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= 0.123 USER MOD ----------------------------------------------------------------- ATOM 36 N PRO B 9 3.401 3.685 -1.068 1.00 0.00 N ATOM 37 CA PRO B 9 2.737 2.786 -0.124 1.00 0.00 C ATOM 38 C PRO B 9 3.138 1.345 -0.422 1.00 0.00 C ATOM 39 O PRO B 9 2.908 0.834 -1.514 1.00 0.00 O ATOM 40 CB PRO B 9 1.237 3.062 -0.234 1.00 0.00 C ATOM 41 CG PRO B 9 1.072 3.656 -1.626 1.00 0.00 C ATOM 42 CD PRO B 9 2.396 4.363 -1.877 1.00 0.00 C ATOM 0 HA PRO B 9 3.036 2.956 0.910 1.00 0.00 H new ATOM 0 HB2 PRO B 9 0.654 2.149 -0.118 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.901 3.755 0.538 1.00 0.00 H new ATOM 0 HG2 PRO B 9 0.883 2.883 -2.371 1.00 0.00 H new ATOM 0 HG3 PRO B 9 0.233 4.351 -1.668 1.00 0.00 H new ATOM 0 HD2 PRO B 9 2.660 4.323 -2.934 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.328 5.416 -1.605 1.00 0.00 H new ATOM 50 N SER B 10 3.745 0.741 0.606 1.00 0.00 N ATOM 51 CA SER B 10 4.503 -0.504 0.727 1.00 0.00 C ATOM 52 C SER B 10 3.938 -1.811 0.164 1.00 0.00 C ATOM 53 O SER B 10 4.530 -2.848 0.427 1.00 0.00 O ATOM 54 CB SER B 10 4.867 -0.702 2.215 1.00 0.00 C ATOM 55 OG SER B 10 5.066 0.518 2.910 1.00 0.00 O ATOM 0 H SER B 10 3.705 1.194 1.519 1.00 0.00 H new ATOM 0 HA SER B 10 5.349 -0.334 0.061 1.00 0.00 H new ATOM 0 HB2 SER B 10 4.073 -1.266 2.704 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.774 -1.303 2.283 1.00 0.00 H new ATOM 0 HG SER B 10 5.291 0.329 3.845 1.00 0.00 H new ATOM 61 N GLY B 11 2.837 -1.776 -0.584 1.00 0.00 N ATOM 62 CA GLY B 11 2.051 -2.885 -1.139 1.00 0.00 C ATOM 63 C GLY B 11 1.323 -3.730 -0.084 1.00 0.00 C ATOM 64 O GLY B 11 0.176 -4.115 -0.309 1.00 0.00 O ATOM 0 H GLY B 11 2.428 -0.879 -0.845 1.00 0.00 H new ATOM 0 HA2 GLY B 11 1.316 -2.482 -1.836 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.713 -3.533 -1.714 1.00 0.00 H new ATOM 68 N ALA B 12 1.963 -4.023 1.059 1.00 0.00 N ATOM 69 CA ALA B 12 1.312 -4.478 2.280 1.00 0.00 C ATOM 70 C ALA B 12 0.453 -3.382 2.922 1.00 0.00 C ATOM 71 O ALA B 12 -0.464 -3.683 3.678 1.00 0.00 O ATOM 72 CB ALA B 12 2.406 -4.844 3.270 1.00 0.00 C ATOM 0 H ALA B 12 2.976 -3.945 1.153 1.00 0.00 H new ATOM 0 HA ALA B 12 0.664 -5.319 2.032 1.00 0.00 H new ATOM 0 HB1 ALA B 12 1.954 -5.190 4.200 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.026 -5.636 2.851 1.00 0.00 H new ATOM 0 HB3 ALA B 12 3.023 -3.968 3.471 1.00 0.00 H new ATOM 78 N GLU B 13 0.760 -2.116 2.615 1.00 0.00 N ATOM 79 CA GLU B 13 0.077 -0.925 3.069 1.00 0.00 C ATOM 80 C GLU B 13 -1.321 -0.854 2.443 1.00 0.00 C ATOM 81 O GLU B 13 -2.260 -0.389 3.076 1.00 0.00 O ATOM 82 CB GLU B 13 0.963 0.252 2.631 1.00 0.00 C ATOM 83 CG GLU B 13 0.676 1.552 3.397 1.00 0.00 C ATOM 84 CD GLU B 13 1.775 1.910 4.404 1.00 0.00 C ATOM 85 OE1 GLU B 13 2.207 1.001 5.144 1.00 0.00 O ATOM 86 OE2 GLU B 13 2.168 3.097 4.420 1.00 0.00 O ATOM 0 H GLU B 13 1.545 -1.895 2.002 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.070 -0.913 4.149 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.009 -0.019 2.771 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.819 0.428 1.565 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.563 2.369 2.685 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.274 1.455 3.923 1.00 0.00 H new ATOM 93 N ARG B 14 -1.447 -1.320 1.195 1.00 0.00 N ATOM 94 CA ARG B 14 -2.680 -1.373 0.427 1.00 0.00 C ATOM 95 C ARG B 14 -3.577 -2.559 0.874 1.00 0.00 C ATOM 96 O ARG B 14 -4.801 -2.444 0.897 1.00 0.00 O ATOM 97 CB ARG B 14 -2.308 -1.525 -1.046 1.00 0.00 C ATOM 98 CG ARG B 14 -1.241 -0.551 -1.626 1.00 0.00 C ATOM 99 CD ARG B 14 -0.853 -1.026 -3.012 1.00 0.00 C ATOM 100 NE ARG B 14 -2.063 -1.141 -3.820 1.00 0.00 N ATOM 101 CZ ARG B 14 -2.522 -0.289 -4.736 1.00 0.00 C ATOM 102 NH1 ARG B 14 -2.022 0.943 -4.869 1.00 0.00 N ATOM 103 NH2 ARG B 14 -3.508 -0.706 -5.525 1.00 0.00 N ATOM 0 H ARG B 14 -0.649 -1.686 0.675 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.249 -0.458 0.591 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -1.951 -2.543 -1.199 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -3.218 -1.415 -1.635 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -1.639 0.463 -1.672 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -0.365 -0.520 -0.978 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -0.157 -0.324 -3.471 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -0.344 -1.988 -2.954 1.00 0.00 H new ATOM 0 HE ARG B 14 -2.627 -1.977 -3.664 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -1.267 1.255 -4.259 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -2.396 1.571 -5.581 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -3.885 -1.648 -5.416 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -3.888 -0.084 -6.239 1.00 0.00 H new ATOM 117 N ARG B 15 -2.988 -3.710 1.234 1.00 0.00 N ATOM 118 CA ARG B 15 -3.643 -4.775 1.993 1.00 0.00 C ATOM 119 C ARG B 15 -4.049 -4.359 3.424 1.00 0.00 C ATOM 120 O ARG B 15 -5.039 -4.883 3.931 1.00 0.00 O ATOM 121 CB ARG B 15 -2.725 -6.015 1.965 1.00 0.00 C ATOM 122 CG ARG B 15 -3.264 -7.130 1.050 1.00 0.00 C ATOM 123 CD ARG B 15 -3.597 -6.687 -0.383 1.00 0.00 C ATOM 124 NE ARG B 15 -2.469 -6.048 -1.066 1.00 0.00 N ATOM 125 CZ ARG B 15 -2.492 -5.574 -2.320 1.00 0.00 C ATOM 126 NH1 ARG B 15 -3.548 -5.740 -3.126 1.00 0.00 N ATOM 127 NH2 ARG B 15 -1.421 -4.919 -2.763 1.00 0.00 N ATOM 0 H ARG B 15 -2.020 -3.926 0.997 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.595 -5.012 1.518 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.732 -5.720 1.626 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.614 -6.403 2.977 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -2.526 -7.931 1.005 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -4.162 -7.549 1.503 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -3.918 -7.555 -0.959 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -4.437 -5.993 -0.356 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.596 -5.956 -0.546 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -4.371 -6.241 -2.792 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -3.530 -5.365 -4.074 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.614 -4.790 -2.153 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -1.408 -4.546 -3.712 1.00 0.00 H new ATOM 141 N ARG B 16 -3.322 -3.440 4.083 1.00 0.00 N ATOM 142 CA ARG B 16 -3.739 -2.832 5.359 1.00 0.00 C ATOM 143 C ARG B 16 -4.944 -1.875 5.211 1.00 0.00 C ATOM 144 O ARG B 16 -5.738 -1.727 6.136 1.00 0.00 O ATOM 145 CB ARG B 16 -2.548 -2.076 5.975 1.00 0.00 C ATOM 146 CG ARG B 16 -1.675 -2.960 6.872 1.00 0.00 C ATOM 147 CD ARG B 16 -0.525 -2.149 7.477 1.00 0.00 C ATOM 148 NE ARG B 16 0.617 -2.046 6.554 1.00 0.00 N ATOM 149 CZ ARG B 16 1.879 -1.772 6.932 1.00 0.00 C ATOM 150 NH1 ARG B 16 2.160 -1.379 8.180 1.00 0.00 N ATOM 151 NH2 ARG B 16 2.883 -1.887 6.060 1.00 0.00 N ATOM 0 H ARG B 16 -2.424 -3.096 3.744 1.00 0.00 H new ATOM 0 HA ARG B 16 -4.061 -3.643 6.012 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -1.934 -1.662 5.175 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -2.922 -1.234 6.558 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.282 -3.390 7.669 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.275 -3.792 6.292 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.879 -1.150 7.730 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.200 -2.617 8.406 1.00 0.00 H new ATOM 0 HE ARG B 16 0.440 -2.192 5.560 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.411 -1.282 8.865 1.00 0.00 H new ATOM 0 HH12 ARG B 16 3.124 -1.176 8.446 1.00 0.00 H new ATOM 0 HH21 ARG B 16 2.695 -2.184 5.102 1.00 0.00 H new ATOM 0 HH22 ARG B 16 3.838 -1.678 6.351 1.00 0.00 H new ATOM 165 N ARG B 17 -5.075 -1.231 4.046 1.00 0.00 N ATOM 166 CA ARG B 17 -6.098 -0.239 3.653 1.00 0.00 C ATOM 167 C ARG B 17 -7.536 -0.745 3.722 1.00 0.00 C ATOM 168 O ARG B 17 -8.407 -0.134 4.331 1.00 0.00 O ATOM 169 CB ARG B 17 -5.823 0.185 2.194 1.00 0.00 C ATOM 170 CG ARG B 17 -5.585 1.663 1.965 1.00 0.00 C ATOM 171 CD ARG B 17 -4.407 2.038 2.850 1.00 0.00 C ATOM 172 NE ARG B 17 -3.324 2.703 2.120 1.00 0.00 N ATOM 173 CZ ARG B 17 -2.702 3.822 2.503 1.00 0.00 C ATOM 174 NH1 ARG B 17 -3.136 4.525 3.551 1.00 0.00 N ATOM 175 NH2 ARG B 17 -1.634 4.231 1.819 1.00 0.00 N ATOM 0 H ARG B 17 -4.416 -1.400 3.286 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.017 0.581 4.367 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -4.951 -0.363 1.836 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.669 -0.126 1.581 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -5.366 1.865 0.917 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -6.469 2.246 2.224 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -4.755 2.694 3.648 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -4.017 1.138 3.325 1.00 0.00 H new ATOM 0 HE ARG B 17 -3.019 2.275 1.246 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -3.954 4.210 4.073 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.650 5.377 3.830 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.304 3.692 1.018 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.146 5.083 2.096 1.00 0.00 H new ATOM 189 N ARG B 18 -7.761 -1.882 3.077 1.00 0.00 N ATOM 190 CA ARG B 18 -9.049 -2.577 3.044 1.00 0.00 C ATOM 191 C ARG B 18 -9.396 -3.206 4.393 1.00 0.00 C ATOM 192 O ARG B 18 -10.569 -3.357 4.716 1.00 0.00 O ATOM 193 CB ARG B 18 -9.091 -3.645 1.936 1.00 0.00 C ATOM 194 CG ARG B 18 -7.807 -4.467 1.778 1.00 0.00 C ATOM 195 CD ARG B 18 -8.070 -5.965 1.717 1.00 0.00 C ATOM 196 NE ARG B 18 -8.896 -6.308 2.872 1.00 0.00 N ATOM 197 CZ ARG B 18 -10.014 -7.041 2.898 1.00 0.00 C ATOM 198 NH1 ARG B 18 -10.520 -7.592 1.792 1.00 0.00 N ATOM 199 NH2 ARG B 18 -10.627 -7.215 4.069 1.00 0.00 N ATOM 0 H ARG B 18 -7.035 -2.363 2.546 1.00 0.00 H new ATOM 0 HA ARG B 18 -9.800 -1.820 2.821 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -9.917 -4.326 2.140 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -9.309 -3.154 0.987 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.291 -4.156 0.870 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -7.139 -4.254 2.613 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -8.578 -6.229 0.789 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -7.133 -6.521 1.736 1.00 0.00 H new ATOM 0 HE ARG B 18 -8.581 -5.943 3.771 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.052 -7.459 0.896 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -11.375 -8.146 1.843 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -10.241 -6.794 4.914 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -11.482 -7.769 4.120 1.00 0.00 H new ATOM 213 N ALA B 19 -8.368 -3.567 5.164 1.00 0.00 N ATOM 214 CA ALA B 19 -8.446 -4.096 6.517 1.00 0.00 C ATOM 215 C ALA B 19 -8.681 -2.997 7.568 1.00 0.00 C ATOM 216 O ALA B 19 -8.932 -3.300 8.732 1.00 0.00 O ATOM 217 CB ALA B 19 -7.129 -4.837 6.767 1.00 0.00 C ATOM 0 H ALA B 19 -7.405 -3.491 4.836 1.00 0.00 H new ATOM 0 HA ALA B 19 -9.302 -4.764 6.611 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -7.133 -5.256 7.773 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -7.020 -5.641 6.039 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -6.296 -4.142 6.667 1.00 0.00 H new ATOM 223 N ALA B 20 -8.602 -1.725 7.160 1.00 0.00 N ATOM 224 CA ALA B 20 -8.966 -0.566 7.965 1.00 0.00 C ATOM 225 C ALA B 20 -10.490 -0.427 7.975 1.00 0.00 C ATOM 226 O ALA B 20 -11.098 -0.076 8.983 1.00 0.00 O ATOM 227 CB ALA B 20 -8.371 0.677 7.300 1.00 0.00 C ATOM 0 H ALA B 20 -8.271 -1.472 6.229 1.00 0.00 H new ATOM 0 HA ALA B 20 -8.595 -0.678 8.984 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -8.629 1.561 7.884 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -7.287 0.579 7.250 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -8.773 0.778 6.292 1.00 0.00 H new ATOM 233 N ALA B 21 -11.076 -0.716 6.810 1.00 0.00 N ATOM 234 CA ALA B 21 -12.477 -0.591 6.488 1.00 0.00 C ATOM 235 C ALA B 21 -13.296 -1.858 6.776 1.00 0.00 C ATOM 236 O ALA B 21 -14.524 -1.771 6.825 1.00 0.00 O ATOM 237 CB ALA B 21 -12.529 -0.276 4.999 1.00 0.00 C ATOM 0 H ALA B 21 -10.535 -1.067 6.020 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.921 0.185 7.112 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -13.567 -0.168 4.686 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -11.993 0.653 4.805 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -12.064 -1.087 4.439 1.00 0.00 H new