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 3.026 4.295 -0.959 1.00 0.00 N ATOM 37 CA PRO B 9 2.232 3.214 -0.378 1.00 0.00 C ATOM 38 C PRO B 9 2.890 1.852 -0.581 1.00 0.00 C ATOM 39 O PRO B 9 2.920 1.316 -1.685 1.00 0.00 O ATOM 40 CB PRO B 9 0.818 3.309 -0.934 1.00 0.00 C ATOM 41 CG PRO B 9 0.815 4.496 -1.888 1.00 0.00 C ATOM 42 CD PRO B 9 2.194 5.125 -1.806 1.00 0.00 C ATOM 0 HA PRO B 9 2.177 3.323 0.705 1.00 0.00 H new ATOM 0 HB2 PRO B 9 0.542 2.391 -1.453 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.093 3.452 -0.132 1.00 0.00 H new ATOM 0 HG2 PRO B 9 0.597 4.174 -2.906 1.00 0.00 H new ATOM 0 HG3 PRO B 9 0.045 5.215 -1.609 1.00 0.00 H new ATOM 0 HD2 PRO B 9 2.632 5.210 -2.801 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.127 6.134 -1.400 1.00 0.00 H new ATOM 50 N SER B 10 3.412 1.318 0.527 1.00 0.00 N ATOM 51 CA SER B 10 4.338 0.196 0.614 1.00 0.00 C ATOM 52 C SER B 10 3.764 -1.186 0.325 1.00 0.00 C ATOM 53 O SER B 10 4.280 -2.121 0.915 1.00 0.00 O ATOM 54 CB SER B 10 5.036 0.222 1.985 1.00 0.00 C ATOM 55 OG SER B 10 5.533 1.509 2.294 1.00 0.00 O ATOM 0 H SER B 10 3.179 1.688 1.449 1.00 0.00 H new ATOM 0 HA SER B 10 5.046 0.348 -0.200 1.00 0.00 H new ATOM 0 HB2 SER B 10 4.334 -0.092 2.757 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.856 -0.496 1.989 1.00 0.00 H new ATOM 0 HG SER B 10 5.968 1.490 3.172 1.00 0.00 H new ATOM 61 N GLY B 11 2.746 -1.321 -0.539 1.00 0.00 N ATOM 62 CA GLY B 11 2.086 -2.553 -0.993 1.00 0.00 C ATOM 63 C GLY B 11 1.360 -3.337 0.106 1.00 0.00 C ATOM 64 O GLY B 11 0.210 -3.733 -0.074 1.00 0.00 O ATOM 0 H GLY B 11 2.328 -0.499 -0.975 1.00 0.00 H new ATOM 0 HA2 GLY B 11 1.368 -2.298 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.834 -3.202 -1.449 1.00 0.00 H new ATOM 68 N ALA B 12 2.030 -3.558 1.241 1.00 0.00 N ATOM 69 CA ALA B 12 1.454 -3.923 2.520 1.00 0.00 C ATOM 70 C ALA B 12 0.498 -2.825 2.992 1.00 0.00 C ATOM 71 O ALA B 12 -0.446 -3.124 3.716 1.00 0.00 O ATOM 72 CB ALA B 12 2.582 -4.054 3.552 1.00 0.00 C ATOM 0 H ALA B 12 3.046 -3.480 1.284 1.00 0.00 H new ATOM 0 HA ALA B 12 0.913 -4.864 2.415 1.00 0.00 H new ATOM 0 HB1 ALA B 12 2.160 -4.328 4.519 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.282 -4.824 3.230 1.00 0.00 H new ATOM 0 HB3 ALA B 12 3.106 -3.102 3.642 1.00 0.00 H new ATOM 78 N GLU B 13 0.741 -1.567 2.586 1.00 0.00 N ATOM 79 CA GLU B 13 -0.089 -0.424 2.893 1.00 0.00 C ATOM 80 C GLU B 13 -1.423 -0.655 2.216 1.00 0.00 C ATOM 81 O GLU B 13 -2.426 -0.654 2.914 1.00 0.00 O ATOM 82 CB GLU B 13 0.596 0.881 2.453 1.00 0.00 C ATOM 83 CG GLU B 13 -0.352 2.089 2.576 1.00 0.00 C ATOM 84 CD GLU B 13 0.326 3.466 2.687 1.00 0.00 C ATOM 85 OE1 GLU B 13 1.494 3.520 3.129 1.00 0.00 O ATOM 86 OE2 GLU B 13 -0.339 4.460 2.325 1.00 0.00 O ATOM 0 H GLU B 13 1.552 -1.326 2.016 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.246 -0.316 3.966 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.483 1.050 3.063 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.933 0.786 1.421 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.011 2.099 1.708 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.982 1.944 3.453 1.00 0.00 H new ATOM 93 N ARG B 14 -1.424 -0.846 0.888 1.00 0.00 N ATOM 94 CA ARG B 14 -2.589 -1.195 0.093 1.00 0.00 C ATOM 95 C ARG B 14 -3.445 -2.341 0.685 1.00 0.00 C ATOM 96 O ARG B 14 -4.663 -2.326 0.519 1.00 0.00 O ATOM 97 CB ARG B 14 -2.146 -1.400 -1.358 1.00 0.00 C ATOM 98 CG ARG B 14 -1.637 -0.054 -1.932 1.00 0.00 C ATOM 99 CD ARG B 14 -1.406 -0.125 -3.429 1.00 0.00 C ATOM 100 NE ARG B 14 -2.635 -0.585 -4.078 1.00 0.00 N ATOM 101 CZ ARG B 14 -3.607 0.141 -4.651 1.00 0.00 C ATOM 102 NH1 ARG B 14 -3.630 1.475 -4.585 1.00 0.00 N ATOM 103 NH2 ARG B 14 -4.580 -0.492 -5.307 1.00 0.00 N ATOM 0 H ARG B 14 -0.577 -0.756 0.327 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.294 -0.364 0.117 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -1.358 -2.151 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -2.978 -1.772 -1.955 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -2.362 0.730 -1.714 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -0.708 0.224 -1.435 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -1.121 0.854 -3.813 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -0.585 -0.806 -3.652 1.00 0.00 H new ATOM 0 HE ARG B 14 -2.771 -1.596 -4.097 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -2.893 1.974 -4.087 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -4.385 1.995 -5.033 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -4.576 -1.510 -5.366 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -5.328 0.042 -5.749 1.00 0.00 H new ATOM 117 N ARG B 15 -2.844 -3.327 1.366 1.00 0.00 N ATOM 118 CA ARG B 15 -3.521 -4.307 2.222 1.00 0.00 C ATOM 119 C ARG B 15 -3.963 -3.787 3.608 1.00 0.00 C ATOM 120 O ARG B 15 -5.034 -4.181 4.062 1.00 0.00 O ATOM 121 CB ARG B 15 -2.614 -5.543 2.330 1.00 0.00 C ATOM 122 CG ARG B 15 -2.933 -6.626 1.278 1.00 0.00 C ATOM 123 CD ARG B 15 -3.337 -6.170 -0.130 1.00 0.00 C ATOM 124 NE ARG B 15 -2.259 -5.475 -0.835 1.00 0.00 N ATOM 125 CZ ARG B 15 -2.160 -5.303 -2.155 1.00 0.00 C ATOM 126 NH1 ARG B 15 -3.110 -5.679 -3.017 1.00 0.00 N ATOM 127 NH2 ARG B 15 -1.055 -4.727 -2.607 1.00 0.00 N ATOM 0 H ARG B 15 -1.834 -3.468 1.333 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.470 -4.555 1.746 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.575 -5.234 2.220 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.714 -5.973 3.327 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -2.056 -7.266 1.182 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -3.739 -7.246 1.672 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -3.645 -7.038 -0.713 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -4.202 -5.511 -0.059 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.511 -5.084 -0.262 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -3.963 -6.122 -2.675 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -2.982 -5.523 -4.017 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.327 -4.437 -1.954 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.933 -4.574 -3.608 1.00 0.00 H new ATOM 141 N ARG B 16 -3.200 -2.927 4.303 1.00 0.00 N ATOM 142 CA ARG B 16 -3.650 -2.282 5.547 1.00 0.00 C ATOM 143 C ARG B 16 -4.860 -1.343 5.333 1.00 0.00 C ATOM 144 O ARG B 16 -5.462 -0.916 6.313 1.00 0.00 O ATOM 145 CB ARG B 16 -2.492 -1.548 6.249 1.00 0.00 C ATOM 146 CG ARG B 16 -1.629 -2.513 7.079 1.00 0.00 C ATOM 147 CD ARG B 16 -0.345 -1.854 7.589 1.00 0.00 C ATOM 148 NE ARG B 16 0.577 -1.513 6.492 1.00 0.00 N ATOM 149 CZ ARG B 16 1.852 -1.128 6.661 1.00 0.00 C ATOM 150 NH1 ARG B 16 2.397 -1.088 7.881 1.00 0.00 N ATOM 151 NH2 ARG B 16 2.593 -0.779 5.606 1.00 0.00 N ATOM 0 H ARG B 16 -2.257 -2.660 4.019 1.00 0.00 H new ATOM 0 HA ARG B 16 -3.992 -3.083 6.202 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -1.870 -1.052 5.504 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -2.894 -0.769 6.897 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.209 -2.877 7.927 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.372 -3.381 6.472 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.598 -0.950 8.144 1.00 0.00 H new ATOM 0 HD3 ARG B 16 0.155 -2.527 8.286 1.00 0.00 H new ATOM 0 HE ARG B 16 0.222 -1.574 5.538 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.843 -1.352 8.696 1.00 0.00 H new ATOM 0 HH12 ARG B 16 3.367 -0.794 7.997 1.00 0.00 H new ATOM 0 HH21 ARG B 16 2.190 -0.805 4.669 1.00 0.00 H new ATOM 0 HH22 ARG B 16 3.561 -0.487 5.737 1.00 0.00 H new ATOM 165 N ARG B 17 -5.218 -1.024 4.079 1.00 0.00 N ATOM 166 CA ARG B 17 -6.442 -0.288 3.709 1.00 0.00 C ATOM 167 C ARG B 17 -7.683 -1.158 3.887 1.00 0.00 C ATOM 168 O ARG B 17 -8.611 -0.769 4.586 1.00 0.00 O ATOM 169 CB ARG B 17 -6.488 0.144 2.241 1.00 0.00 C ATOM 170 CG ARG B 17 -5.821 1.484 1.943 1.00 0.00 C ATOM 171 CD ARG B 17 -4.319 1.322 2.054 1.00 0.00 C ATOM 172 NE ARG B 17 -3.608 2.210 1.140 1.00 0.00 N ATOM 173 CZ ARG B 17 -3.291 3.491 1.354 1.00 0.00 C ATOM 174 NH1 ARG B 17 -3.493 4.055 2.546 1.00 0.00 N ATOM 175 NH2 ARG B 17 -2.766 4.203 0.357 1.00 0.00 N ATOM 0 H ARG B 17 -4.650 -1.277 3.271 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.427 0.583 4.364 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -6.009 -0.626 1.636 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -7.530 0.195 1.925 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -6.090 1.825 0.943 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -6.171 2.243 2.643 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -4.006 1.528 3.078 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -4.048 0.288 1.840 1.00 0.00 H new ATOM 0 HE ARG B 17 -3.323 1.812 0.245 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -3.894 3.508 3.308 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -3.247 5.033 2.696 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -2.612 3.769 -0.553 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -2.519 5.182 0.504 1.00 0.00 H new ATOM 189 N ARG B 18 -7.703 -2.336 3.251 1.00 0.00 N ATOM 190 CA ARG B 18 -8.822 -3.263 3.389 1.00 0.00 C ATOM 191 C ARG B 18 -8.912 -3.765 4.837 1.00 0.00 C ATOM 192 O ARG B 18 -9.978 -4.181 5.274 1.00 0.00 O ATOM 193 CB ARG B 18 -8.794 -4.353 2.295 1.00 0.00 C ATOM 194 CG ARG B 18 -7.786 -5.506 2.415 1.00 0.00 C ATOM 195 CD ARG B 18 -8.444 -6.827 2.845 1.00 0.00 C ATOM 196 NE ARG B 18 -8.827 -6.740 4.257 1.00 0.00 N ATOM 197 CZ ARG B 18 -9.354 -7.663 5.066 1.00 0.00 C ATOM 198 NH1 ARG B 18 -9.660 -8.894 4.650 1.00 0.00 N ATOM 199 NH2 ARG B 18 -9.577 -7.316 6.334 1.00 0.00 N ATOM 0 H ARG B 18 -6.957 -2.665 2.638 1.00 0.00 H new ATOM 0 HA ARG B 18 -9.765 -2.747 3.207 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -9.790 -4.792 2.243 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.614 -3.857 1.341 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.287 -5.648 1.456 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -7.016 -5.236 3.138 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.321 -7.027 2.230 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -7.753 -7.657 2.694 1.00 0.00 H new ATOM 0 HE ARG B 18 -8.666 -5.831 4.690 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.493 -9.161 3.680 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -10.061 -9.568 5.302 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.346 -6.375 6.653 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -9.978 -7.991 6.985 1.00 0.00 H new ATOM 213 N ALA B 19 -7.787 -3.719 5.567 1.00 0.00 N ATOM 214 CA ALA B 19 -7.675 -4.000 6.995 1.00 0.00 C ATOM 215 C ALA B 19 -8.006 -2.794 7.901 1.00 0.00 C ATOM 216 O ALA B 19 -8.134 -2.963 9.112 1.00 0.00 O ATOM 217 CB ALA B 19 -6.253 -4.502 7.278 1.00 0.00 C ATOM 0 H ALA B 19 -6.889 -3.472 5.151 1.00 0.00 H new ATOM 0 HA ALA B 19 -8.420 -4.758 7.238 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -6.148 -4.718 8.341 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -6.066 -5.409 6.703 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -5.533 -3.736 6.991 1.00 0.00 H new ATOM 223 N ALA B 20 -8.144 -1.587 7.331 1.00 0.00 N ATOM 224 CA ALA B 20 -8.649 -0.388 8.009 1.00 0.00 C ATOM 225 C ALA B 20 -10.170 -0.269 7.878 1.00 0.00 C ATOM 226 O ALA B 20 -10.837 0.268 8.761 1.00 0.00 O ATOM 227 CB ALA B 20 -8.067 0.868 7.344 1.00 0.00 C ATOM 0 H ALA B 20 -7.899 -1.416 6.356 1.00 0.00 H new ATOM 0 HA ALA B 20 -8.360 -0.472 9.057 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -8.445 1.756 7.851 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -6.979 0.846 7.413 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -8.363 0.895 6.295 1.00 0.00 H new ATOM 233 N ALA B 21 -10.692 -0.782 6.760 1.00 0.00 N ATOM 234 CA ALA B 21 -12.025 -0.552 6.244 1.00 0.00 C ATOM 235 C ALA B 21 -12.934 -1.782 6.371 1.00 0.00 C ATOM 236 O ALA B 21 -14.157 -1.656 6.323 1.00 0.00 O ATOM 237 CB ALA B 21 -11.820 -0.115 4.795 1.00 0.00 C ATOM 0 H ALA B 21 -10.153 -1.407 6.161 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.548 0.211 6.821 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -12.788 0.079 4.333 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -11.218 0.793 4.771 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.308 -0.905 4.246 1.00 0.00 H new