.170 -7.629 -5.294 1.00 33.44 C ATOM 0 H THR A 13 -2.026 -9.386 -1.819 1.00 75.51 H new ATOM 0 HA THR A 13 -0.313 -7.349 -2.849 1.00 54.01 H new ATOM 0 HB THR A 13 -2.857 -8.305 -4.173 1.00 12.42 H new ATOM 0 HG1 THR A 13 -1.610 -10.144 -4.914 1.00 44.11 H new ATOM 0 HG21 THR A 13 -1.474 -8.137 -6.209 1.00 33.44 H new ATOM 0 HG22 THR A 13 -1.522 -6.598 -5.318 1.00 33.44 H new ATOM 0 HG23 THR A 13 -0.083 -7.640 -5.218 1.00 33.44 H new ATOM 188 N CYS A 14 -1.901 -5.343 -3.302 1.00 13.14 N ATOM 189 CA CYS A 14 -2.650 -4.096 -3.204 1.00 74.00 C ATOM 190 C CYS A 14 -3.344 -3.773 -4.524 1.00 61.34 C ATOM 191 O CYS A 14 -2.694 -3.622 -5.558 1.00 44.41 O ATOM 192 CB CYS A 14 -1.720 -2.947 -2.810 1.00 30.21 C ATOM 193 SG CYS A 14 -0.237 -2.798 -3.858 1.00 33.33 S ATOM 0 H CYS A 14 -1.123 -5.317 -3.962 1.00 13.14 H new ATOM 0 HA CYS A 14 -3.411 -4.219 -2.434 1.00 74.00 H new ATOM 0 HB2 CYS A 14 -2.278 -2.011 -2.853 1.00 30.21 H new ATOM 0 HB3 CYS A 14 -1.408 -3.085 -1.775 1.00 30.21 H new ATOM 0 HG CYS A 14 -0.547 -3.075 -5.090 1.00 33.33 H new ATOM 198 N ALA A 15 -4.668 -3.670 -4.481 1.00 12.20 N ATOM 199 CA ALA A 15 -5.450 -3.363 -5.672 1.00 41.04 C ATOM 200 C ALA A 15 -6.012 -1.947 -5.610 1.00 52.13 C ATOM 201 O ALA A 15 -6.106 -1.353 -4.536 1.00 52.32 O ATOM 202 CB ALA A 15 -6.575 -4.373 -5.840 1.00 34.03 C ATOM 0 H ALA A 15 -5.222 -3.795 -3.634 1.00 12.20 H new ATOM 0 HA ALA A 15 -4.789 -3.426 -6.536 1.00 41.04 H new ATOM 0 HB1 ALA A 15 -7.151 -4.131 -6.733 1.00 34.03 H new ATOM 0 HB2 ALA A 15 -6.154 -5.373 -5.939 1.00 34.03 H new ATOM 0 HB3 ALA A 15 -7.228 -4.339 -4.968 1.00 34.03 H new ATOM 208 N ARG A 16 -6.384 -1.412 -6.769 1.00 11.45 N ATOM 209 CA ARG A 16 -6.935 -0.064 -6.845 1.00 74.15 C ATOM 210 C ARG A 16 -8.182 -0.036 -7.724 1.00 74.24 C ATOM 211 O ARG A 16 -8.354 -0.880 -8.603 1.00 50.01 O ATOM 212 CB ARG A 16 -5.889 0.907 -7.395 1.00 51.31 C ATOM 213 CG ARG A 16 -5.410 0.558 -8.795 1.00 11.42 C ATOM 214 CD ARG A 16 -6.069 1.439 -9.845 1.00 12.12 C ATOM 215 NE ARG A 16 -7.201 0.774 -10.485 1.00 11.14 N ATOM 216 CZ ARG A 16 -7.075 -0.105 -11.472 1.00 45.15 C ATOM 217 NH1 ARG A 16 -5.872 -0.423 -11.931 1.00 21.31 N ATOM 218 NH2 ARG A 16 -8.152 -0.668 -12.004 1.00 14.25 N ATOM 0 H ARG A 16 -6.314 -1.891 -7.667 1.00 11.45 H new ATOM 0 HA ARG A 16 -7.214 0.245 -5.838 1.00 74.15 H new ATOM 0 HB2 ARG A 16 -6.309 1.913 -7.404 1.00 51.31 H new ATOM 0 HB3 ARG A 16 -5.032 0.925 -6.721 1.00 51.31 H new ATOM 0 HG2 ARG A 16 -4.327 0.673 -8.850 1.00 11.42 H new ATOM 0 HG3 ARG A 16 -5.631 -0.488 -9.006 1.00 11.42 H new ATOM 0 HD2 ARG A 16 -6.408 2.365 -9.380 1.00 12.12 H new ATOM 0 HD3 ARG A 16 -5.334 1.713 -10.602 1.00 12.12 H new ATOM 0 HE ARG A 16 -8.140 0.997 -10.155 1.00 11.14 H new ATOM 0 HH11 ARG A 16 -5.041 0.008 -11.526 1.00 21.31 H new ATOM 0 HH12 ARG A 16 -5.778 -1.099 -12.689 1.00 21.31 H new ATOM 0 HH21 ARG A 16 -9.079 -0.426 -11.655 1.00 14.25 H new ATOM 0 HH22 ARG A 16 -8.053 -1.343 -12.762 1.00 14.25 H new ATOM 232 N GLY A 17 -9.051 0.941 -7.480 1.00 21.51 N ATOM 233 CA GLY A 17 -10.271 1.060 -8.257 1.00 31.25 C ATOM 234 C GLY A 17 -11.061 -0.233 -8.297 1.00 71.22 C ATOM 235 O GLY A 17 -11.127 -0.897 -9.333 1.00 24.45 O ATOM 0 H GLY A 17 -8.932 1.652 -6.758 1.00 21.51 H new ATOM 0 HA2 GLY A 17 -10.892 1.849 -7.833 1.00 31.25 H new ATOM 0 HA3 GLY A 17 -10.022 1.362 -9.274 1.00 31.25 H new ATOM 239 N LEU A 18 -11.662 -0.593 -7.168 1.00 63.43 N ATOM 240 CA LEU A 18 -12.450 -1.817 -7.078 1.00 75.20 C ATOM 241 C LEU A 18 -13.798 -1.549 -6.416 1.00 10.13 C ATOM 242 O LEU A 18 -13.963 -1.757 -5.213 1.00 72.53 O ATOM 243 CB LEU A 18 -11.686 -2.883 -6.291 1.00 61.23 C ATOM 244 CG LEU A 18 -10.823 -3.837 -7.118 1.00 30.43 C ATOM 245 CD1 LEU A 18 -9.895 -4.636 -6.215 1.00 54.10 C ATOM 246 CD2 LEU A 18 -11.699 -4.769 -7.943 1.00 44.24 C ATOM 0 H LEU A 18 -11.619 -0.055 -6.303 1.00 63.43 H new ATOM 0 HA LEU A 18 -12.628 -2.180 -8.090 1.00 75.20 H new ATOM 0 HB2 LEU A 18 -11.045 -2.381 -5.566 1.00 61.23 H new ATOM 0 HB3 LEU A 18 -12.406 -3.474 -5.725 1.00 61.23 H new ATOM 0 HG LEU A 18 -10.213 -3.245 -7.800 1.00 30.43 H new ATOM 0 HD11 LEU A 18 -9.289 -5.309 -6.821 1.00 54.10 H new ATOM 0 HD12 LEU A 18 -9.244 -3.954 -5.668 1.00 54.10 H new ATOM 0 HD13 LEU A 18 -10.487 -5.218 -5.508 1.00 54.10 H new ATOM 0 HD21 LEU A 18 -11.068 -5.441 -8.525 1.00 44.24 H new ATOM 0 HD22 LEU A 18 -12.335 -5.354 -7.278 1.00 44.24 H new ATOM 0 HD23 LEU A 18 -12.322 -4.181 -8.617 1.00 44.24 H new ATOM 258 N HIS A 19 -14.760 -1.087 -7.209 1.00 21.14 N ATOM 259 CA HIS A 19 -16.095 -0.793 -6.700 1.00 2.04 C ATOM 260 C HIS A 19 -16.025 0.159 -5.510 1.00 1.34 C ATOM 261 O HIS A 19 -16.809 0.050 -4.568 1.00 0.41 O ATOM 262 CB HIS A 19 -16.805 -2.085 -6.293 1.00 44.31 C ATOM 263 CG HIS A 19 -16.780 -3.141 -7.354 1.00 61.33 C ATOM 264 ND1 HIS A 19 -17.683 -3.184 -8.395 1.00 53.22 N ATOM 265 CD2 HIS A 19 -15.953 -4.198 -7.533 1.00 5.42 C ATOM 266 CE1 HIS A 19 -17.414 -4.222 -9.167 1.00 1.50 C ATOM 267 NE2 HIS A 19 -16.368 -4.853 -8.666 1.00 23.12 N ATOM 0 H HIS A 19 -14.640 -0.908 -8.206 1.00 21.14 H new ATOM 0 HA HIS A 19 -16.662 -0.311 -7.496 1.00 2.04 H new ATOM 0 HB2 HIS A 19 -16.338 -2.478 -5.390 1.00 44.31 H new ATOM 0 HB3 HIS A 19 -17.841 -1.857 -6.043 1.00 44.31 H new ATOM 0 HD2 HIS A 19 -15.121 -4.474 -6.902 1.00 5.42 H new ATOM 0 HE1 HIS A 19 -17.957 -4.506 -10.056 1.00 1.50 H new ATOM 0 HE2 HIS A 19 -15.938 -5.691 -9.057 1.00 23.12 H new