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 2.569 4.289 -1.228 1.00 0.00 N ATOM 37 CA PRO B 9 2.038 3.269 -0.314 1.00 0.00 C ATOM 38 C PRO B 9 2.608 1.879 -0.591 1.00 0.00 C ATOM 39 O PRO B 9 2.607 1.410 -1.726 1.00 0.00 O ATOM 40 CB PRO B 9 0.519 3.351 -0.367 1.00 0.00 C ATOM 41 CG PRO B 9 0.171 4.439 -1.384 1.00 0.00 C ATOM 42 CD PRO B 9 1.487 5.097 -1.776 1.00 0.00 C ATOM 0 HA PRO B 9 2.359 3.466 0.709 1.00 0.00 H new ATOM 0 HB2 PRO B 9 0.090 2.394 -0.663 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.110 3.594 0.614 1.00 0.00 H new ATOM 0 HG2 PRO B 9 -0.324 4.012 -2.256 1.00 0.00 H new ATOM 0 HG3 PRO B 9 -0.515 5.168 -0.953 1.00 0.00 H new ATOM 0 HD2 PRO B 9 1.572 5.165 -2.861 1.00 0.00 H new ATOM 0 HD3 PRO B 9 1.536 6.115 -1.388 1.00 0.00 H new ATOM 50 N SER B 10 3.090 1.250 0.489 1.00 0.00 N ATOM 51 CA SER B 10 4.085 0.176 0.481 1.00 0.00 C ATOM 52 C SER B 10 3.589 -1.207 0.073 1.00 0.00 C ATOM 53 O SER B 10 4.288 -2.177 0.318 1.00 0.00 O ATOM 54 CB SER B 10 4.796 0.110 1.840 1.00 0.00 C ATOM 55 OG SER B 10 5.343 1.368 2.194 1.00 0.00 O ATOM 0 H SER B 10 2.782 1.488 1.432 1.00 0.00 H new ATOM 0 HA SER B 10 4.777 0.452 -0.315 1.00 0.00 H new ATOM 0 HB2 SER B 10 4.091 -0.212 2.607 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.589 -0.637 1.802 1.00 0.00 H new ATOM 0 HG SER B 10 5.788 1.298 3.064 1.00 0.00 H new ATOM 61 N GLY B 11 2.411 -1.303 -0.538 1.00 0.00 N ATOM 62 CA GLY B 11 1.757 -2.526 -1.004 1.00 0.00 C ATOM 63 C GLY B 11 1.274 -3.440 0.132 1.00 0.00 C ATOM 64 O GLY B 11 0.199 -4.016 -0.015 1.00 0.00 O ATOM 0 H GLY B 11 1.850 -0.474 -0.734 1.00 0.00 H new ATOM 0 HA2 GLY B 11 0.905 -2.257 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.452 -3.081 -1.635 1.00 0.00 H new ATOM 68 N ALA B 12 2.009 -3.599 1.248 1.00 0.00 N ATOM 69 CA ALA B 12 1.433 -4.114 2.478 1.00 0.00 C ATOM 70 C ALA B 12 0.316 -3.190 2.958 1.00 0.00 C ATOM 71 O ALA B 12 -0.710 -3.675 3.421 1.00 0.00 O ATOM 72 CB ALA B 12 2.502 -4.213 3.570 1.00 0.00 C ATOM 0 H ALA B 12 3.002 -3.375 1.311 1.00 0.00 H new ATOM 0 HA ALA B 12 1.030 -5.107 2.278 1.00 0.00 H new ATOM 0 HB1 ALA B 12 2.053 -4.601 4.485 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.296 -4.885 3.242 1.00 0.00 H new ATOM 0 HB3 ALA B 12 2.919 -3.224 3.761 1.00 0.00 H new ATOM 78 N GLU B 13 0.510 -1.866 2.847 1.00 0.00 N ATOM 79 CA GLU B 13 -0.383 -0.875 3.376 1.00 0.00 C ATOM 80 C GLU B 13 -1.701 -0.917 2.603 1.00 0.00 C ATOM 81 O GLU B 13 -2.728 -0.750 3.252 1.00 0.00 O ATOM 82 CB GLU B 13 0.325 0.486 3.342 1.00 0.00 C ATOM 83 CG GLU B 13 -0.388 1.554 4.181 1.00 0.00 C ATOM 84 CD GLU B 13 -0.162 1.410 5.690 1.00 0.00 C ATOM 85 OE1 GLU B 13 -0.969 0.697 6.324 1.00 0.00 O ATOM 86 OE2 GLU B 13 0.815 2.017 6.181 1.00 0.00 O ATOM 0 H GLU B 13 1.319 -1.466 2.371 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.640 -1.071 4.417 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.346 0.368 3.706 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.393 0.828 2.309 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.046 2.539 3.864 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.458 1.508 3.978 1.00 0.00 H new ATOM 93 N ARG B 14 -1.690 -1.132 1.267 1.00 0.00 N ATOM 94 CA ARG B 14 -2.886 -1.369 0.472 1.00 0.00 C ATOM 95 C ARG B 14 -3.752 -2.530 1.007 1.00 0.00 C ATOM 96 O ARG B 14 -4.980 -2.439 1.020 1.00 0.00 O ATOM 97 CB ARG B 14 -2.486 -1.690 -0.962 1.00 0.00 C ATOM 98 CG ARG B 14 -1.759 -0.565 -1.740 1.00 0.00 C ATOM 99 CD ARG B 14 -1.796 -0.843 -3.233 1.00 0.00 C ATOM 100 NE ARG B 14 -3.178 -1.114 -3.682 1.00 0.00 N ATOM 101 CZ ARG B 14 -3.900 -0.581 -4.672 1.00 0.00 C ATOM 102 NH1 ARG B 14 -3.395 0.326 -5.503 1.00 0.00 N ATOM 103 NH2 ARG B 14 -5.163 -0.984 -4.819 1.00 0.00 N ATOM 0 H ARG B 14 -0.831 -1.143 0.717 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.482 -0.458 0.528 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -1.841 -2.569 -0.949 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -3.385 -1.963 -1.515 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -2.232 0.395 -1.531 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -0.725 -0.491 -1.403 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -1.393 0.011 -3.777 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -1.159 -1.697 -3.464 1.00 0.00 H new ATOM 0 HE ARG B 14 -3.664 -1.831 -3.144 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -2.429 0.635 -5.395 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -3.974 0.713 -6.249 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -5.553 -1.681 -4.185 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -5.739 -0.595 -5.566 1.00 0.00 H new ATOM 117 N ARG B 15 -3.102 -3.614 1.445 1.00 0.00 N ATOM 118 CA ARG B 15 -3.691 -4.792 2.076 1.00 0.00 C ATOM 119 C ARG B 15 -4.153 -4.527 3.520 1.00 0.00 C ATOM 120 O ARG B 15 -5.029 -5.255 3.990 1.00 0.00 O ATOM 121 CB ARG B 15 -2.660 -5.932 1.989 1.00 0.00 C ATOM 122 CG ARG B 15 -2.807 -6.846 0.762 1.00 0.00 C ATOM 123 CD ARG B 15 -3.213 -6.196 -0.566 1.00 0.00 C ATOM 124 NE ARG B 15 -2.118 -5.438 -1.167 1.00 0.00 N ATOM 125 CZ ARG B 15 -2.076 -5.028 -2.442 1.00 0.00 C ATOM 126 NH1 ARG B 15 -3.060 -5.300 -3.306 1.00 0.00 N ATOM 127 NH2 ARG B 15 -1.022 -4.331 -2.854 1.00 0.00 N ATOM 0 H ARG B 15 -2.089 -3.693 1.361 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.601 -5.073 1.546 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.660 -5.498 1.983 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.737 -6.542 2.889 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.856 -7.357 0.609 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -3.546 -7.611 1.000 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -3.542 -6.968 -1.261 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -4.063 -5.534 -0.400 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.325 -5.203 -0.570 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -3.873 -5.834 -3.001 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -2.997 -4.973 -4.270 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.266 -4.118 -2.204 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.970 -4.009 -3.820 1.00 0.00 H new ATOM 141 N ARG B 16 -3.601 -3.523 4.228 1.00 0.00 N ATOM 142 CA ARG B 16 -4.124 -3.134 5.549 1.00 0.00 C ATOM 143 C ARG B 16 -5.285 -2.113 5.486 1.00 0.00 C ATOM 144 O ARG B 16 -5.992 -1.946 6.478 1.00 0.00 O ATOM 145 CB ARG B 16 -3.002 -2.590 6.446 1.00 0.00 C ATOM 146 CG ARG B 16 -1.877 -3.613 6.663 1.00 0.00 C ATOM 147 CD ARG B 16 -0.910 -3.144 7.747 1.00 0.00 C ATOM 148 NE ARG B 16 -0.029 -2.088 7.236 1.00 0.00 N ATOM 149 CZ ARG B 16 1.017 -1.580 7.912 1.00 0.00 C ATOM 150 NH1 ARG B 16 1.204 -1.860 9.205 1.00 0.00 N ATOM 151 NH2 ARG B 16 1.894 -0.780 7.302 1.00 0.00 N ATOM 0 H ARG B 16 -2.803 -2.973 3.911 1.00 0.00 H new ATOM 0 HA ARG B 16 -4.533 -4.048 5.980 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.587 -1.688 5.997 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -3.419 -2.303 7.411 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.305 -4.575 6.945 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.335 -3.766 5.730 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.470 -2.773 8.605 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.312 -3.986 8.096 1.00 0.00 H new ATOM 0 HE ARG B 16 -0.222 -1.714 6.307 1.00 0.00 H new ATOM 0 HH11 ARG B 16 0.548 -2.468 9.695 1.00 0.00 H new ATOM 0 HH12 ARG B 16 2.003 -1.466 9.702 1.00 0.00 H new ATOM 0 HH21 ARG B 16 1.774 -0.550 6.316 1.00 0.00 H new ATOM 0 HH22 ARG B 16 2.684 -0.399 7.822 1.00 0.00 H new ATOM 165 N ARG B 17 -5.483 -1.439 4.342 1.00 0.00 N ATOM 166 CA ARG B 17 -6.497 -0.385 4.131 1.00 0.00 C ATOM 167 C ARG B 17 -7.900 -0.943 4.376 1.00 0.00 C ATOM 168 O ARG B 17 -8.642 -0.509 5.247 1.00 0.00 O ATOM 169 CB ARG B 17 -6.531 0.124 2.668 1.00 0.00 C ATOM 170 CG ARG B 17 -5.342 0.783 2.013 1.00 0.00 C ATOM 171 CD ARG B 17 -4.929 2.166 2.473 1.00 0.00 C ATOM 172 NE ARG B 17 -3.787 2.517 1.620 1.00 0.00 N ATOM 173 CZ ARG B 17 -3.530 3.651 0.952 1.00 0.00 C ATOM 174 NH1 ARG B 17 -4.084 4.820 1.267 1.00 0.00 N ATOM 175 NH2 ARG B 17 -2.683 3.616 -0.074 1.00 0.00 N ATOM 0 H ARG B 17 -4.924 -1.617 3.508 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.226 0.417 4.817 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -6.796 -0.731 2.046 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -7.356 0.833 2.603 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -4.485 0.122 2.143 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -5.543 0.837 0.943 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -5.744 2.881 2.358 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -4.651 2.166 3.527 1.00 0.00 H new ATOM 0 HE ARG B 17 -3.082 1.787 1.520 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -4.737 4.881 2.048 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -3.855 5.655 0.727 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -2.241 2.736 -0.341 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -2.476 4.469 -0.594 1.00 0.00 H new ATOM 189 N ARG B 18 -8.217 -1.935 3.549 1.00 0.00 N ATOM 190 CA ARG B 18 -9.444 -2.692 3.422 1.00 0.00 C ATOM 191 C ARG B 18 -9.807 -3.393 4.725 1.00 0.00 C ATOM 192 O ARG B 18 -10.978 -3.532 5.063 1.00 0.00 O ATOM 193 CB ARG B 18 -9.237 -3.682 2.252 1.00 0.00 C ATOM 194 CG ARG B 18 -8.437 -4.942 2.634 1.00 0.00 C ATOM 195 CD ARG B 18 -7.972 -5.816 1.464 1.00 0.00 C ATOM 196 NE ARG B 18 -9.010 -5.922 0.437 1.00 0.00 N ATOM 197 CZ ARG B 18 -9.297 -6.991 -0.321 1.00 0.00 C ATOM 198 NH1 ARG B 18 -8.518 -8.078 -0.334 1.00 0.00 N ATOM 199 NH2 ARG B 18 -10.394 -6.966 -1.080 1.00 0.00 N ATOM 0 H ARG B 18 -7.529 -2.262 2.871 1.00 0.00 H new ATOM 0 HA ARG B 18 -10.288 -2.036 3.210 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -10.211 -3.985 1.869 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.721 -3.168 1.441 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.560 -4.634 3.204 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.050 -5.552 3.297 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -7.067 -5.393 1.028 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -7.715 -6.810 1.829 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.579 -5.090 0.280 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -7.678 -8.110 0.244 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -8.764 -8.875 -0.922 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -10.998 -6.144 -1.077 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -10.629 -7.769 -1.663 1.00 0.00 H new ATOM 213 N ALA B 19 -8.767 -3.829 5.439 1.00 0.00 N ATOM 214 CA ALA B 19 -8.836 -4.566 6.677 1.00 0.00 C ATOM 215 C ALA B 19 -9.198 -3.651 7.856 1.00 0.00 C ATOM 216 O ALA B 19 -9.542 -4.147 8.928 1.00 0.00 O ATOM 217 CB ALA B 19 -7.462 -5.222 6.841 1.00 0.00 C ATOM 0 H ALA B 19 -7.806 -3.662 5.142 1.00 0.00 H new ATOM 0 HA ALA B 19 -9.624 -5.319 6.659 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -7.443 -5.800 7.765 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -7.271 -5.883 5.995 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -6.693 -4.451 6.880 1.00 0.00 H new ATOM 223 N ALA B 20 -9.122 -2.325 7.655 1.00 0.00 N ATOM 224 CA ALA B 20 -9.651 -1.340 8.600 1.00 0.00 C ATOM 225 C ALA B 20 -11.180 -1.272 8.526 1.00 0.00 C ATOM 226 O ALA B 20 -11.853 -1.046 9.530 1.00 0.00 O ATOM 227 CB ALA B 20 -9.151 0.053 8.202 1.00 0.00 C ATOM 0 H ALA B 20 -8.690 -1.910 6.829 1.00 0.00 H new ATOM 0 HA ALA B 20 -9.326 -1.634 9.598 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -9.541 0.793 8.901 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -8.061 0.069 8.226 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -9.495 0.289 7.195 1.00 0.00 H new ATOM 233 N ALA B 21 -11.697 -1.471 7.308 1.00 0.00 N ATOM 234 CA ALA B 21 -13.001 -1.056 6.856 1.00 0.00 C ATOM 235 C ALA B 21 -13.967 -2.246 6.808 1.00 0.00 C ATOM 236 O ALA B 21 -14.790 -2.395 7.711 1.00 0.00 O ATOM 237 CB ALA B 21 -12.760 -0.346 5.518 1.00 0.00 C ATOM 0 H ALA B 21 -11.174 -1.956 6.579 1.00 0.00 H new ATOM 0 HA ALA B 21 -13.498 -0.364 7.535 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -13.711 -0.001 5.112 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -12.101 0.508 5.673 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -12.296 -1.040 4.816 1.00 0.00 H new