USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 1 ARG N :NH3+ 166:sc= -0.0142 (180deg=-0.404) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.882 -0.419 -0.182 1.00 32.54 N ATOM 2 CA ARG A 1 2.615 -0.282 -1.434 1.00 41.22 C ATOM 3 C ARG A 1 2.246 1.020 -2.140 1.00 21.30 C ATOM 4 O ARG A 1 2.178 1.075 -3.369 1.00 23.43 O ATOM 5 CB ARG A 1 2.327 -1.472 -2.352 1.00 2.52 C ATOM 6 CG ARG A 1 0.894 -1.519 -2.856 1.00 41.22 C ATOM 7 CD ARG A 1 0.581 -2.851 -3.520 1.00 13.34 C ATOM 8 NE ARG A 1 -0.834 -3.197 -3.411 1.00 22.14 N ATOM 9 CZ ARG A 1 -1.408 -3.597 -2.281 1.00 44.13 C ATOM 10 NH1 ARG A 1 -0.692 -3.700 -1.170 1.00 45.22 N ATOM 11 NH2 ARG A 1 -2.701 -3.894 -2.262 1.00 24.33 N ATOM 0 H1 ARG A 1 1.961 -1.398 0.161 1.00 32.54 H new ATOM 0 H2 ARG A 1 2.281 0.229 0.527 1.00 32.54 H new ATOM 0 H3 ARG A 1 0.880 -0.187 -0.339 1.00 32.54 H new ATOM 0 HA ARG A 1 3.680 -0.261 -1.202 1.00 41.22 H new ATOM 0 HB2 ARG A 1 3.003 -1.433 -3.206 1.00 2.52 H new ATOM 0 HB3 ARG A 1 2.545 -2.395 -1.815 1.00 2.52 H new ATOM 0 HG2 ARG A 1 0.209 -1.356 -2.024 1.00 41.22 H new ATOM 0 HG3 ARG A 1 0.730 -0.709 -3.567 1.00 41.22 H new ATOM 0 HD2 ARG A 1 0.864 -2.807 -4.572 1.00 13.34 H new ATOM 0 HD3 ARG A 1 1.183 -3.635 -3.061 1.00 13.34 H new ATOM 0 HE ARG A 1 -1.413 -3.128 -4.248 1.00 22.14 H new ATOM 0 HH11 ARG A 1 0.302 -3.472 -1.181 1.00 45.22 H new ATOM 0 HH12 ARG A 1 -1.135 -4.007 -0.304 1.00 45.22 H new ATOM 0 HH21 ARG A 1 -3.255 -3.815 -3.115 1.00 24.33 H new ATOM 0 HH22 ARG A 1 -3.141 -4.201 -1.395 1.00 24.33 H new ATOM 25 N LEU A 2 2.008 2.065 -1.356 1.00 20.04 N ATOM 26 CA LEU A 2 1.645 3.367 -1.905 1.00 22.12 C ATOM 27 C LEU A 2 2.812 4.344 -1.806 1.00 2.03 C ATOM 28 O LEU A 2 2.666 5.451 -1.287 1.00 20.14 O ATOM 29 CB LEU A 2 0.429 3.932 -1.169 1.00 74.54 C ATOM 30 CG LEU A 2 0.350 3.631 0.328 1.00 71.43 C ATOM 31 CD1 LEU A 2 1.612 4.101 1.034 1.00 41.13 C ATOM 32 CD2 LEU A 2 -0.881 4.284 0.939 1.00 4.52 C ATOM 0 H LEU A 2 2.060 2.037 -0.338 1.00 20.04 H new ATOM 0 HA LEU A 2 1.395 3.233 -2.957 1.00 22.12 H new ATOM 0 HB2 LEU A 2 0.419 5.014 -1.303 1.00 74.54 H new ATOM 0 HB3 LEU A 2 -0.471 3.544 -1.645 1.00 74.54 H new ATOM 0 HG LEU A 2 0.266 2.552 0.459 1.00 71.43 H new ATOM 0 HD11 LEU A 2 1.538 3.878 2.098 1.00 41.13 H new ATOM 0 HD12 LEU A 2 2.477 3.586 0.615 1.00 41.13 H new ATOM 0 HD13 LEU A 2 1.728 5.176 0.895 1.00 41.13 H new ATOM 0 HD21 LEU A 2 -0.921 4.059 2.005 1.00 4.52 H new ATOM 0 HD22 LEU A 2 -0.828 5.364 0.798 1.00 4.52 H new ATOM 0 HD23 LEU A 2 -1.777 3.898 0.453 1.00 4.52 H new ATOM 44 N TYR A 3 3.969 3.928 -2.309 1.00 3.34 N ATOM 45 CA TYR A 3 5.162 4.767 -2.277 1.00 32.34 C ATOM 46 C TYR A 3 5.952 4.640 -3.576 1.00 30.35 C ATOM 47 O TYR A 3 6.437 3.561 -3.917 1.00 75.14 O ATOM 48 CB TYR A 3 6.047 4.386 -1.089 1.00 30.32 C ATOM 49 CG TYR A 3 6.325 2.903 -0.992 1.00 31.41 C ATOM 50 CD1 TYR A 3 7.285 2.302 -1.797 1.00 21.11 C ATOM 51 CD2 TYR A 3 5.627 2.102 -0.097 1.00 31.25 C ATOM 52 CE1 TYR A 3 7.542 0.947 -1.712 1.00 41.15 C ATOM 53 CE2 TYR A 3 5.878 0.747 -0.004 1.00 62.42 C ATOM 54 CZ TYR A 3 6.836 0.174 -0.814 1.00 64.13 C ATOM 55 OH TYR A 3 7.089 -1.176 -0.726 1.00 53.04 O ATOM 0 H TYR A 3 4.106 3.016 -2.744 1.00 3.34 H new ATOM 0 HA TYR A 3 4.844 5.804 -2.167 1.00 32.34 H new ATOM 0 HB2 TYR A 3 6.994 4.920 -1.166 1.00 30.32 H new ATOM 0 HB3 TYR A 3 5.568 4.718 -0.168 1.00 30.32 H new ATOM 0 HD1 TYR A 3 7.840 2.904 -2.501 1.00 21.11 H new ATOM 0 HD2 TYR A 3 4.875 2.547 0.537 1.00 31.25 H new ATOM 0 HE1 TYR A 3 8.292 0.496 -2.345 1.00 41.15 H new ATOM 0 HE2 TYR A 3 5.327 0.140 0.699 1.00 62.42 H new ATOM 0 HH TYR A 3 6.508 -1.574 -0.045 1.00 53.04 H new ATOM 65 N ARG A 4 6.078 5.750 -4.295 1.00 12.22 N ATOM 66 CA ARG A 4 6.808 5.765 -5.556 1.00 63.44 C ATOM 67 C ARG A 4 8.313 5.687 -5.314 1.00 71.24 C ATOM 68 O ARG A 4 9.098 6.322 -6.018 1.00 65.33 O ATOM 69 CB ARG A 4 6.473 7.029 -6.350 1.00 23.12 C ATOM 70 CG ARG A 4 6.237 8.251 -5.477 1.00 63.12 C ATOM 71 CD ARG A 4 7.411 8.504 -4.544 1.00 42.44 C ATOM 72 NE ARG A 4 8.621 8.872 -5.275 1.00 2.22 N ATOM 73 CZ ARG A 4 9.709 9.367 -4.694 1.00 34.22 C ATOM 74 NH1 ARG A 4 9.737 9.551 -3.381 1.00 42.22 N ATOM 75 NH2 ARG A 4 10.771 9.677 -5.426 1.00 54.42 N ATOM 0 H ARG A 4 5.684 6.651 -4.025 1.00 12.22 H new ATOM 0 HA ARG A 4 6.504 4.891 -6.133 1.00 63.44 H new ATOM 0 HB2 ARG A 4 7.288 7.240 -7.043 1.00 23.12 H new ATOM 0 HB3 ARG A 4 5.583 6.845 -6.951 1.00 23.12 H new ATOM 0 HG2 ARG A 4 6.078 9.125 -6.108 1.00 63.12 H new ATOM 0 HG3 ARG A 4 5.329 8.111 -4.891 1.00 63.12 H new ATOM 0 HD2 ARG A 4 7.154 9.300 -3.845 1.00 42.44 H new ATOM 0 HD3 ARG A 4 7.603 7.609 -3.952 1.00 42.44 H new ATOM 0 HE ARG A 4 8.631 8.742 -6.287 1.00 2.22 H new ATOM 0 HH11 ARG A 4 8.923 9.312 -2.815 1.00 42.22 H new ATOM 0 HH12 ARG A 4 10.573 9.931 -2.937 1.00 42.22 H new ATOM 0 HH21 ARG A 4 10.753 9.536 -6.436 1.00 54.42 H new ATOM 0 HH22 ARG A 4 11.605 10.057 -4.979 1.00 54.42 H new ATOM 89 N ARG A 5 8.707 4.905 -4.314 1.00 75.03 N ATOM 90 CA ARG A 5 10.116 4.746 -3.978 1.00 62.34 C ATOM 91 C ARG A 5 10.858 4.003 -5.086 1.00 4.13 C ATOM 92 O ARG A 5 11.940 4.415 -5.506 1.00 53.11 O ATOM 93 CB ARG A 5 10.265 3.992 -2.656 1.00 22.24 C ATOM 94 CG ARG A 5 10.359 2.484 -2.821 1.00 60.12 C ATOM 95 CD ARG A 5 10.465 1.781 -1.477 1.00 14.34 C ATOM 96 NE ARG A 5 11.820 1.837 -0.935 1.00 33.11 N ATOM 97 CZ ARG A 5 12.138 1.436 0.291 1.00 62.23 C ATOM 98 NH1 ARG A 5 11.204 0.952 1.097 1.00 33.03 N ATOM 99 NH2 ARG A 5 13.394 1.518 0.712 1.00 71.14 N ATOM 0 H ARG A 5 8.070 4.372 -3.723 1.00 75.03 H new ATOM 0 HA ARG A 5 10.553 5.739 -3.873 1.00 62.34 H new ATOM 0 HB2 ARG A 5 11.158 4.349 -2.143 1.00 22.24 H new ATOM 0 HB3 ARG A 5 9.414 4.226 -2.016 1.00 22.24 H new ATOM 0 HG2 ARG A 5 9.481 2.120 -3.355 1.00 60.12 H new ATOM 0 HG3 ARG A 5 11.228 2.237 -3.431 1.00 60.12 H new ATOM 0 HD2 ARG A 5 9.773 2.241 -0.772 1.00 14.34 H new ATOM 0 HD3 ARG A 5 10.162 0.740 -1.588 1.00 14.34 H new ATOM 0 HE ARG A 5 12.563 2.204 -1.530 1.00 33.11 H new ATOM 0 HH11 ARG A 5 10.238 0.887 0.777 1.00 33.03 H new ATOM 0 HH12 ARG A 5 11.451 0.645 2.038 1.00 33.03 H new ATOM 0 HH21 ARG A 5 14.116 1.889 0.094 1.00 71.14 H new ATOM 0 HH22 ARG A 5 13.637 1.210 1.653 1.00 71.14 H new ATOM 113 N ARG A 6 10.270 2.907 -5.553 1.00 24.31 N ATOM 114 CA ARG A 6 10.877 2.106 -6.610 1.00 34.13 C ATOM 115 C ARG A 6 10.574 2.699 -7.983 1.00 33.23 C ATOM 116 O ARG A 6 11.482 3.093 -8.715 1.00 20.25 O ATOM 117 CB ARG A 6 10.369 0.664 -6.542 1.00 12.55 C ATOM 118 CG ARG A 6 10.772 -0.064 -5.270 1.00 43.10 C ATOM 119 CD ARG A 6 12.253 -0.410 -5.272 1.00 42.42 C ATOM 120 NE ARG A 6 12.505 -1.744 -4.734 1.00 54.13 N ATOM 121 CZ ARG A 6 12.231 -2.865 -5.392 1.00 60.12 C ATOM 122 NH1 ARG A 6 11.701 -2.813 -6.606 1.00 54.42 N ATOM 123 NH2 ARG A 6 12.489 -4.042 -4.836 1.00 15.11 N ATOM 0 H ARG A 6 9.374 2.553 -5.217 1.00 24.31 H new ATOM 0 HA ARG A 6 11.957 2.111 -6.461 1.00 34.13 H new ATOM 0 HB2 ARG A 6 9.282 0.667 -6.620 1.00 12.55 H new ATOM 0 HB3 ARG A 6 10.749 0.113 -7.402 1.00 12.55 H new ATOM 0 HG2 ARG A 6 10.544 0.559 -4.405 1.00 43.10 H new ATOM 0 HG3 ARG A 6 10.184 -0.976 -5.170 1.00 43.10 H new ATOM 0 HD2 ARG A 6 12.637 -0.351 -6.290 1.00 42.42 H new ATOM 0 HD3 ARG A 6 12.798 0.327 -4.683 1.00 42.42 H new ATOM 0 HE ARG A 6 12.914 -1.819 -3.802 1.00 54.13 H new ATOM 0 HH11 ARG A 6 11.502 -1.910 -7.038 1.00 54.42 H new ATOM 0 HH12 ARG A 6 11.492 -3.676 -7.109 1.00 54.42 H new ATOM 0 HH21 ARG A 6 12.898 -4.086 -3.903 1.00 15.11 H new ATOM 0 HH22 ARG A 6 12.278 -4.902 -5.342 1.00 15.11 H new ATOM 137 N PHE A 7 9.291 2.758 -8.326 1.00 3.51 N ATOM 138 CA PHE A 7 8.868 3.302 -9.611 1.00 63.34 C ATOM 139 C PHE A 7 7.675 4.237 -9.441 1.00 33.24 C ATOM 140 O PHE A 7 7.824 5.459 -9.444 1.00 34.23 O ATOM 141 CB PHE A 7 8.509 2.168 -10.575 1.00 11.34 C ATOM 142 CG PHE A 7 7.480 1.220 -10.027 1.00 45.35 C ATOM 143 CD1 PHE A 7 7.624 0.677 -8.761 1.00 11.10 C ATOM 144 CD2 PHE A 7 6.370 0.872 -10.780 1.00 64.21 C ATOM 145 CE1 PHE A 7 6.679 -0.195 -8.254 1.00 61.43 C ATOM 146 CE2 PHE A 7 5.422 0.000 -10.279 1.00 3.34 C ATOM 147 CZ PHE A 7 5.577 -0.535 -9.015 1.00 3.03 C ATOM 0 H PHE A 7 8.527 2.436 -7.732 1.00 3.51 H new ATOM 0 HA PHE A 7 9.698 3.874 -10.026 1.00 63.34 H new ATOM 0 HB2 PHE A 7 8.138 2.597 -11.506 1.00 11.34 H new ATOM 0 HB3 PHE A 7 9.413 1.610 -10.819 1.00 11.34 H new ATOM 0 HD1 PHE A 7 8.485 0.938 -8.163 1.00 11.10 H new ATOM 0 HD2 PHE A 7 6.244 1.287 -11.769 1.00 64.21 H new ATOM 0 HE1 PHE A 7 6.802 -0.610 -7.264 1.00 61.43 H new ATOM 0 HE2 PHE A 7 4.561 -0.263 -10.875 1.00 3.34 H new ATOM 0 HZ PHE A 7 4.838 -1.218 -8.622 1.00 3.03 H new ATOM 157 N VAL A 8 6.490 3.653 -9.292 1.00 53.11 N ATOM 158 CA VAL A 8 5.270 4.433 -9.119 1.00 72.44 C ATOM 159 C VAL A 8 4.442 3.907 -7.952 1.00 62.20 C ATOM 160 O VAL A 8 3.321 4.358 -7.718 1.00 41.54 O ATOM 161 CB VAL A 8 4.407 4.415 -10.395 1.00 70.32 C ATOM 162 CG1 VAL A 8 5.142 3.714 -11.528 1.00 4.34 C ATOM 163 CG2 VAL A 8 3.068 3.745 -10.123 1.00 44.23 C ATOM 0 H VAL A 8 6.349 2.643 -9.288 1.00 53.11 H new ATOM 0 HA VAL A 8 5.577 5.458 -8.910 1.00 72.44 H new ATOM 0 HB VAL A 8 4.218 5.445 -10.699 1.00 70.32 H new ATOM 0 HG11 VAL A 8 4.517 3.711 -12.421 1.00 4.34 H new ATOM 0 HG12 VAL A 8 6.073 4.241 -11.739 1.00 4.34 H new ATOM 0 HG13 VAL A 8 5.364 2.687 -11.237 1.00 4.34 H new ATOM 0 HG21 VAL A 8 2.471 3.741 -11.035 1.00 44.23 H new ATOM 0 HG22 VAL A 8 3.235 2.719 -9.794 1.00 44.23 H new ATOM 0 HG23 VAL A 8 2.538 4.294 -9.345 1.00 44.23 H new ATOM 173 N VAL A 9 5.003 2.949 -7.220 1.00 72.04 N ATOM 174 CA VAL A 9 4.318 2.362 -6.075 1.00 73.21 C ATOM 175 C VAL A 9 3.650 3.436 -5.224 1.00 2.20 C ATOM 176 O VAL A 9 2.950 3.133 -4.259 1.00 60.41 O ATOM 177 CB VAL A 9 5.289 1.554 -5.194 1.00 33.02 C ATOM 178 CG1 VAL A 9 4.970 0.069 -5.271 1.00 23.40 C ATOM 179 CG2 VAL A 9 6.729 1.821 -5.605 1.00 53.12 C ATOM 0 H VAL A 9 5.930 2.563 -7.400 1.00 72.04 H new ATOM 0 HA VAL A 9 3.556 1.691 -6.472 1.00 73.21 H new ATOM 0 HB VAL A 9 5.166 1.874 -4.159 1.00 33.02 H new ATOM 0 HG11 VAL A 9 5.666 -0.486 -4.642 1.00 23.40 H new ATOM 0 HG12 VAL A 9 3.951 -0.103 -4.923 1.00 23.40 H new ATOM 0 HG13 VAL A 9 5.063 -0.270 -6.303 1.00 23.40 H new ATOM 0 HG21 VAL A 9 7.401 1.242 -4.972 1.00 53.12 H new ATOM 0 HG22 VAL A 9 6.870 1.530 -6.646 1.00 53.12 H new ATOM 0 HG23 VAL A 9 6.949 2.883 -5.492 1.00 53.12 H new ATOM 189 N GLY A 10 3.872 4.695 -5.589 1.00 50.40 N ATOM 190 CA GLY A 10 3.285 5.797 -4.849 1.00 33.23 C ATOM 191 C GLY A 10 1.871 5.499 -4.391 1.00 55.12 C ATOM 192 O GLY A 10 1.398 6.065 -3.405 1.00 52.24 O ATOM 0 H GLY A 10 4.448 4.972 -6.384 1.00 50.40 H new ATOM 0 HA2 GLY A 10 3.906 6.019 -3.981 1.00 33.23 H new ATOM 0 HA3 GLY A 10 3.281 6.689 -5.475 1.00 33.23 H new ATOM 196 N ARG A 11 1.193 4.610 -5.109 1.00 72.44 N ATOM 197 CA ARG A 11 -0.177 4.240 -4.773 1.00 42.22 C ATOM 198 C ARG A 11 -0.314 2.727 -4.636 1.00 24.30 C ATOM 199 O ARG A 11 -0.511 2.019 -5.624 1.00 42.42 O ATOM 200 CB ARG A 11 -1.143 4.756 -5.841 1.00 74.30 C ATOM 201 CG ARG A 11 -0.453 5.233 -7.108 1.00 41.21 C ATOM 202 CD ARG A 11 -1.346 5.064 -8.327 1.00 72.30 C ATOM 203 NE ARG A 11 -1.784 3.681 -8.497 1.00 64.20 N ATOM 204 CZ ARG A 11 -2.730 3.309 -9.352 1.00 45.04 C ATOM 205 NH1 ARG A 11 -3.334 4.213 -10.112 1.00 25.43 N ATOM 206 NH2 ARG A 11 -3.073 2.031 -9.450 1.00 24.12 N ATOM 0 H ARG A 11 1.570 4.132 -5.928 1.00 72.44 H new ATOM 0 HA ARG A 11 -0.426 4.698 -3.816 1.00 42.22 H new ATOM 0 HB2 ARG A 11 -1.846 3.963 -6.097 1.00 74.30 H new ATOM 0 HB3 ARG A 11 -1.727 5.577 -5.424 1.00 74.30 H new ATOM 0 HG2 ARG A 11 -0.177 6.282 -7.000 1.00 41.21 H new ATOM 0 HG3 ARG A 11 0.471 4.674 -7.253 1.00 41.21 H new ATOM 0 HD2 ARG A 11 -2.218 5.711 -8.230 1.00 72.30 H new ATOM 0 HD3 ARG A 11 -0.807 5.386 -9.218 1.00 72.30 H new ATOM 0 HE ARG A 11 -1.339 2.961 -7.928 1.00 64.20 H new ATOM 0 HH11 ARG A 11 -3.072 5.196 -10.041 1.00 25.43 H new ATOM 0 HH12 ARG A 11 -4.060 3.925 -10.768 1.00 25.43 H new ATOM 0 HH21 ARG A 11 -2.610 1.333 -8.868 1.00 24.12 H new ATOM 0 HH22 ARG A 11 -3.800 1.747 -10.107 1.00 24.12 H new