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 3.277 4.122 -1.131 1.00 0.00 N ATOM 37 CA PRO B 9 2.912 3.165 -0.081 1.00 0.00 C ATOM 38 C PRO B 9 3.217 1.708 -0.391 1.00 0.00 C ATOM 39 O PRO B 9 2.994 1.245 -1.504 1.00 0.00 O ATOM 40 CB PRO B 9 1.439 3.403 0.202 1.00 0.00 C ATOM 41 CG PRO B 9 0.982 4.592 -0.628 1.00 0.00 C ATOM 42 CD PRO B 9 2.276 5.168 -1.169 1.00 0.00 C ATOM 0 HA PRO B 9 3.534 3.343 0.796 1.00 0.00 H new ATOM 0 HB2 PRO B 9 0.856 2.517 -0.049 1.00 0.00 H new ATOM 0 HB3 PRO B 9 1.282 3.597 1.263 1.00 0.00 H new ATOM 0 HG2 PRO B 9 0.312 4.286 -1.432 1.00 0.00 H new ATOM 0 HG3 PRO B 9 0.442 5.320 -0.022 1.00 0.00 H new ATOM 0 HD2 PRO B 9 2.137 5.527 -2.189 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.593 6.022 -0.571 1.00 0.00 H new ATOM 50 N SER B 10 3.729 1.025 0.640 1.00 0.00 N ATOM 51 CA SER B 10 4.381 -0.279 0.631 1.00 0.00 C ATOM 52 C SER B 10 3.665 -1.490 0.043 1.00 0.00 C ATOM 53 O SER B 10 4.255 -2.560 0.035 1.00 0.00 O ATOM 54 CB SER B 10 4.828 -0.651 2.057 1.00 0.00 C ATOM 55 OG SER B 10 5.709 0.311 2.591 1.00 0.00 O ATOM 0 H SER B 10 3.691 1.410 1.584 1.00 0.00 H new ATOM 0 HA SER B 10 5.191 -0.096 -0.075 1.00 0.00 H new ATOM 0 HB2 SER B 10 3.953 -0.742 2.701 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.317 -1.625 2.043 1.00 0.00 H new ATOM 0 HG SER B 10 5.972 0.046 3.497 1.00 0.00 H new ATOM 61 N GLY B 11 2.438 -1.356 -0.436 1.00 0.00 N ATOM 62 CA GLY B 11 1.570 -2.449 -0.887 1.00 0.00 C ATOM 63 C GLY B 11 1.077 -3.337 0.259 1.00 0.00 C ATOM 64 O GLY B 11 -0.110 -3.646 0.286 1.00 0.00 O ATOM 0 H GLY B 11 1.993 -0.443 -0.528 1.00 0.00 H new ATOM 0 HA2 GLY B 11 0.710 -2.030 -1.410 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.112 -3.062 -1.606 1.00 0.00 H new ATOM 68 N ALA B 12 1.931 -3.760 1.210 1.00 0.00 N ATOM 69 CA ALA B 12 1.455 -4.167 2.525 1.00 0.00 C ATOM 70 C ALA B 12 0.632 -3.027 3.138 1.00 0.00 C ATOM 71 O ALA B 12 -0.164 -3.271 4.038 1.00 0.00 O ATOM 72 CB ALA B 12 2.636 -4.494 3.432 1.00 0.00 C ATOM 0 H ALA B 12 2.941 -3.825 1.085 1.00 0.00 H new ATOM 0 HA ALA B 12 0.833 -5.057 2.424 1.00 0.00 H new ATOM 0 HB1 ALA B 12 2.269 -4.797 4.413 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.216 -5.306 2.995 1.00 0.00 H new ATOM 0 HB3 ALA B 12 3.268 -3.613 3.538 1.00 0.00 H new ATOM 78 N GLU B 13 0.828 -1.789 2.648 1.00 0.00 N ATOM 79 CA GLU B 13 0.050 -0.638 2.962 1.00 0.00 C ATOM 80 C GLU B 13 -1.356 -0.864 2.418 1.00 0.00 C ATOM 81 O GLU B 13 -2.284 -0.865 3.211 1.00 0.00 O ATOM 82 CB GLU B 13 0.766 0.575 2.361 1.00 0.00 C ATOM 83 CG GLU B 13 0.474 1.861 3.155 1.00 0.00 C ATOM 84 CD GLU B 13 1.722 2.524 3.760 1.00 0.00 C ATOM 85 OE1 GLU B 13 2.815 2.421 3.160 1.00 0.00 O ATOM 86 OE2 GLU B 13 1.559 3.136 4.835 1.00 0.00 O ATOM 0 H GLU B 13 1.580 -1.584 1.990 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.051 -0.457 4.032 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.841 0.393 2.346 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.451 0.707 1.326 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.021 2.576 2.498 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.226 1.628 3.958 1.00 0.00 H new ATOM 93 N ARG B 14 -1.535 -1.054 1.099 1.00 0.00 N ATOM 94 CA ARG B 14 -2.863 -1.218 0.507 1.00 0.00 C ATOM 95 C ARG B 14 -3.641 -2.386 1.146 1.00 0.00 C ATOM 96 O ARG B 14 -4.846 -2.279 1.377 1.00 0.00 O ATOM 97 CB ARG B 14 -2.765 -1.432 -1.002 1.00 0.00 C ATOM 98 CG ARG B 14 -2.133 -0.273 -1.796 1.00 0.00 C ATOM 99 CD ARG B 14 -2.061 -0.691 -3.256 1.00 0.00 C ATOM 100 NE ARG B 14 -3.406 -0.888 -3.829 1.00 0.00 N ATOM 101 CZ ARG B 14 -4.019 -0.068 -4.702 1.00 0.00 C ATOM 102 NH1 ARG B 14 -3.473 1.104 -5.036 1.00 0.00 N ATOM 103 NH2 ARG B 14 -5.189 -0.403 -5.257 1.00 0.00 N ATOM 0 H ARG B 14 -0.770 -1.097 0.425 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.411 -0.297 0.705 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -2.184 -2.335 -1.186 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -3.767 -1.613 -1.392 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -2.729 0.633 -1.688 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -1.137 -0.047 -1.414 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -1.529 0.069 -3.827 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -1.488 -1.614 -3.343 1.00 0.00 H new ATOM 0 HE ARG B 14 -3.917 -1.721 -3.537 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -2.582 1.386 -4.628 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -3.947 1.717 -5.699 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -5.630 -1.292 -5.020 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -5.640 0.230 -5.917 1.00 0.00 H new ATOM 117 N ARG B 15 -2.947 -3.494 1.430 1.00 0.00 N ATOM 118 CA ARG B 15 -3.460 -4.635 2.179 1.00 0.00 C ATOM 119 C ARG B 15 -3.770 -4.312 3.670 1.00 0.00 C ATOM 120 O ARG B 15 -4.675 -4.939 4.217 1.00 0.00 O ATOM 121 CB ARG B 15 -2.500 -5.823 2.012 1.00 0.00 C ATOM 122 CG ARG B 15 -2.780 -6.728 0.786 1.00 0.00 C ATOM 123 CD ARG B 15 -3.025 -6.111 -0.606 1.00 0.00 C ATOM 124 NE ARG B 15 -1.885 -5.336 -1.107 1.00 0.00 N ATOM 125 CZ ARG B 15 -1.668 -4.939 -2.367 1.00 0.00 C ATOM 126 NH1 ARG B 15 -2.608 -5.001 -3.311 1.00 0.00 N ATOM 127 NH2 ARG B 15 -0.466 -4.463 -2.681 1.00 0.00 N ATOM 0 H ARG B 15 -1.980 -3.620 1.132 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.430 -4.905 1.761 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.482 -5.440 1.936 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.544 -6.435 2.913 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.935 -7.410 0.691 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -3.653 -7.334 1.027 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -3.253 -6.908 -1.314 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -3.902 -5.465 -0.560 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.180 -5.070 -0.420 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -3.535 -5.362 -3.085 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -2.400 -4.688 -4.259 1.00 0.00 H new ATOM 0 HH21 ARG B 15 0.263 -4.408 -1.969 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.273 -4.153 -3.634 1.00 0.00 H new ATOM 141 N ARG B 16 -3.078 -3.375 4.353 1.00 0.00 N ATOM 142 CA ARG B 16 -3.492 -2.899 5.695 1.00 0.00 C ATOM 143 C ARG B 16 -4.802 -2.082 5.664 1.00 0.00 C ATOM 144 O ARG B 16 -5.588 -2.152 6.606 1.00 0.00 O ATOM 145 CB ARG B 16 -2.419 -2.020 6.370 1.00 0.00 C ATOM 146 CG ARG B 16 -1.337 -2.800 7.130 1.00 0.00 C ATOM 147 CD ARG B 16 -0.280 -1.844 7.700 1.00 0.00 C ATOM 148 NE ARG B 16 0.611 -1.345 6.643 1.00 0.00 N ATOM 149 CZ ARG B 16 1.940 -1.497 6.544 1.00 0.00 C ATOM 150 NH1 ARG B 16 2.654 -2.128 7.483 1.00 0.00 N ATOM 151 NH2 ARG B 16 2.570 -1.012 5.473 1.00 0.00 N ATOM 0 H ARG B 16 -2.230 -2.932 3.999 1.00 0.00 H new ATOM 0 HA ARG B 16 -3.641 -3.814 6.268 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -1.938 -1.407 5.607 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -2.911 -1.338 7.063 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -1.793 -3.370 7.939 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -0.862 -3.519 6.462 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.772 -1.004 8.191 1.00 0.00 H new ATOM 0 HD3 ARG B 16 0.307 -2.358 8.461 1.00 0.00 H new ATOM 0 HE ARG B 16 0.164 -0.818 5.893 1.00 0.00 H new ATOM 0 HH11 ARG B 16 2.189 -2.511 8.306 1.00 0.00 H new ATOM 0 HH12 ARG B 16 3.664 -2.226 7.376 1.00 0.00 H new ATOM 0 HH21 ARG B 16 2.041 -0.533 4.744 1.00 0.00 H new ATOM 0 HH22 ARG B 16 3.580 -1.120 5.383 1.00 0.00 H new ATOM 165 N ARG B 17 -5.039 -1.315 4.593 1.00 0.00 N ATOM 166 CA ARG B 17 -6.209 -0.430 4.420 1.00 0.00 C ATOM 167 C ARG B 17 -7.483 -1.253 4.329 1.00 0.00 C ATOM 168 O ARG B 17 -8.476 -0.979 4.993 1.00 0.00 O ATOM 169 CB ARG B 17 -6.136 0.410 3.129 1.00 0.00 C ATOM 170 CG ARG B 17 -5.503 1.788 3.323 1.00 0.00 C ATOM 171 CD ARG B 17 -4.007 1.655 3.497 1.00 0.00 C ATOM 172 NE ARG B 17 -3.246 1.963 2.273 1.00 0.00 N ATOM 173 CZ ARG B 17 -2.809 3.140 1.795 1.00 0.00 C ATOM 174 NH1 ARG B 17 -3.069 4.308 2.386 1.00 0.00 N ATOM 175 NH2 ARG B 17 -2.081 3.134 0.675 1.00 0.00 N ATOM 0 H ARG B 17 -4.405 -1.289 3.795 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.210 0.232 5.286 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.565 -0.140 2.381 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -7.143 0.536 2.731 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -5.722 2.421 2.463 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -5.936 2.276 4.196 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -3.681 2.321 4.296 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -3.774 0.639 3.814 1.00 0.00 H new ATOM 0 HE ARG B 17 -3.014 1.154 1.697 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -3.623 4.334 3.242 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.713 5.174 1.982 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.871 2.252 0.208 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.735 4.012 0.287 1.00 0.00 H new ATOM 189 N ARG B 18 -7.423 -2.275 3.485 1.00 0.00 N ATOM 190 CA ARG B 18 -8.517 -3.241 3.338 1.00 0.00 C ATOM 191 C ARG B 18 -8.736 -4.035 4.627 1.00 0.00 C ATOM 192 O ARG B 18 -9.853 -4.460 4.903 1.00 0.00 O ATOM 193 CB ARG B 18 -8.346 -4.132 2.093 1.00 0.00 C ATOM 194 CG ARG B 18 -7.060 -4.936 1.945 1.00 0.00 C ATOM 195 CD ARG B 18 -7.083 -6.412 2.347 1.00 0.00 C ATOM 196 NE ARG B 18 -8.011 -6.743 3.438 1.00 0.00 N ATOM 197 CZ ARG B 18 -8.422 -7.982 3.738 1.00 0.00 C ATOM 198 NH1 ARG B 18 -8.062 -9.013 2.969 1.00 0.00 N ATOM 199 NH2 ARG B 18 -9.191 -8.194 4.808 1.00 0.00 N ATOM 0 H ARG B 18 -6.621 -2.462 2.883 1.00 0.00 H new ATOM 0 HA ARG B 18 -9.434 -2.677 3.165 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -9.180 -4.834 2.070 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.442 -3.495 1.214 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -6.749 -4.879 0.902 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -6.288 -4.442 2.535 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -7.346 -7.007 1.473 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -6.077 -6.708 2.643 1.00 0.00 H new ATOM 0 HE ARG B 18 -8.367 -5.975 4.007 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -7.473 -8.858 2.151 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -8.376 -9.956 3.200 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.468 -7.411 5.400 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -9.502 -9.139 5.033 1.00 0.00 H new ATOM 213 N ALA B 19 -7.673 -4.231 5.412 1.00 0.00 N ATOM 214 CA ALA B 19 -7.701 -4.857 6.725 1.00 0.00 C ATOM 215 C ALA B 19 -8.134 -3.890 7.848 1.00 0.00 C ATOM 216 O ALA B 19 -8.184 -4.285 9.012 1.00 0.00 O ATOM 217 CB ALA B 19 -6.319 -5.474 6.951 1.00 0.00 C ATOM 0 H ALA B 19 -6.735 -3.944 5.134 1.00 0.00 H new ATOM 0 HA ALA B 19 -8.465 -5.634 6.758 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -6.292 -5.957 7.928 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -6.119 -6.213 6.175 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -5.561 -4.692 6.912 1.00 0.00 H new ATOM 223 N ALA B 20 -8.448 -2.630 7.509 1.00 0.00 N ATOM 224 CA ALA B 20 -9.266 -1.736 8.327 1.00 0.00 C ATOM 225 C ALA B 20 -10.761 -1.950 8.026 1.00 0.00 C ATOM 226 O ALA B 20 -11.606 -1.816 8.909 1.00 0.00 O ATOM 227 CB ALA B 20 -8.929 -0.278 7.979 1.00 0.00 C ATOM 0 H ALA B 20 -8.131 -2.200 6.640 1.00 0.00 H new ATOM 0 HA ALA B 20 -9.061 -1.948 9.376 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -9.537 0.391 8.587 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -7.874 -0.091 8.178 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -9.136 -0.098 6.924 1.00 0.00 H new ATOM 233 N ALA B 21 -11.060 -2.282 6.763 1.00 0.00 N ATOM 234 CA ALA B 21 -12.357 -2.178 6.115 1.00 0.00 C ATOM 235 C ALA B 21 -13.152 -3.477 5.929 1.00 0.00 C ATOM 236 O ALA B 21 -14.348 -3.409 5.644 1.00 0.00 O ATOM 237 CB ALA B 21 -12.050 -1.615 4.733 1.00 0.00 C ATOM 0 H ALA B 21 -10.350 -2.654 6.133 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.993 -1.571 6.759 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -12.977 -1.503 4.171 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -11.568 -0.643 4.835 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.385 -2.296 4.202 1.00 0.00 H new