USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 106 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 : B 10 SER OG : rot -110:sc= 0.0497 USER MOD ----------------------------------------------------------------- ATOM 36 N PRO B 9 3.718 4.239 -0.187 1.00 0.00 N ATOM 37 CA PRO B 9 3.155 3.006 0.375 1.00 0.00 C ATOM 38 C PRO B 9 3.812 1.715 -0.122 1.00 0.00 C ATOM 39 O PRO B 9 4.296 1.620 -1.247 1.00 0.00 O ATOM 40 CB PRO B 9 1.658 3.039 0.062 1.00 0.00 C ATOM 41 CG PRO B 9 1.502 3.985 -1.122 1.00 0.00 C ATOM 42 CD PRO B 9 2.753 4.850 -1.089 1.00 0.00 C ATOM 0 HA PRO B 9 3.350 2.984 1.447 1.00 0.00 H new ATOM 0 HB2 PRO B 9 1.287 2.043 -0.182 1.00 0.00 H new ATOM 0 HB3 PRO B 9 1.087 3.390 0.921 1.00 0.00 H new ATOM 0 HG2 PRO B 9 1.424 3.436 -2.060 1.00 0.00 H new ATOM 0 HG3 PRO B 9 0.600 4.589 -1.030 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.176 4.941 -2.089 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.507 5.858 -0.754 1.00 0.00 H new ATOM 50 N SER B 10 3.802 0.729 0.781 1.00 0.00 N ATOM 51 CA SER B 10 4.524 -0.536 0.720 1.00 0.00 C ATOM 52 C SER B 10 3.952 -1.648 -0.134 1.00 0.00 C ATOM 53 O SER B 10 4.623 -2.645 -0.315 1.00 0.00 O ATOM 54 CB SER B 10 4.733 -1.052 2.155 1.00 0.00 C ATOM 55 OG SER B 10 3.548 -0.988 2.916 1.00 0.00 O ATOM 0 H SER B 10 3.247 0.805 1.634 1.00 0.00 H new ATOM 0 HA SER B 10 5.450 -0.282 0.205 1.00 0.00 H new ATOM 0 HB2 SER B 10 5.088 -2.082 2.122 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.510 -0.463 2.643 1.00 0.00 H new ATOM 0 HG SER B 10 3.636 -0.292 3.600 1.00 0.00 H new ATOM 61 N GLY B 11 2.751 -1.506 -0.656 1.00 0.00 N ATOM 62 CA GLY B 11 1.981 -2.583 -1.280 1.00 0.00 C ATOM 63 C GLY B 11 1.316 -3.490 -0.229 1.00 0.00 C ATOM 64 O GLY B 11 0.133 -3.773 -0.384 1.00 0.00 O ATOM 0 H GLY B 11 2.261 -0.612 -0.662 1.00 0.00 H new ATOM 0 HA2 GLY B 11 1.216 -2.155 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.637 -3.180 -1.913 1.00 0.00 H new ATOM 68 N ALA B 12 2.013 -3.956 0.832 1.00 0.00 N ATOM 69 CA ALA B 12 1.395 -4.503 2.040 1.00 0.00 C ATOM 70 C ALA B 12 0.427 -3.476 2.660 1.00 0.00 C ATOM 71 O ALA B 12 -0.421 -3.840 3.470 1.00 0.00 O ATOM 72 CB ALA B 12 2.488 -4.892 3.047 1.00 0.00 C ATOM 0 H ALA B 12 3.032 -3.958 0.864 1.00 0.00 H new ATOM 0 HA ALA B 12 0.823 -5.393 1.778 1.00 0.00 H new ATOM 0 HB1 ALA B 12 2.026 -5.299 3.946 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.141 -5.643 2.603 1.00 0.00 H new ATOM 0 HB3 ALA B 12 3.073 -4.010 3.307 1.00 0.00 H new ATOM 78 N GLU B 13 0.550 -2.191 2.279 1.00 0.00 N ATOM 79 CA GLU B 13 -0.315 -1.094 2.615 1.00 0.00 C ATOM 80 C GLU B 13 -1.694 -1.309 2.019 1.00 0.00 C ATOM 81 O GLU B 13 -2.666 -1.138 2.744 1.00 0.00 O ATOM 82 CB GLU B 13 0.306 0.218 2.117 1.00 0.00 C ATOM 83 CG GLU B 13 -0.021 1.376 3.070 1.00 0.00 C ATOM 84 CD GLU B 13 1.083 1.616 4.103 1.00 0.00 C ATOM 85 OE1 GLU B 13 2.207 1.956 3.668 1.00 0.00 O ATOM 86 OE2 GLU B 13 0.790 1.456 5.307 1.00 0.00 O ATOM 0 H GLU B 13 1.322 -1.892 1.683 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.427 -1.037 3.698 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.387 0.105 2.034 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.068 0.446 1.119 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.176 2.286 2.491 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.957 1.164 3.586 1.00 0.00 H new ATOM 93 N ARG B 14 -1.801 -1.676 0.731 1.00 0.00 N ATOM 94 CA ARG B 14 -3.092 -2.013 0.161 1.00 0.00 C ATOM 95 C ARG B 14 -3.758 -3.186 0.898 1.00 0.00 C ATOM 96 O ARG B 14 -4.985 -3.281 0.934 1.00 0.00 O ATOM 97 CB ARG B 14 -2.902 -2.427 -1.282 1.00 0.00 C ATOM 98 CG ARG B 14 -2.595 -1.284 -2.257 1.00 0.00 C ATOM 99 CD ARG B 14 -2.372 -1.966 -3.593 1.00 0.00 C ATOM 100 NE ARG B 14 -3.589 -2.691 -4.008 1.00 0.00 N ATOM 101 CZ ARG B 14 -4.498 -2.353 -4.931 1.00 0.00 C ATOM 102 NH1 ARG B 14 -4.271 -1.383 -5.816 1.00 0.00 N ATOM 103 NH2 ARG B 14 -5.660 -3.008 -4.962 1.00 0.00 N ATOM 0 H ARG B 14 -1.016 -1.743 0.083 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.729 -1.133 0.250 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -2.090 -3.152 -1.331 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -3.805 -2.937 -1.618 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -3.421 -0.574 -2.308 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -1.713 -0.725 -1.946 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -2.107 -1.225 -4.347 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -1.535 -2.660 -3.519 1.00 0.00 H new ATOM 0 HE ARG B 14 -3.761 -3.572 -3.524 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -3.386 -0.876 -5.802 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -4.982 -1.147 -6.508 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -5.844 -3.753 -4.290 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -6.364 -2.764 -5.658 1.00 0.00 H new ATOM 117 N ARG B 15 -2.938 -4.069 1.481 1.00 0.00 N ATOM 118 CA ARG B 15 -3.358 -5.196 2.300 1.00 0.00 C ATOM 119 C ARG B 15 -3.720 -4.780 3.747 1.00 0.00 C ATOM 120 O ARG B 15 -4.350 -5.594 4.421 1.00 0.00 O ATOM 121 CB ARG B 15 -2.293 -6.309 2.201 1.00 0.00 C ATOM 122 CG ARG B 15 -2.515 -7.287 1.028 1.00 0.00 C ATOM 123 CD ARG B 15 -2.842 -6.676 -0.332 1.00 0.00 C ATOM 124 NE ARG B 15 -1.669 -6.106 -0.991 1.00 0.00 N ATOM 125 CZ ARG B 15 -1.647 -5.833 -2.302 1.00 0.00 C ATOM 126 NH1 ARG B 15 -2.766 -5.866 -3.034 1.00 0.00 N ATOM 127 NH2 ARG B 15 -0.500 -5.524 -2.891 1.00 0.00 N ATOM 0 H ARG B 15 -1.924 -4.009 1.387 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.294 -5.601 1.914 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.310 -5.849 2.096 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.283 -6.873 3.134 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.617 -7.895 0.919 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -3.326 -7.963 1.299 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -3.278 -7.441 -0.974 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -3.596 -5.899 -0.205 1.00 0.00 H new ATOM 0 HE ARG B 15 -0.838 -5.909 -0.433 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -3.656 -6.102 -2.595 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -2.729 -5.655 -4.031 1.00 0.00 H new ATOM 0 HH21 ARG B 15 0.362 -5.495 -2.346 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.479 -5.315 -3.889 1.00 0.00 H new ATOM 141 N ARG B 16 -3.357 -3.571 4.243 1.00 0.00 N ATOM 142 CA ARG B 16 -3.924 -3.036 5.511 1.00 0.00 C ATOM 143 C ARG B 16 -4.871 -1.816 5.371 1.00 0.00 C ATOM 144 O ARG B 16 -5.359 -1.300 6.371 1.00 0.00 O ATOM 145 CB ARG B 16 -2.849 -2.678 6.547 1.00 0.00 C ATOM 146 CG ARG B 16 -1.975 -3.838 7.049 1.00 0.00 C ATOM 147 CD ARG B 16 -0.659 -3.249 7.565 1.00 0.00 C ATOM 148 NE ARG B 16 0.103 -2.785 6.398 1.00 0.00 N ATOM 149 CZ ARG B 16 1.182 -2.005 6.328 1.00 0.00 C ATOM 150 NH1 ARG B 16 1.871 -1.588 7.389 1.00 0.00 N ATOM 151 NH2 ARG B 16 1.575 -1.632 5.116 1.00 0.00 N ATOM 0 H ARG B 16 -2.683 -2.953 3.792 1.00 0.00 H new ATOM 0 HA ARG B 16 -4.525 -3.879 5.852 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.196 -1.920 6.115 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -3.340 -2.223 7.407 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.485 -4.384 7.842 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.785 -4.548 6.244 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.851 -2.424 8.251 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.094 -3.999 8.119 1.00 0.00 H new ATOM 0 HE ARG B 16 -0.249 -3.111 5.498 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.581 -1.865 8.327 1.00 0.00 H new ATOM 0 HH12 ARG B 16 2.689 -0.992 7.264 1.00 0.00 H new ATOM 0 HH21 ARG B 16 1.057 -1.942 4.294 1.00 0.00 H new ATOM 0 HH22 ARG B 16 2.395 -1.035 5.007 1.00 0.00 H new ATOM 165 N ARG B 17 -5.146 -1.339 4.159 1.00 0.00 N ATOM 166 CA ARG B 17 -6.042 -0.212 3.825 1.00 0.00 C ATOM 167 C ARG B 17 -7.442 -0.436 4.408 1.00 0.00 C ATOM 168 O ARG B 17 -8.040 0.406 5.071 1.00 0.00 O ATOM 169 CB ARG B 17 -6.169 -0.157 2.287 1.00 0.00 C ATOM 170 CG ARG B 17 -5.632 1.061 1.544 1.00 0.00 C ATOM 171 CD ARG B 17 -4.265 1.555 1.996 1.00 0.00 C ATOM 172 NE ARG B 17 -3.356 1.698 0.836 1.00 0.00 N ATOM 173 CZ ARG B 17 -2.823 2.772 0.223 1.00 0.00 C ATOM 174 NH1 ARG B 17 -2.968 4.033 0.643 1.00 0.00 N ATOM 175 NH2 ARG B 17 -2.103 2.560 -0.881 1.00 0.00 N ATOM 0 H ARG B 17 -4.727 -1.749 3.324 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.631 0.710 4.236 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.667 -1.036 1.884 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -7.226 -0.253 2.041 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -5.580 0.823 0.482 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -6.348 1.876 1.653 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -4.368 2.513 2.505 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -3.839 0.856 2.716 1.00 0.00 H new ATOM 0 HE ARG B 17 -3.079 0.809 0.420 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -3.513 4.232 1.482 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.533 4.796 0.125 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.973 1.611 -1.231 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.682 3.347 -1.375 1.00 0.00 H new ATOM 189 N ARG B 18 -7.934 -1.632 4.119 1.00 0.00 N ATOM 190 CA ARG B 18 -9.201 -2.203 4.564 1.00 0.00 C ATOM 191 C ARG B 18 -9.239 -2.475 6.078 1.00 0.00 C ATOM 192 O ARG B 18 -10.311 -2.538 6.675 1.00 0.00 O ATOM 193 CB ARG B 18 -9.464 -3.465 3.731 1.00 0.00 C ATOM 194 CG ARG B 18 -8.327 -4.514 3.777 1.00 0.00 C ATOM 195 CD ARG B 18 -8.897 -5.932 3.743 1.00 0.00 C ATOM 196 NE ARG B 18 -9.570 -6.138 5.028 1.00 0.00 N ATOM 197 CZ ARG B 18 -10.127 -7.230 5.559 1.00 0.00 C ATOM 198 NH1 ARG B 18 -10.364 -8.343 4.859 1.00 0.00 N ATOM 199 NH2 ARG B 18 -10.444 -7.168 6.851 1.00 0.00 N ATOM 0 H ARG B 18 -7.420 -2.279 3.522 1.00 0.00 H new ATOM 0 HA ARG B 18 -10.001 -1.480 4.402 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -10.385 -3.931 4.082 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -9.629 -3.172 2.694 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.655 -4.367 2.931 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -7.735 -4.376 4.682 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.596 -6.050 2.915 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.104 -6.666 3.598 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.622 -5.307 5.617 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.117 -8.386 3.870 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -10.792 -9.150 5.313 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -10.259 -6.317 7.381 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -10.872 -7.972 7.310 1.00 0.00 H new ATOM 213 N ALA B 19 -8.055 -2.632 6.674 1.00 0.00 N ATOM 214 CA ALA B 19 -7.780 -2.725 8.096 1.00 0.00 C ATOM 215 C ALA B 19 -7.549 -1.347 8.765 1.00 0.00 C ATOM 216 O ALA B 19 -7.415 -1.296 9.987 1.00 0.00 O ATOM 217 CB ALA B 19 -6.598 -3.699 8.246 1.00 0.00 C ATOM 0 H ALA B 19 -7.199 -2.702 6.123 1.00 0.00 H new ATOM 0 HA ALA B 19 -8.648 -3.107 8.633 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -6.347 -3.807 9.301 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -6.873 -4.671 7.837 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -5.735 -3.310 7.706 1.00 0.00 H new ATOM 223 N ALA B 20 -7.503 -0.238 8.003 1.00 0.00 N ATOM 224 CA ALA B 20 -7.530 1.136 8.521 1.00 0.00 C ATOM 225 C ALA B 20 -8.936 1.740 8.549 1.00 0.00 C ATOM 226 O ALA B 20 -9.220 2.597 9.385 1.00 0.00 O ATOM 227 CB ALA B 20 -6.726 2.058 7.598 1.00 0.00 C ATOM 0 H ALA B 20 -7.445 -0.278 6.985 1.00 0.00 H new ATOM 0 HA ALA B 20 -7.125 1.071 9.531 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -6.751 3.075 7.989 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -5.693 1.713 7.549 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -7.162 2.042 6.599 1.00 0.00 H new ATOM 233 N ALA B 21 -9.805 1.294 7.638 1.00 0.00 N ATOM 234 CA ALA B 21 -11.003 2.029 7.273 1.00 0.00 C ATOM 235 C ALA B 21 -12.270 1.668 8.059 1.00 0.00 C ATOM 236 O ALA B 21 -12.983 2.578 8.480 1.00 0.00 O ATOM 237 CB ALA B 21 -11.167 1.873 5.773 1.00 0.00 C ATOM 0 H ALA B 21 -9.691 0.413 7.137 1.00 0.00 H new ATOM 0 HA ALA B 21 -10.868 3.074 7.552 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -12.058 2.410 5.447 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -10.292 2.281 5.267 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.269 0.816 5.526 1.00 0.00 H new