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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N PRO B 9 3.332 4.438 -1.276 1.00 0.00 N ATOM 37 CA PRO B 9 2.888 3.426 -0.313 1.00 0.00 C ATOM 38 C PRO B 9 3.353 2.012 -0.645 1.00 0.00 C ATOM 39 O PRO B 9 3.116 1.497 -1.733 1.00 0.00 O ATOM 40 CB PRO B 9 1.367 3.570 -0.256 1.00 0.00 C ATOM 41 CG PRO B 9 1.028 4.130 -1.628 1.00 0.00 C ATOM 42 CD PRO B 9 2.160 5.120 -1.792 1.00 0.00 C ATOM 0 HA PRO B 9 3.340 3.592 0.665 1.00 0.00 H new ATOM 0 HB2 PRO B 9 0.877 2.613 -0.078 1.00 0.00 H new ATOM 0 HB3 PRO B 9 1.054 4.242 0.543 1.00 0.00 H new ATOM 0 HG2 PRO B 9 1.029 3.364 -2.403 1.00 0.00 H new ATOM 0 HG3 PRO B 9 0.049 4.608 -1.653 1.00 0.00 H new ATOM 0 HD2 PRO B 9 2.293 5.398 -2.838 1.00 0.00 H new ATOM 0 HD3 PRO B 9 1.963 6.039 -1.241 1.00 0.00 H new ATOM 50 N SER B 10 4.025 1.420 0.347 1.00 0.00 N ATOM 51 CA SER B 10 4.853 0.218 0.306 1.00 0.00 C ATOM 52 C SER B 10 4.201 -1.122 -0.024 1.00 0.00 C ATOM 53 O SER B 10 4.828 -2.136 0.234 1.00 0.00 O ATOM 54 CB SER B 10 5.657 0.126 1.612 1.00 0.00 C ATOM 55 OG SER B 10 6.307 1.347 1.912 1.00 0.00 O ATOM 0 H SER B 10 3.998 1.811 1.289 1.00 0.00 H new ATOM 0 HA SER B 10 5.479 0.370 -0.573 1.00 0.00 H new ATOM 0 HB2 SER B 10 4.991 -0.143 2.432 1.00 0.00 H new ATOM 0 HB3 SER B 10 6.397 -0.670 1.529 1.00 0.00 H new ATOM 0 HG SER B 10 6.808 1.254 2.749 1.00 0.00 H new ATOM 61 N GLY B 11 2.988 -1.147 -0.574 1.00 0.00 N ATOM 62 CA GLY B 11 2.217 -2.332 -0.963 1.00 0.00 C ATOM 63 C GLY B 11 1.676 -3.133 0.221 1.00 0.00 C ATOM 64 O GLY B 11 0.505 -3.515 0.185 1.00 0.00 O ATOM 0 H GLY B 11 2.482 -0.284 -0.774 1.00 0.00 H new ATOM 0 HA2 GLY B 11 1.382 -2.021 -1.591 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.848 -2.981 -1.571 1.00 0.00 H new ATOM 68 N ALA B 12 2.490 -3.394 1.261 1.00 0.00 N ATOM 69 CA ALA B 12 1.976 -3.839 2.548 1.00 0.00 C ATOM 70 C ALA B 12 0.994 -2.768 3.066 1.00 0.00 C ATOM 71 O ALA B 12 0.032 -3.109 3.739 1.00 0.00 O ATOM 72 CB ALA B 12 3.137 -4.086 3.516 1.00 0.00 C ATOM 0 H ALA B 12 3.505 -3.301 1.224 1.00 0.00 H new ATOM 0 HA ALA B 12 1.441 -4.784 2.454 1.00 0.00 H new ATOM 0 HB1 ALA B 12 2.745 -4.419 4.477 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.795 -4.853 3.107 1.00 0.00 H new ATOM 0 HB3 ALA B 12 3.699 -3.162 3.654 1.00 0.00 H new ATOM 78 N GLU B 13 1.238 -1.479 2.748 1.00 0.00 N ATOM 79 CA GLU B 13 0.397 -0.339 3.060 1.00 0.00 C ATOM 80 C GLU B 13 -0.968 -0.469 2.398 1.00 0.00 C ATOM 81 O GLU B 13 -1.997 -0.269 3.041 1.00 0.00 O ATOM 82 CB GLU B 13 1.098 0.946 2.578 1.00 0.00 C ATOM 83 CG GLU B 13 0.295 2.200 2.970 1.00 0.00 C ATOM 84 CD GLU B 13 1.144 3.356 3.505 1.00 0.00 C ATOM 85 OE1 GLU B 13 2.210 3.634 2.913 1.00 0.00 O ATOM 86 OE2 GLU B 13 0.704 3.948 4.513 1.00 0.00 O ATOM 0 H GLU B 13 2.078 -1.207 2.238 1.00 0.00 H new ATOM 0 HA GLU B 13 0.242 -0.297 4.138 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.097 1.002 3.009 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.220 0.913 1.495 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.261 2.547 2.099 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.439 1.924 3.727 1.00 0.00 H new ATOM 93 N ARG B 14 -0.966 -0.806 1.108 1.00 0.00 N ATOM 94 CA ARG B 14 -2.175 -0.966 0.344 1.00 0.00 C ATOM 95 C ARG B 14 -3.051 -2.148 0.819 1.00 0.00 C ATOM 96 O ARG B 14 -4.272 -2.083 0.683 1.00 0.00 O ATOM 97 CB ARG B 14 -1.783 -1.039 -1.115 1.00 0.00 C ATOM 98 CG ARG B 14 -0.965 0.188 -1.613 1.00 0.00 C ATOM 99 CD ARG B 14 -0.653 0.082 -3.095 1.00 0.00 C ATOM 100 NE ARG B 14 -1.854 -0.383 -3.787 1.00 0.00 N ATOM 101 CZ ARG B 14 -2.808 0.323 -4.401 1.00 0.00 C ATOM 102 NH1 ARG B 14 -2.794 1.660 -4.434 1.00 0.00 N ATOM 103 NH2 ARG B 14 -3.794 -0.354 -4.991 1.00 0.00 N ATOM 0 H ARG B 14 -0.114 -0.974 0.573 1.00 0.00 H new ATOM 0 HA ARG B 14 -2.827 -0.107 0.499 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -1.197 -1.944 -1.278 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -2.686 -1.130 -1.719 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -1.526 1.103 -1.422 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -0.035 0.261 -1.048 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -0.340 1.050 -3.487 1.00 0.00 H new ATOM 0 HD3 ARG B 14 0.172 -0.611 -3.260 1.00 0.00 H new ATOM 0 HE ARG B 14 -1.983 -1.395 -3.804 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -2.038 2.173 -3.981 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -3.539 2.166 -4.912 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -3.801 -1.374 -4.963 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -4.541 0.148 -5.470 1.00 0.00 H new ATOM 117 N ARG B 15 -2.457 -3.219 1.372 1.00 0.00 N ATOM 118 CA ARG B 15 -3.145 -4.235 2.168 1.00 0.00 C ATOM 119 C ARG B 15 -3.600 -3.739 3.551 1.00 0.00 C ATOM 120 O ARG B 15 -4.699 -4.103 3.965 1.00 0.00 O ATOM 121 CB ARG B 15 -2.233 -5.472 2.285 1.00 0.00 C ATOM 122 CG ARG B 15 -2.626 -6.606 1.330 1.00 0.00 C ATOM 123 CD ARG B 15 -3.004 -6.178 -0.094 1.00 0.00 C ATOM 124 NE ARG B 15 -1.964 -5.406 -0.786 1.00 0.00 N ATOM 125 CZ ARG B 15 -2.145 -4.719 -1.918 1.00 0.00 C ATOM 126 NH1 ARG B 15 -3.364 -4.536 -2.440 1.00 0.00 N ATOM 127 NH2 ARG B 15 -1.068 -4.219 -2.517 1.00 0.00 N ATOM 0 H ARG B 15 -1.459 -3.402 1.272 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.068 -4.493 1.649 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.203 -5.176 2.083 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.263 -5.842 3.310 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.795 -7.309 1.269 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -3.469 -7.145 1.763 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -3.231 -7.068 -0.681 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -3.916 -5.582 -0.052 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.032 -5.393 -0.371 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -4.183 -4.925 -1.972 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -3.474 -4.007 -3.305 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.144 -4.366 -2.111 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -1.166 -3.689 -3.383 1.00 0.00 H new ATOM 141 N ARG B 16 -2.799 -2.929 4.270 1.00 0.00 N ATOM 142 CA ARG B 16 -3.179 -2.420 5.601 1.00 0.00 C ATOM 143 C ARG B 16 -4.464 -1.550 5.580 1.00 0.00 C ATOM 144 O ARG B 16 -5.168 -1.481 6.584 1.00 0.00 O ATOM 145 CB ARG B 16 -2.014 -1.627 6.233 1.00 0.00 C ATOM 146 CG ARG B 16 -0.887 -2.489 6.845 1.00 0.00 C ATOM 147 CD ARG B 16 0.238 -1.667 7.518 1.00 0.00 C ATOM 148 NE ARG B 16 0.734 -0.552 6.695 1.00 0.00 N ATOM 149 CZ ARG B 16 1.991 -0.105 6.515 1.00 0.00 C ATOM 150 NH1 ARG B 16 3.081 -0.738 6.966 1.00 0.00 N ATOM 151 NH2 ARG B 16 2.162 1.037 5.848 1.00 0.00 N ATOM 0 H ARG B 16 -1.883 -2.613 3.950 1.00 0.00 H new ATOM 0 HA ARG B 16 -3.400 -3.296 6.210 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -1.581 -0.979 5.471 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -2.417 -0.979 7.011 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -1.320 -3.165 7.582 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -0.451 -3.109 6.061 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.131 -1.272 8.465 1.00 0.00 H new ATOM 0 HD3 ARG B 16 1.070 -2.331 7.752 1.00 0.00 H new ATOM 0 HE ARG B 16 0.016 -0.040 6.183 1.00 0.00 H new ATOM 0 HH11 ARG B 16 2.986 -1.614 7.480 1.00 0.00 H new ATOM 0 HH12 ARG B 16 4.006 -0.345 6.795 1.00 0.00 H new ATOM 0 HH21 ARG B 16 1.353 1.545 5.491 1.00 0.00 H new ATOM 0 HH22 ARG B 16 3.102 1.402 5.695 1.00 0.00 H new ATOM 165 N ARG B 17 -4.765 -0.893 4.451 1.00 0.00 N ATOM 166 CA ARG B 17 -5.898 0.028 4.233 1.00 0.00 C ATOM 167 C ARG B 17 -7.275 -0.631 4.363 1.00 0.00 C ATOM 168 O ARG B 17 -8.088 -0.206 5.177 1.00 0.00 O ATOM 169 CB ARG B 17 -5.802 0.638 2.830 1.00 0.00 C ATOM 170 CG ARG B 17 -4.836 1.819 2.764 1.00 0.00 C ATOM 171 CD ARG B 17 -4.594 2.164 1.294 1.00 0.00 C ATOM 172 NE ARG B 17 -3.338 2.903 1.162 1.00 0.00 N ATOM 173 CZ ARG B 17 -2.822 3.433 0.051 1.00 0.00 C ATOM 174 NH1 ARG B 17 -3.351 3.231 -1.158 1.00 0.00 N ATOM 175 NH2 ARG B 17 -1.737 4.188 0.169 1.00 0.00 N ATOM 0 H ARG B 17 -4.192 -0.994 3.613 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.819 0.781 5.017 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.479 -0.129 2.126 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.792 0.966 2.513 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -5.251 2.678 3.292 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -3.896 1.567 3.254 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -4.555 1.252 0.698 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -5.421 2.761 0.910 1.00 0.00 H new ATOM 0 HE ARG B 17 -2.795 3.027 2.016 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -4.184 2.651 -1.260 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.922 3.657 -1.980 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.324 4.347 1.088 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.316 4.609 -0.659 1.00 0.00 H new ATOM 189 N ARG B 18 -7.544 -1.669 3.565 1.00 0.00 N ATOM 190 CA ARG B 18 -8.768 -2.463 3.632 1.00 0.00 C ATOM 191 C ARG B 18 -8.867 -3.218 4.949 1.00 0.00 C ATOM 192 O ARG B 18 -9.967 -3.537 5.395 1.00 0.00 O ATOM 193 CB ARG B 18 -8.862 -3.406 2.423 1.00 0.00 C ATOM 194 CG ARG B 18 -7.680 -4.319 2.060 1.00 0.00 C ATOM 195 CD ARG B 18 -7.536 -5.640 2.821 1.00 0.00 C ATOM 196 NE ARG B 18 -8.841 -6.200 3.183 1.00 0.00 N ATOM 197 CZ ARG B 18 -9.165 -7.494 3.318 1.00 0.00 C ATOM 198 NH1 ARG B 18 -8.265 -8.460 3.116 1.00 0.00 N ATOM 199 NH2 ARG B 18 -10.411 -7.832 3.663 1.00 0.00 N ATOM 0 H ARG B 18 -6.900 -1.985 2.839 1.00 0.00 H new ATOM 0 HA ARG B 18 -9.620 -1.785 3.593 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -9.729 -4.047 2.580 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -9.075 -2.790 1.549 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.751 -4.551 0.997 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -6.761 -3.749 2.202 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -6.990 -6.356 2.207 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -6.946 -5.478 3.723 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.589 -5.528 3.352 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -7.309 -8.220 2.853 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -8.534 -9.438 3.224 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -11.111 -7.107 3.822 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -10.663 -8.815 3.767 1.00 0.00 H new ATOM 213 N ALA B 19 -7.710 -3.491 5.557 1.00 0.00 N ATOM 214 CA ALA B 19 -7.592 -4.130 6.846 1.00 0.00 C ATOM 215 C ALA B 19 -7.715 -3.130 8.012 1.00 0.00 C ATOM 216 O ALA B 19 -7.542 -3.505 9.171 1.00 0.00 O ATOM 217 CB ALA B 19 -6.257 -4.889 6.839 1.00 0.00 C ATOM 0 H ALA B 19 -6.807 -3.261 5.142 1.00 0.00 H new ATOM 0 HA ALA B 19 -8.415 -4.825 7.010 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -6.119 -5.392 7.796 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -6.263 -5.628 6.038 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -5.440 -4.186 6.678 1.00 0.00 H new ATOM 223 N ALA B 20 -8.013 -1.861 7.699 1.00 0.00 N ATOM 224 CA ALA B 20 -8.506 -0.862 8.642 1.00 0.00 C ATOM 225 C ALA B 20 -10.038 -0.900 8.724 1.00 0.00 C ATOM 226 O ALA B 20 -10.615 -0.572 9.761 1.00 0.00 O ATOM 227 CB ALA B 20 -8.142 0.535 8.115 1.00 0.00 C ATOM 0 H ALA B 20 -7.913 -1.496 6.752 1.00 0.00 H new ATOM 0 HA ALA B 20 -8.065 -1.070 9.617 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -8.505 1.292 8.810 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -7.059 0.618 8.021 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -8.604 0.688 7.139 1.00 0.00 H new ATOM 233 N ALA B 21 -10.675 -1.301 7.613 1.00 0.00 N ATOM 234 CA ALA B 21 -12.027 -0.921 7.269 1.00 0.00 C ATOM 235 C ALA B 21 -13.063 -2.052 7.130 1.00 0.00 C ATOM 236 O ALA B 21 -14.148 -1.925 7.701 1.00 0.00 O ATOM 237 CB ALA B 21 -11.861 -0.134 5.970 1.00 0.00 C ATOM 0 H ALA B 21 -10.242 -1.913 6.921 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.462 -0.356 8.093 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -12.837 0.203 5.621 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -11.221 0.730 6.148 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.406 -0.773 5.213 1.00 0.00 H new