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= 0.172 USER MOD ----------------------------------------------------------------- ATOM 36 N PRO B 9 2.655 4.169 -1.194 1.00 0.00 N ATOM 37 CA PRO B 9 2.229 3.224 -0.179 1.00 0.00 C ATOM 38 C PRO B 9 2.680 1.820 -0.561 1.00 0.00 C ATOM 39 O PRO B 9 2.437 1.348 -1.669 1.00 0.00 O ATOM 40 CB PRO B 9 0.728 3.401 0.003 1.00 0.00 C ATOM 41 CG PRO B 9 0.276 4.324 -1.122 1.00 0.00 C ATOM 42 CD PRO B 9 1.552 5.035 -1.546 1.00 0.00 C ATOM 0 HA PRO B 9 2.692 3.404 0.791 1.00 0.00 H new ATOM 0 HB2 PRO B 9 0.213 2.442 -0.048 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.501 3.833 0.978 1.00 0.00 H new ATOM 0 HG2 PRO B 9 -0.162 3.763 -1.948 1.00 0.00 H new ATOM 0 HG3 PRO B 9 -0.480 5.030 -0.780 1.00 0.00 H new ATOM 0 HD2 PRO B 9 1.545 5.234 -2.618 1.00 0.00 H new ATOM 0 HD3 PRO B 9 1.642 5.998 -1.043 1.00 0.00 H new ATOM 50 N SER B 10 3.340 1.209 0.421 1.00 0.00 N ATOM 51 CA SER B 10 4.257 0.074 0.423 1.00 0.00 C ATOM 52 C SER B 10 3.750 -1.260 -0.111 1.00 0.00 C ATOM 53 O SER B 10 4.408 -2.257 0.131 1.00 0.00 O ATOM 54 CB SER B 10 4.805 -0.115 1.862 1.00 0.00 C ATOM 55 OG SER B 10 4.483 0.944 2.753 1.00 0.00 O ATOM 0 H SER B 10 3.224 1.553 1.374 1.00 0.00 H new ATOM 0 HA SER B 10 5.023 0.350 -0.302 1.00 0.00 H new ATOM 0 HB2 SER B 10 4.413 -1.048 2.268 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.889 -0.218 1.815 1.00 0.00 H new ATOM 0 HG SER B 10 4.860 0.753 3.637 1.00 0.00 H new ATOM 61 N GLY B 11 2.621 -1.297 -0.816 1.00 0.00 N ATOM 62 CA GLY B 11 1.882 -2.481 -1.250 1.00 0.00 C ATOM 63 C GLY B 11 1.260 -3.237 -0.074 1.00 0.00 C ATOM 64 O GLY B 11 0.069 -3.535 -0.120 1.00 0.00 O ATOM 0 H GLY B 11 2.165 -0.437 -1.121 1.00 0.00 H new ATOM 0 HA2 GLY B 11 1.096 -2.183 -1.944 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.552 -3.147 -1.794 1.00 0.00 H new ATOM 68 N ALA B 12 2.037 -3.552 0.977 1.00 0.00 N ATOM 69 CA ALA B 12 1.515 -4.005 2.249 1.00 0.00 C ATOM 70 C ALA B 12 0.570 -2.967 2.850 1.00 0.00 C ATOM 71 O ALA B 12 -0.356 -3.341 3.565 1.00 0.00 O ATOM 72 CB ALA B 12 2.682 -4.225 3.203 1.00 0.00 C ATOM 0 H ALA B 12 3.055 -3.494 0.952 1.00 0.00 H new ATOM 0 HA ALA B 12 0.961 -4.931 2.095 1.00 0.00 H new ATOM 0 HB1 ALA B 12 2.305 -4.567 4.167 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.354 -4.977 2.789 1.00 0.00 H new ATOM 0 HB3 ALA B 12 3.224 -3.289 3.337 1.00 0.00 H new ATOM 78 N GLU B 13 0.799 -1.673 2.564 1.00 0.00 N ATOM 79 CA GLU B 13 -0.080 -0.612 2.979 1.00 0.00 C ATOM 80 C GLU B 13 -1.415 -0.757 2.249 1.00 0.00 C ATOM 81 O GLU B 13 -2.454 -0.668 2.880 1.00 0.00 O ATOM 82 CB GLU B 13 0.556 0.747 2.679 1.00 0.00 C ATOM 83 CG GLU B 13 -0.278 1.872 3.291 1.00 0.00 C ATOM 84 CD GLU B 13 -0.071 2.063 4.792 1.00 0.00 C ATOM 85 OE1 GLU B 13 0.983 2.634 5.151 1.00 0.00 O ATOM 86 OE2 GLU B 13 -0.968 1.638 5.552 1.00 0.00 O ATOM 0 H GLU B 13 1.609 -1.352 2.034 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.251 -0.674 4.054 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.569 0.778 3.079 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.635 0.889 1.601 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.038 2.805 2.781 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.333 1.669 3.104 1.00 0.00 H new ATOM 93 N ARG B 14 -1.387 -0.975 0.930 1.00 0.00 N ATOM 94 CA ARG B 14 -2.551 -1.181 0.079 1.00 0.00 C ATOM 95 C ARG B 14 -3.433 -2.376 0.530 1.00 0.00 C ATOM 96 O ARG B 14 -4.626 -2.425 0.231 1.00 0.00 O ATOM 97 CB ARG B 14 -2.063 -1.253 -1.365 1.00 0.00 C ATOM 98 CG ARG B 14 -1.272 0.042 -1.722 1.00 0.00 C ATOM 99 CD ARG B 14 -0.981 0.210 -3.198 1.00 0.00 C ATOM 100 NE ARG B 14 -2.181 -0.171 -3.925 1.00 0.00 N ATOM 101 CZ ARG B 14 -3.295 0.536 -4.136 1.00 0.00 C ATOM 102 NH1 ARG B 14 -3.478 1.741 -3.581 1.00 0.00 N ATOM 103 NH2 ARG B 14 -4.224 -0.005 -4.923 1.00 0.00 N ATOM 0 H ARG B 14 -0.511 -1.013 0.409 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.237 -0.339 0.168 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -1.426 -2.127 -1.500 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -2.911 -1.369 -2.040 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -1.838 0.906 -1.375 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -0.329 0.039 -1.176 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -0.709 1.242 -3.420 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -0.138 -0.413 -3.496 1.00 0.00 H new ATOM 0 HE ARG B 14 -2.171 -1.107 -4.330 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -2.757 2.141 -2.980 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -4.338 2.259 -3.759 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -4.069 -0.924 -5.337 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -5.090 0.500 -5.111 1.00 0.00 H new ATOM 117 N ARG B 15 -2.845 -3.336 1.251 1.00 0.00 N ATOM 118 CA ARG B 15 -3.482 -4.381 2.050 1.00 0.00 C ATOM 119 C ARG B 15 -3.880 -3.961 3.485 1.00 0.00 C ATOM 120 O ARG B 15 -4.895 -4.443 3.979 1.00 0.00 O ATOM 121 CB ARG B 15 -2.531 -5.588 2.009 1.00 0.00 C ATOM 122 CG ARG B 15 -2.882 -6.568 0.875 1.00 0.00 C ATOM 123 CD ARG B 15 -3.331 -5.973 -0.477 1.00 0.00 C ATOM 124 NE ARG B 15 -2.289 -5.191 -1.155 1.00 0.00 N ATOM 125 CZ ARG B 15 -2.156 -5.027 -2.479 1.00 0.00 C ATOM 126 NH1 ARG B 15 -3.051 -5.480 -3.365 1.00 0.00 N ATOM 127 NH2 ARG B 15 -1.085 -4.384 -2.931 1.00 0.00 N ATOM 0 H ARG B 15 -1.828 -3.405 1.292 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.453 -4.626 1.619 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.507 -5.237 1.880 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.570 -6.112 2.964 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -2.009 -7.195 0.692 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -3.676 -7.224 1.233 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -3.648 -6.784 -1.133 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -4.201 -5.337 -0.313 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.600 -4.728 -0.562 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -3.882 -5.976 -3.042 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -2.902 -5.329 -4.363 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.389 -4.029 -2.275 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.959 -4.245 -3.934 1.00 0.00 H new ATOM 141 N ARG B 16 -3.142 -3.087 4.183 1.00 0.00 N ATOM 142 CA ARG B 16 -3.658 -2.436 5.403 1.00 0.00 C ATOM 143 C ARG B 16 -4.845 -1.484 5.123 1.00 0.00 C ATOM 144 O ARG B 16 -5.569 -1.108 6.041 1.00 0.00 O ATOM 145 CB ARG B 16 -2.542 -1.668 6.120 1.00 0.00 C ATOM 146 CG ARG B 16 -1.721 -2.583 7.038 1.00 0.00 C ATOM 147 CD ARG B 16 -0.781 -1.735 7.896 1.00 0.00 C ATOM 148 NE ARG B 16 0.282 -1.198 7.044 1.00 0.00 N ATOM 149 CZ ARG B 16 1.592 -1.175 7.323 1.00 0.00 C ATOM 150 NH1 ARG B 16 2.049 -1.335 8.569 1.00 0.00 N ATOM 151 NH2 ARG B 16 2.457 -0.989 6.327 1.00 0.00 N ATOM 0 H ARG B 16 -2.193 -2.814 3.929 1.00 0.00 H new ATOM 0 HA ARG B 16 -4.026 -3.237 6.044 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -1.884 -1.209 5.382 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -2.976 -0.859 6.707 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.385 -3.167 7.676 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.146 -3.292 6.442 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.332 -0.922 8.369 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.354 -2.339 8.697 1.00 0.00 H new ATOM 0 HE ARG B 16 -0.004 -0.802 6.149 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.394 -1.479 9.338 1.00 0.00 H new ATOM 0 HH12 ARG B 16 3.052 -1.313 8.751 1.00 0.00 H new ATOM 0 HH21 ARG B 16 2.118 -0.867 5.373 1.00 0.00 H new ATOM 0 HH22 ARG B 16 3.459 -0.968 6.519 1.00 0.00 H new ATOM 165 N ARG B 17 -5.042 -1.095 3.860 1.00 0.00 N ATOM 166 CA ARG B 17 -6.121 -0.253 3.341 1.00 0.00 C ATOM 167 C ARG B 17 -7.453 -0.986 3.302 1.00 0.00 C ATOM 168 O ARG B 17 -8.495 -0.404 3.587 1.00 0.00 O ATOM 169 CB ARG B 17 -5.785 0.147 1.897 1.00 0.00 C ATOM 170 CG ARG B 17 -5.611 1.645 1.716 1.00 0.00 C ATOM 171 CD ARG B 17 -4.361 2.036 2.490 1.00 0.00 C ATOM 172 NE ARG B 17 -3.467 2.930 1.746 1.00 0.00 N ATOM 173 CZ ARG B 17 -2.714 3.884 2.294 1.00 0.00 C ATOM 174 NH1 ARG B 17 -2.757 4.132 3.604 1.00 0.00 N ATOM 175 NH2 ARG B 17 -1.908 4.597 1.510 1.00 0.00 N ATOM 0 H ARG B 17 -4.403 -1.383 3.119 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.208 0.609 4.003 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -4.869 -0.358 1.591 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.578 -0.203 1.236 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -5.508 1.898 0.661 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -6.482 2.184 2.089 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -4.656 2.522 3.420 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -3.815 1.133 2.762 1.00 0.00 H new ATOM 0 HE ARG B 17 -3.418 2.813 0.734 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -3.374 3.587 4.206 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.173 4.866 4.003 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.874 4.409 0.508 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.325 5.331 1.911 1.00 0.00 H new ATOM 189 N ARG B 18 -7.392 -2.269 2.943 1.00 0.00 N ATOM 190 CA ARG B 18 -8.546 -3.150 3.041 1.00 0.00 C ATOM 191 C ARG B 18 -8.746 -3.619 4.482 1.00 0.00 C ATOM 192 O ARG B 18 -9.889 -3.787 4.890 1.00 0.00 O ATOM 193 CB ARG B 18 -8.572 -4.249 1.961 1.00 0.00 C ATOM 194 CG ARG B 18 -7.464 -5.302 1.925 1.00 0.00 C ATOM 195 CD ARG B 18 -8.033 -6.709 2.070 1.00 0.00 C ATOM 196 NE ARG B 18 -8.548 -6.945 3.427 1.00 0.00 N ATOM 197 CZ ARG B 18 -9.022 -8.123 3.851 1.00 0.00 C ATOM 198 NH1 ARG B 18 -9.104 -9.154 3.008 1.00 0.00 N ATOM 199 NH2 ARG B 18 -9.416 -8.269 5.118 1.00 0.00 N ATOM 0 H ARG B 18 -6.551 -2.718 2.581 1.00 0.00 H new ATOM 0 HA ARG B 18 -9.440 -2.576 2.799 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -9.520 -4.777 2.057 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.581 -3.752 0.991 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -6.915 -5.224 0.986 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -6.751 -5.111 2.727 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -8.834 -6.855 1.345 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -7.259 -7.441 1.841 1.00 0.00 H new ATOM 0 HE ARG B 18 -8.544 -6.165 4.084 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -8.805 -9.045 2.039 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -9.465 -10.051 3.333 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.356 -7.482 5.765 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -9.777 -9.167 5.440 1.00 0.00 H new ATOM 213 N ALA B 19 -7.663 -3.827 5.247 1.00 0.00 N ATOM 214 CA ALA B 19 -7.737 -4.111 6.681 1.00 0.00 C ATOM 215 C ALA B 19 -8.400 -2.989 7.495 1.00 0.00 C ATOM 216 O ALA B 19 -8.961 -3.249 8.557 1.00 0.00 O ATOM 217 CB ALA B 19 -6.316 -4.293 7.237 1.00 0.00 C ATOM 0 H ALA B 19 -6.710 -3.802 4.883 1.00 0.00 H new ATOM 0 HA ALA B 19 -8.344 -5.011 6.779 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -6.368 -4.505 8.305 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -5.829 -5.123 6.726 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -5.742 -3.380 7.075 1.00 0.00 H new ATOM 223 N ALA B 20 -8.331 -1.749 6.993 1.00 0.00 N ATOM 224 CA ALA B 20 -8.941 -0.571 7.595 1.00 0.00 C ATOM 225 C ALA B 20 -10.466 -0.674 7.610 1.00 0.00 C ATOM 226 O ALA B 20 -11.125 -0.180 8.523 1.00 0.00 O ATOM 227 CB ALA B 20 -8.590 0.641 6.719 1.00 0.00 C ATOM 0 H ALA B 20 -7.832 -1.539 6.129 1.00 0.00 H new ATOM 0 HA ALA B 20 -8.573 -0.480 8.617 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -9.035 1.540 7.146 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -7.507 0.757 6.676 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -8.979 0.487 5.712 1.00 0.00 H new ATOM 233 N ALA B 21 -10.991 -1.330 6.572 1.00 0.00 N ATOM 234 CA ALA B 21 -12.301 -1.093 6.019 1.00 0.00 C ATOM 235 C ALA B 21 -13.158 -2.358 5.819 1.00 0.00 C ATOM 236 O ALA B 21 -14.347 -2.228 5.534 1.00 0.00 O ATOM 237 CB ALA B 21 -12.025 -0.316 4.727 1.00 0.00 C ATOM 0 H ALA B 21 -10.484 -2.068 6.083 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.927 -0.531 6.712 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -12.968 -0.088 4.231 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -11.506 0.613 4.965 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.404 -0.919 4.065 1.00 0.00 H new