USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -143:sc= -0.349 (180deg=-1.97!) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.177 4.379 4.159 1.00 21.44 N ATOM 26 CA ARG A 3 3.595 5.763 4.342 1.00 45.14 C ATOM 27 C ARG A 3 4.696 5.864 5.393 1.00 20.23 C ATOM 28 O ARG A 3 4.847 4.980 6.236 1.00 23.22 O ATOM 29 CB ARG A 3 2.402 6.629 4.752 1.00 32.32 C ATOM 30 CG ARG A 3 1.787 6.225 6.082 1.00 11.41 C ATOM 31 CD ARG A 3 0.765 7.248 6.556 1.00 21.52 C ATOM 32 NE ARG A 3 1.395 8.498 6.971 1.00 5.50 N ATOM 33 CZ ARG A 3 0.796 9.405 7.735 1.00 63.21 C ATOM 34 NH1 ARG A 3 -0.441 9.201 8.165 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 1.435 10.519 8.070 1.00 41.23 N ATOM 0 HA ARG A 3 3.989 6.126 3.393 1.00 45.14 H new ATOM 0 HB2 ARG A 3 2.722 7.670 4.810 1.00 32.32 H new ATOM 0 HB3 ARG A 3 1.639 6.573 3.976 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.309 5.251 5.982 1.00 11.41 H new ATOM 0 HG3 ARG A 3 2.572 6.120 6.830 1.00 11.41 H new ATOM 0 HD2 ARG A 3 0.054 7.449 5.754 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.197 6.834 7.389 1.00 21.52 H new ATOM 0 HE ARG A 3 2.347 8.685 6.657 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -0.935 8.346 7.909 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -0.899 9.899 8.751 1.00 11.31 H new ATOM 0 HH21 ARG A 3 2.387 10.680 7.741 1.00 41.23 H new ATOM 0 HH22 ARG A 3 0.974 11.215 8.657 1.00 41.23 H new ATOM 49 N ARG A 4 5.463 6.947 5.336 1.00 21.00 N ATOM 50 CA ARG A 4 6.552 7.163 6.283 1.00 71.20 C ATOM 51 C ARG A 4 6.303 8.414 7.121 1.00 23.23 C ATOM 52 O ARG A 4 6.424 9.537 6.630 1.00 12.35 O ATOM 53 CB ARG A 4 7.883 7.290 5.540 1.00 52.12 C ATOM 54 CG ARG A 4 9.084 6.858 6.367 1.00 2.45 C ATOM 55 CD ARG A 4 10.305 6.621 5.493 1.00 74.43 C ATOM 56 NE ARG A 4 11.491 6.300 6.283 1.00 35.11 N ATOM 57 CZ ARG A 4 12.693 6.099 5.755 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.869 6.186 4.444 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.723 5.810 6.542 1.00 3.13 N ATOM 0 H ARG A 4 5.351 7.689 4.645 1.00 21.00 H new ATOM 0 HA ARG A 4 6.597 6.303 6.951 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.842 6.688 4.632 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.019 8.326 5.230 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.310 7.623 7.110 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.843 5.946 6.912 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.101 5.806 4.799 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.499 7.510 4.893 1.00 74.43 H new ATOM 0 HE ARG A 4 11.391 6.226 7.295 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.080 6.408 3.837 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.794 6.031 4.042 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.591 5.743 7.551 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.646 5.655 6.137 1.00 3.13 H new ATOM 73 N LEU A 5 5.955 8.213 8.387 1.00 74.21 N ATOM 74 CA LEU A 5 5.690 9.324 9.294 1.00 21.02 C ATOM 75 C LEU A 5 6.506 9.189 10.574 1.00 13.34 C ATOM 76 O LEU A 5 6.523 8.131 11.205 1.00 43.32 O ATOM 77 CB LEU A 5 4.199 9.387 9.631 1.00 32.32 C ATOM 78 CG LEU A 5 3.782 10.466 10.631 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.571 11.796 9.923 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.519 10.048 11.371 1.00 23.04 C ATOM 0 H LEU A 5 5.850 7.290 8.809 1.00 74.21 H new ATOM 0 HA LEU A 5 5.984 10.247 8.794 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.644 9.543 8.706 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.895 8.417 10.025 1.00 32.32 H new ATOM 0 HG LEU A 5 4.583 10.588 11.360 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.275 12.552 10.650 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.499 12.102 9.439 1.00 52.03 H new ATOM 0 HD13 LEU A 5 2.788 11.688 9.172 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.237 10.828 12.078 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.711 9.898 10.655 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.704 9.119 11.910 1.00 23.04 H new ATOM 92 N CYS A 6 7.183 10.268 10.954 1.00 70.23 N ATOM 93 CA CYS A 6 8.001 10.272 12.161 1.00 11.24 C ATOM 94 C CYS A 6 7.412 11.205 13.215 1.00 71.41 C ATOM 95 O CYS A 6 7.194 12.389 12.959 1.00 1.24 O ATOM 96 CB CYS A 6 9.433 10.697 11.830 1.00 44.43 C ATOM 97 SG CYS A 6 10.235 9.678 10.550 1.00 5.11 S ATOM 0 H CYS A 6 7.181 11.151 10.443 1.00 70.23 H new ATOM 0 HA CYS A 6 8.014 9.260 12.565 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.425 11.736 11.500 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.032 10.656 12.740 1.00 44.43 H new ATOM 102 N TYR A 7 7.158 10.663 14.401 1.00 72.31 N ATOM 103 CA TYR A 7 6.592 11.446 15.494 1.00 41.52 C ATOM 104 C TYR A 7 7.389 11.244 16.779 1.00 24.10 C ATOM 105 O TYR A 7 7.787 10.125 17.106 1.00 1.14 O ATOM 106 CB TYR A 7 5.129 11.060 15.721 1.00 34.42 C ATOM 107 CG TYR A 7 4.263 12.213 16.176 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.217 13.401 15.457 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.490 12.113 17.328 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.428 14.457 15.871 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.697 13.164 17.747 1.00 71.34 C ATOM 112 CZ TYR A 7 2.669 14.334 17.016 1.00 34.11 C ATOM 113 OH TYR A 7 1.881 15.382 17.431 1.00 64.40 O ATOM 0 H TYR A 7 7.335 9.685 14.630 1.00 72.31 H new ATOM 0 HA TYR A 7 6.644 12.499 15.218 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.721 10.653 14.796 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.083 10.266 16.466 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.808 13.501 14.559 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.510 11.200 17.904 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.406 15.374 15.301 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.101 13.070 18.643 1.00 71.34 H new ATOM 0 HH TYR A 7 1.410 15.132 18.253 1.00 64.40 H new ATOM 123 N LYS A 8 7.617 12.333 17.503 1.00 12.34 N ATOM 124 CA LYS A 8 8.365 12.278 18.754 1.00 43.21 C ATOM 125 C LYS A 8 9.700 11.569 18.559 1.00 54.23 C ATOM 126 O LYS A 8 10.114 10.766 19.396 1.00 12.21 O ATOM 127 CB LYS A 8 7.546 11.561 19.830 1.00 55.33 C ATOM 128 CG LYS A 8 6.105 12.034 19.914 1.00 31.14 C ATOM 129 CD LYS A 8 5.331 11.276 20.980 1.00 0.33 C ATOM 130 CE LYS A 8 5.537 11.888 22.358 1.00 62.13 C ATOM 131 NZ LYS A 8 6.801 11.418 22.990 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.295 13.266 17.246 1.00 12.34 H new ATOM 0 HA LYS A 8 8.561 13.301 19.077 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.557 10.490 19.629 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.025 11.709 20.798 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.084 13.101 20.137 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.620 11.901 18.947 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.269 11.281 20.733 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.651 10.234 20.992 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.555 12.975 22.274 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.693 11.632 22.999 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 6.653 11.295 24.012 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 7.083 10.510 22.569 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 7.551 12.121 22.831 1.00 4.24 H new ATOM 145 N GLN A 9 10.369 11.871 17.451 1.00 41.24 N ATOM 146 CA GLN A 9 11.659 11.262 17.148 1.00 21.41 C ATOM 147 C GLN A 9 11.520 9.753 16.967 1.00 23.11 C ATOM 148 O GLN A 9 12.405 8.988 17.348 1.00 75.51 O ATOM 149 CB GLN A 9 12.663 11.562 18.262 1.00 12.21 C ATOM 150 CG GLN A 9 12.701 13.026 18.670 1.00 43.25 C ATOM 151 CD GLN A 9 13.562 13.270 19.892 1.00 4.43 C ATOM 152 OE1 GLN A 9 13.969 12.331 20.578 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.848 14.537 20.172 1.00 52.14 N ATOM 0 H GLN A 9 10.039 12.533 16.749 1.00 41.24 H new ATOM 0 HA GLN A 9 12.024 11.690 16.214 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.416 10.957 19.134 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.657 11.259 17.935 1.00 12.21 H new ATOM 0 HG2 GLN A 9 13.080 13.621 17.839 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.686 13.369 18.871 1.00 43.25 H new ATOM 0 HE21 GLN A 9 13.490 15.284 19.577 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.425 14.762 20.982 1.00 52.14 H new ATOM 162 N ARG A 10 10.402 9.335 16.380 1.00 40.52 N ATOM 163 CA ARG A 10 10.147 7.918 16.150 1.00 3.44 C ATOM 164 C ARG A 10 9.467 7.701 14.801 1.00 75.40 C ATOM 165 O ARG A 10 8.366 8.197 14.562 1.00 73.13 O ATOM 166 CB ARG A 10 9.276 7.346 17.269 1.00 15.33 C ATOM 167 CG ARG A 10 9.192 5.828 17.261 1.00 74.13 C ATOM 168 CD ARG A 10 8.078 5.327 18.168 1.00 12.41 C ATOM 169 NE ARG A 10 8.499 5.253 19.563 1.00 12.21 N ATOM 170 CZ ARG A 10 9.376 4.366 20.021 1.00 44.43 C ATOM 171 NH1 ARG A 10 9.921 3.482 19.197 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 9.708 4.363 21.306 1.00 23.33 N ATOM 0 H ARG A 10 9.661 9.956 16.056 1.00 40.52 H new ATOM 0 HA ARG A 10 11.105 7.398 16.144 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.672 7.674 18.230 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.270 7.757 17.181 1.00 15.33 H new ATOM 0 HG2 ARG A 10 9.020 5.477 16.243 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.144 5.408 17.586 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.217 5.990 18.084 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.755 4.341 17.834 1.00 12.41 H new ATOM 0 HE ARG A 10 8.098 5.919 20.223 1.00 12.21 H new ATOM 0 HH11 ARG A 10 9.667 3.482 18.209 1.00 55.44 H new ATOM 0 HH12 ARG A 10 10.594 2.802 19.551 1.00 55.44 H new ATOM 0 HH21 ARG A 10 9.290 5.042 21.942 1.00 23.33 H new ATOM 0 HH22 ARG A 10 10.381 3.682 21.657 1.00 23.33 H new ATOM 186 N CYS A 11 10.131 6.958 13.922 1.00 0.22 N ATOM 187 CA CYS A 11 9.593 6.675 12.597 1.00 35.35 C ATOM 188 C CYS A 11 8.960 5.288 12.551 1.00 32.42 C ATOM 189 O CYS A 11 9.511 4.325 13.086 1.00 54.35 O ATOM 190 CB CYS A 11 10.696 6.780 11.542 1.00 14.30 C ATOM 191 SG CYS A 11 11.497 8.415 11.464 1.00 34.14 S ATOM 0 H CYS A 11 11.044 6.541 14.104 1.00 0.22 H new ATOM 0 HA CYS A 11 8.821 7.414 12.381 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.455 6.025 11.749 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.273 6.548 10.565 1.00 14.30 H new ATOM 196 N VAL A 12 7.800 5.193 11.908 1.00 41.23 N ATOM 197 CA VAL A 12 7.093 3.924 11.791 1.00 45.12 C ATOM 198 C VAL A 12 6.380 3.814 10.448 1.00 54.44 C ATOM 199 O VAL A 12 5.793 4.782 9.963 1.00 43.40 O ATOM 200 CB VAL A 12 6.063 3.747 12.922 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.763 3.436 14.237 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.197 4.991 13.053 1.00 34.31 C ATOM 0 H VAL A 12 7.331 5.980 11.460 1.00 41.23 H new ATOM 0 HA VAL A 12 7.843 3.137 11.867 1.00 45.12 H new ATOM 0 HB VAL A 12 5.416 2.906 12.673 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.020 3.314 15.025 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.337 2.515 14.135 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.434 4.255 14.495 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.475 4.849 13.857 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.827 5.851 13.280 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.668 5.166 12.116 1.00 34.31 H new ATOM 212 N THR A 13 6.433 2.628 9.850 1.00 61.42 N ATOM 213 CA THR A 13 5.791 2.391 8.562 1.00 14.20 C ATOM 214 C THR A 13 4.340 1.965 8.741 1.00 44.22 C ATOM 215 O THR A 13 4.054 0.954 9.382 1.00 64.42 O ATOM 216 CB THR A 13 6.536 1.312 7.755 1.00 42.14 C ATOM 217 OG1 THR A 13 7.933 1.342 8.067 1.00 63.43 O ATOM 218 CG2 THR A 13 6.341 1.522 6.261 1.00 14.03 C ATOM 0 H THR A 13 6.914 1.816 10.237 1.00 61.42 H new ATOM 0 HA THR A 13 5.824 3.332 8.014 1.00 14.20 H new ATOM 0 HB THR A 13 6.125 0.340 8.026 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.398 0.651 7.550 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.877 0.748 5.712 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.279 1.468 6.022 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.728 2.501 5.978 1.00 14.03 H new