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 3.057 4.288 -1.088 1.00 0.00 N ATOM 37 CA PRO B 9 2.378 3.094 -0.593 1.00 0.00 C ATOM 38 C PRO B 9 3.156 1.827 -0.950 1.00 0.00 C ATOM 39 O PRO B 9 3.657 1.660 -2.061 1.00 0.00 O ATOM 40 CB PRO B 9 0.950 3.128 -1.134 1.00 0.00 C ATOM 41 CG PRO B 9 0.974 4.190 -2.229 1.00 0.00 C ATOM 42 CD PRO B 9 2.143 5.082 -1.876 1.00 0.00 C ATOM 0 HA PRO B 9 2.332 3.081 0.496 1.00 0.00 H new ATOM 0 HB2 PRO B 9 0.654 2.157 -1.531 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.236 3.383 -0.351 1.00 0.00 H new ATOM 0 HG2 PRO B 9 1.103 3.740 -3.214 1.00 0.00 H new ATOM 0 HG3 PRO B 9 0.041 4.753 -2.255 1.00 0.00 H new ATOM 0 HD2 PRO B 9 2.632 5.452 -2.777 1.00 0.00 H new ATOM 0 HD3 PRO B 9 1.807 5.954 -1.315 1.00 0.00 H new ATOM 50 N SER B 10 3.234 0.945 0.046 1.00 0.00 N ATOM 51 CA SER B 10 4.202 -0.141 0.139 1.00 0.00 C ATOM 52 C SER B 10 3.715 -1.486 -0.351 1.00 0.00 C ATOM 53 O SER B 10 4.389 -2.468 -0.092 1.00 0.00 O ATOM 54 CB SER B 10 4.692 -0.249 1.592 1.00 0.00 C ATOM 55 OG SER B 10 5.158 0.996 2.070 1.00 0.00 O ATOM 0 H SER B 10 2.597 0.971 0.842 1.00 0.00 H new ATOM 0 HA SER B 10 5.014 0.120 -0.539 1.00 0.00 H new ATOM 0 HB2 SER B 10 3.880 -0.604 2.227 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.491 -0.987 1.655 1.00 0.00 H new ATOM 0 HG SER B 10 5.462 0.898 2.997 1.00 0.00 H new ATOM 61 N GLY B 11 2.577 -1.540 -1.041 1.00 0.00 N ATOM 62 CA GLY B 11 1.880 -2.772 -1.392 1.00 0.00 C ATOM 63 C GLY B 11 1.111 -3.297 -0.177 1.00 0.00 C ATOM 64 O GLY B 11 -0.109 -3.413 -0.238 1.00 0.00 O ATOM 0 H GLY B 11 2.103 -0.703 -1.380 1.00 0.00 H new ATOM 0 HA2 GLY B 11 1.192 -2.589 -2.218 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.595 -3.521 -1.733 1.00 0.00 H new ATOM 68 N ALA B 12 1.801 -3.615 0.927 1.00 0.00 N ATOM 69 CA ALA B 12 1.197 -3.998 2.201 1.00 0.00 C ATOM 70 C ALA B 12 0.171 -2.965 2.665 1.00 0.00 C ATOM 71 O ALA B 12 -0.826 -3.301 3.298 1.00 0.00 O ATOM 72 CB ALA B 12 2.303 -4.065 3.254 1.00 0.00 C ATOM 0 H ALA B 12 2.821 -3.611 0.955 1.00 0.00 H new ATOM 0 HA ALA B 12 0.697 -4.958 2.072 1.00 0.00 H new ATOM 0 HB1 ALA B 12 1.874 -4.350 4.215 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.046 -4.804 2.955 1.00 0.00 H new ATOM 0 HB3 ALA B 12 2.779 -3.089 3.344 1.00 0.00 H new ATOM 78 N GLU B 13 0.455 -1.704 2.330 1.00 0.00 N ATOM 79 CA GLU B 13 -0.300 -0.533 2.652 1.00 0.00 C ATOM 80 C GLU B 13 -1.676 -0.622 2.008 1.00 0.00 C ATOM 81 O GLU B 13 -2.642 -0.305 2.693 1.00 0.00 O ATOM 82 CB GLU B 13 0.495 0.686 2.167 1.00 0.00 C ATOM 83 CG GLU B 13 -0.068 1.981 2.753 1.00 0.00 C ATOM 84 CD GLU B 13 0.454 2.240 4.168 1.00 0.00 C ATOM 85 OE1 GLU B 13 1.611 2.705 4.275 1.00 0.00 O ATOM 86 OE2 GLU B 13 -0.313 1.966 5.115 1.00 0.00 O ATOM 0 H GLU B 13 1.287 -1.479 1.785 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.458 -0.441 3.727 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.541 0.579 2.453 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.466 0.733 1.078 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.200 2.818 2.108 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.157 1.928 2.771 1.00 0.00 H new ATOM 93 N ARG B 14 -1.767 -1.043 0.732 1.00 0.00 N ATOM 94 CA ARG B 14 -3.025 -1.324 0.068 1.00 0.00 C ATOM 95 C ARG B 14 -3.892 -2.317 0.860 1.00 0.00 C ATOM 96 O ARG B 14 -5.089 -2.090 1.038 1.00 0.00 O ATOM 97 CB ARG B 14 -2.818 -1.845 -1.342 1.00 0.00 C ATOM 98 CG ARG B 14 -1.813 -1.055 -2.215 1.00 0.00 C ATOM 99 CD ARG B 14 -2.154 -1.127 -3.699 1.00 0.00 C ATOM 100 NE ARG B 14 -3.060 -2.238 -4.049 1.00 0.00 N ATOM 101 CZ ARG B 14 -4.068 -2.217 -4.934 1.00 0.00 C ATOM 102 NH1 ARG B 14 -4.540 -1.072 -5.429 1.00 0.00 N ATOM 103 NH2 ARG B 14 -4.612 -3.367 -5.332 1.00 0.00 N ATOM 0 H ARG B 14 -0.951 -1.195 0.139 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.552 -0.371 0.016 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -2.481 -2.880 -1.280 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -3.782 -1.854 -1.850 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -1.801 -0.012 -1.898 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -0.809 -1.449 -2.056 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -2.614 -0.186 -4.003 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -1.231 -1.230 -4.270 1.00 0.00 H new ATOM 0 HE ARG B 14 -2.902 -3.121 -3.564 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -4.134 -0.184 -5.136 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -5.307 -1.085 -6.101 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -4.261 -4.251 -4.964 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -5.379 -3.363 -6.004 1.00 0.00 H new ATOM 117 N ARG B 15 -3.287 -3.416 1.334 1.00 0.00 N ATOM 118 CA ARG B 15 -3.924 -4.365 2.230 1.00 0.00 C ATOM 119 C ARG B 15 -4.265 -3.780 3.614 1.00 0.00 C ATOM 120 O ARG B 15 -5.160 -4.325 4.251 1.00 0.00 O ATOM 121 CB ARG B 15 -3.070 -5.656 2.245 1.00 0.00 C ATOM 122 CG ARG B 15 -3.581 -6.597 1.137 1.00 0.00 C ATOM 123 CD ARG B 15 -2.513 -7.213 0.233 1.00 0.00 C ATOM 124 NE ARG B 15 -1.694 -6.219 -0.485 1.00 0.00 N ATOM 125 CZ ARG B 15 -1.683 -6.003 -1.814 1.00 0.00 C ATOM 126 NH1 ARG B 15 -2.501 -6.632 -2.661 1.00 0.00 N ATOM 127 NH2 ARG B 15 -0.827 -5.125 -2.325 1.00 0.00 N ATOM 0 H ARG B 15 -2.327 -3.665 1.096 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.915 -4.622 1.855 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -2.019 -5.416 2.083 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -3.139 -6.144 3.217 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -4.142 -7.406 1.605 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -4.282 -6.043 0.512 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -1.858 -7.841 0.837 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -2.998 -7.864 -0.495 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.075 -5.638 0.081 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -3.175 -7.312 -2.309 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -2.452 -6.432 -3.660 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.186 -4.622 -1.712 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.811 -4.954 -3.330 1.00 0.00 H new ATOM 141 N ARG B 16 -3.597 -2.712 4.089 1.00 0.00 N ATOM 142 CA ARG B 16 -3.966 -2.000 5.325 1.00 0.00 C ATOM 143 C ARG B 16 -5.031 -0.894 5.143 1.00 0.00 C ATOM 144 O ARG B 16 -5.558 -0.408 6.140 1.00 0.00 O ATOM 145 CB ARG B 16 -2.716 -1.397 5.977 1.00 0.00 C ATOM 146 CG ARG B 16 -1.735 -2.454 6.510 1.00 0.00 C ATOM 147 CD ARG B 16 -0.305 -1.922 6.677 1.00 0.00 C ATOM 148 NE ARG B 16 -0.238 -0.503 7.041 1.00 0.00 N ATOM 149 CZ ARG B 16 0.618 0.065 7.906 1.00 0.00 C ATOM 150 NH1 ARG B 16 1.550 -0.646 8.552 1.00 0.00 N ATOM 151 NH2 ARG B 16 0.543 1.379 8.130 1.00 0.00 N ATOM 0 H ARG B 16 -2.781 -2.317 3.622 1.00 0.00 H new ATOM 0 HA ARG B 16 -4.421 -2.755 5.966 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.202 -0.770 5.249 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -3.021 -0.748 6.798 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.094 -2.821 7.472 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.722 -3.305 5.829 1.00 0.00 H new ATOM 0 HD2 ARG B 16 0.203 -2.508 7.443 1.00 0.00 H new ATOM 0 HD3 ARG B 16 0.240 -2.074 5.745 1.00 0.00 H new ATOM 0 HE ARG B 16 -0.911 0.117 6.591 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.626 -1.651 8.394 1.00 0.00 H new ATOM 0 HH12 ARG B 16 2.185 -0.183 9.203 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -0.159 1.940 7.647 1.00 0.00 H new ATOM 0 HH22 ARG B 16 1.187 1.822 8.785 1.00 0.00 H new ATOM 165 N ARG B 17 -5.357 -0.486 3.907 1.00 0.00 N ATOM 166 CA ARG B 17 -6.408 0.495 3.596 1.00 0.00 C ATOM 167 C ARG B 17 -7.802 -0.010 4.005 1.00 0.00 C ATOM 168 O ARG B 17 -8.505 0.620 4.785 1.00 0.00 O ATOM 169 CB ARG B 17 -6.434 0.785 2.088 1.00 0.00 C ATOM 170 CG ARG B 17 -5.143 1.273 1.434 1.00 0.00 C ATOM 171 CD ARG B 17 -4.402 2.444 2.066 1.00 0.00 C ATOM 172 NE ARG B 17 -3.457 3.014 1.094 1.00 0.00 N ATOM 173 CZ ARG B 17 -2.756 4.154 1.200 1.00 0.00 C ATOM 174 NH1 ARG B 17 -2.608 4.773 2.372 1.00 0.00 N ATOM 175 NH2 ARG B 17 -2.197 4.677 0.106 1.00 0.00 N ATOM 0 H ARG B 17 -4.885 -0.838 3.075 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.174 1.398 4.161 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -6.744 -0.126 1.577 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -7.206 1.532 1.904 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -4.454 0.429 1.392 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -5.376 1.546 0.405 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -5.112 3.206 2.387 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -3.867 2.111 2.956 1.00 0.00 H new ATOM 0 HE ARG B 17 -3.317 2.479 0.237 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -3.032 4.381 3.213 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.071 5.638 2.428 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -2.306 4.211 -0.795 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.661 5.543 0.171 1.00 0.00 H new ATOM 189 N ARG B 18 -8.188 -1.165 3.460 1.00 0.00 N ATOM 190 CA ARG B 18 -9.396 -1.925 3.808 1.00 0.00 C ATOM 191 C ARG B 18 -9.393 -2.326 5.284 1.00 0.00 C ATOM 192 O ARG B 18 -10.446 -2.414 5.908 1.00 0.00 O ATOM 193 CB ARG B 18 -9.572 -3.166 2.898 1.00 0.00 C ATOM 194 CG ARG B 18 -8.522 -4.287 2.969 1.00 0.00 C ATOM 195 CD ARG B 18 -9.047 -5.589 3.588 1.00 0.00 C ATOM 196 NE ARG B 18 -9.477 -5.388 4.974 1.00 0.00 N ATOM 197 CZ ARG B 18 -9.424 -6.260 5.994 1.00 0.00 C ATOM 198 NH1 ARG B 18 -8.870 -7.470 5.882 1.00 0.00 N ATOM 199 NH2 ARG B 18 -9.943 -5.918 7.172 1.00 0.00 N ATOM 0 H ARG B 18 -7.642 -1.620 2.728 1.00 0.00 H new ATOM 0 HA ARG B 18 -10.250 -1.269 3.639 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -10.543 -3.607 3.124 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -9.614 -2.817 1.866 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -8.158 -4.495 1.963 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -7.669 -3.937 3.551 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.883 -5.963 2.997 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.267 -6.350 3.554 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.866 -4.470 5.192 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -8.464 -7.765 4.994 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -8.853 -8.099 6.685 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -10.375 -5.002 7.292 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -9.908 -6.572 7.954 1.00 0.00 H new ATOM 213 N ALA B 19 -8.193 -2.565 5.823 1.00 0.00 N ATOM 214 CA ALA B 19 -7.955 -2.955 7.207 1.00 0.00 C ATOM 215 C ALA B 19 -8.043 -1.765 8.168 1.00 0.00 C ATOM 216 O ALA B 19 -8.079 -1.957 9.381 1.00 0.00 O ATOM 217 CB ALA B 19 -6.597 -3.652 7.296 1.00 0.00 C ATOM 0 H ALA B 19 -7.331 -2.488 5.282 1.00 0.00 H new ATOM 0 HA ALA B 19 -8.739 -3.646 7.517 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -6.407 -3.949 8.328 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -6.599 -4.536 6.659 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -5.815 -2.969 6.965 1.00 0.00 H new ATOM 223 N ALA B 20 -8.078 -0.542 7.620 1.00 0.00 N ATOM 224 CA ALA B 20 -8.420 0.663 8.364 1.00 0.00 C ATOM 225 C ALA B 20 -9.944 0.785 8.477 1.00 0.00 C ATOM 226 O ALA B 20 -10.473 1.214 9.501 1.00 0.00 O ATOM 227 CB ALA B 20 -7.941 1.890 7.579 1.00 0.00 C ATOM 0 H ALA B 20 -7.866 -0.367 6.638 1.00 0.00 H new ATOM 0 HA ALA B 20 -7.956 0.608 9.349 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -8.194 2.796 8.130 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -6.861 1.837 7.444 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -8.428 1.911 6.604 1.00 0.00 H new ATOM 233 N ALA B 21 -10.620 0.393 7.390 1.00 0.00 N ATOM 234 CA ALA B 21 -11.972 0.769 7.039 1.00 0.00 C ATOM 235 C ALA B 21 -13.069 -0.224 7.455 1.00 0.00 C ATOM 236 O ALA B 21 -14.224 0.190 7.549 1.00 0.00 O ATOM 237 CB ALA B 21 -11.943 1.005 5.531 1.00 0.00 C ATOM 0 H ALA B 21 -10.203 -0.231 6.699 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.256 1.659 7.601 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -12.937 1.295 5.189 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -11.234 1.800 5.301 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.638 0.089 5.025 1.00 0.00 H new