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= 0.0323 USER MOD ----------------------------------------------------------------- ATOM 36 N PRO B 9 2.863 4.122 -0.776 1.00 0.00 N ATOM 37 CA PRO B 9 2.307 3.060 0.068 1.00 0.00 C ATOM 38 C PRO B 9 2.976 1.704 -0.226 1.00 0.00 C ATOM 39 O PRO B 9 2.951 1.221 -1.355 1.00 0.00 O ATOM 40 CB PRO B 9 0.803 3.070 -0.210 1.00 0.00 C ATOM 41 CG PRO B 9 0.656 3.718 -1.589 1.00 0.00 C ATOM 42 CD PRO B 9 1.863 4.624 -1.692 1.00 0.00 C ATOM 0 HA PRO B 9 2.497 3.227 1.128 1.00 0.00 H new ATOM 0 HB2 PRO B 9 0.394 2.060 -0.204 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.265 3.636 0.551 1.00 0.00 H new ATOM 0 HG2 PRO B 9 0.647 2.971 -2.383 1.00 0.00 H new ATOM 0 HG3 PRO B 9 -0.274 4.280 -1.670 1.00 0.00 H new ATOM 0 HD2 PRO B 9 2.248 4.635 -2.712 1.00 0.00 H new ATOM 0 HD3 PRO B 9 1.594 5.650 -1.442 1.00 0.00 H new ATOM 50 N SER B 10 3.568 1.114 0.822 1.00 0.00 N ATOM 51 CA SER B 10 4.450 -0.064 0.900 1.00 0.00 C ATOM 52 C SER B 10 3.932 -1.421 0.417 1.00 0.00 C ATOM 53 O SER B 10 4.530 -2.422 0.785 1.00 0.00 O ATOM 54 CB SER B 10 4.965 -0.192 2.350 1.00 0.00 C ATOM 55 OG SER B 10 5.262 1.069 2.918 1.00 0.00 O ATOM 0 H SER B 10 3.422 1.500 1.755 1.00 0.00 H new ATOM 0 HA SER B 10 5.226 0.155 0.166 1.00 0.00 H new ATOM 0 HB2 SER B 10 4.214 -0.696 2.959 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.859 -0.816 2.364 1.00 0.00 H new ATOM 0 HG SER B 10 5.583 0.947 3.836 1.00 0.00 H new ATOM 61 N GLY B 11 2.862 -1.467 -0.378 1.00 0.00 N ATOM 62 CA GLY B 11 2.123 -2.646 -0.846 1.00 0.00 C ATOM 63 C GLY B 11 1.443 -3.410 0.302 1.00 0.00 C ATOM 64 O GLY B 11 0.272 -3.756 0.187 1.00 0.00 O ATOM 0 H GLY B 11 2.453 -0.607 -0.744 1.00 0.00 H new ATOM 0 HA2 GLY B 11 1.368 -2.334 -1.568 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.807 -3.315 -1.369 1.00 0.00 H new ATOM 68 N ALA B 12 2.130 -3.691 1.416 1.00 0.00 N ATOM 69 CA ALA B 12 1.499 -4.107 2.656 1.00 0.00 C ATOM 70 C ALA B 12 0.607 -3.000 3.208 1.00 0.00 C ATOM 71 O ALA B 12 -0.378 -3.298 3.872 1.00 0.00 O ATOM 72 CB ALA B 12 2.585 -4.384 3.679 1.00 0.00 C ATOM 0 H ALA B 12 3.147 -3.633 1.474 1.00 0.00 H new ATOM 0 HA ALA B 12 0.895 -4.993 2.461 1.00 0.00 H new ATOM 0 HB1 ALA B 12 2.129 -4.698 4.618 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.239 -5.175 3.311 1.00 0.00 H new ATOM 0 HB3 ALA B 12 3.169 -3.478 3.844 1.00 0.00 H new ATOM 78 N GLU B 13 0.954 -1.735 2.933 1.00 0.00 N ATOM 79 CA GLU B 13 0.167 -0.573 3.257 1.00 0.00 C ATOM 80 C GLU B 13 -1.109 -0.578 2.429 1.00 0.00 C ATOM 81 O GLU B 13 -2.187 -0.334 2.962 1.00 0.00 O ATOM 82 CB GLU B 13 1.034 0.672 3.028 1.00 0.00 C ATOM 83 CG GLU B 13 0.443 1.904 3.718 1.00 0.00 C ATOM 84 CD GLU B 13 1.335 2.491 4.818 1.00 0.00 C ATOM 85 OE1 GLU B 13 1.665 1.748 5.763 1.00 0.00 O ATOM 86 OE2 GLU B 13 1.680 3.684 4.702 1.00 0.00 O ATOM 0 H GLU B 13 1.827 -1.502 2.460 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.143 -0.575 4.302 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.040 0.490 3.406 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.125 0.861 1.958 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.255 2.673 2.968 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.522 1.638 4.150 1.00 0.00 H new ATOM 93 N ARG B 14 -0.984 -0.856 1.129 1.00 0.00 N ATOM 94 CA ARG B 14 -2.108 -1.112 0.256 1.00 0.00 C ATOM 95 C ARG B 14 -3.044 -2.241 0.756 1.00 0.00 C ATOM 96 O ARG B 14 -4.237 -2.185 0.466 1.00 0.00 O ATOM 97 CB ARG B 14 -1.566 -1.301 -1.157 1.00 0.00 C ATOM 98 CG ARG B 14 -0.726 -0.092 -1.668 1.00 0.00 C ATOM 99 CD ARG B 14 -0.342 -0.235 -3.132 1.00 0.00 C ATOM 100 NE ARG B 14 -1.552 -0.600 -3.863 1.00 0.00 N ATOM 101 CZ ARG B 14 -2.506 0.192 -4.355 1.00 0.00 C ATOM 102 NH1 ARG B 14 -2.418 1.524 -4.282 1.00 0.00 N ATOM 103 NH2 ARG B 14 -3.552 -0.411 -4.922 1.00 0.00 N ATOM 0 H ARG B 14 -0.082 -0.908 0.657 1.00 0.00 H new ATOM 0 HA ARG B 14 -2.780 -0.254 0.256 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -0.949 -2.199 -1.184 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -2.400 -1.467 -1.838 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -1.296 0.827 -1.532 1.00 0.00 H new ATOM 0 HG3 ARG B 14 0.177 0.001 -1.065 1.00 0.00 H new ATOM 0 HD2 ARG B 14 0.071 0.698 -3.514 1.00 0.00 H new ATOM 0 HD3 ARG B 14 0.427 -0.998 -3.255 1.00 0.00 H new ATOM 0 HE ARG B 14 -1.686 -1.599 -4.019 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -1.607 1.958 -3.842 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -3.162 2.106 -4.666 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -3.593 -1.429 -4.963 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -4.311 0.146 -5.315 1.00 0.00 H new ATOM 117 N ARG B 15 -2.544 -3.250 1.490 1.00 0.00 N ATOM 118 CA ARG B 15 -3.327 -4.214 2.275 1.00 0.00 C ATOM 119 C ARG B 15 -3.674 -3.865 3.753 1.00 0.00 C ATOM 120 O ARG B 15 -4.542 -4.540 4.310 1.00 0.00 O ATOM 121 CB ARG B 15 -2.619 -5.573 2.154 1.00 0.00 C ATOM 122 CG ARG B 15 -3.191 -6.425 1.012 1.00 0.00 C ATOM 123 CD ARG B 15 -3.247 -5.829 -0.405 1.00 0.00 C ATOM 124 NE ARG B 15 -1.981 -5.285 -0.903 1.00 0.00 N ATOM 125 CZ ARG B 15 -1.627 -5.194 -2.195 1.00 0.00 C ATOM 126 NH1 ARG B 15 -2.367 -5.707 -3.183 1.00 0.00 N ATOM 127 NH2 ARG B 15 -0.494 -4.566 -2.497 1.00 0.00 N ATOM 0 H ARG B 15 -1.541 -3.421 1.554 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.326 -4.209 1.840 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.554 -5.412 1.987 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.716 -6.116 3.094 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -2.605 -7.343 0.960 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -4.206 -6.710 1.290 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -3.588 -6.602 -1.094 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -3.995 -5.037 -0.419 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.313 -4.947 -0.210 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -3.239 -6.191 -2.969 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -2.060 -5.615 -4.151 1.00 0.00 H new ATOM 0 HH21 ARG B 15 0.082 -4.168 -1.755 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.201 -4.482 -3.470 1.00 0.00 H new ATOM 141 N ARG B 16 -3.062 -2.866 4.419 1.00 0.00 N ATOM 142 CA ARG B 16 -3.545 -2.317 5.706 1.00 0.00 C ATOM 143 C ARG B 16 -4.867 -1.559 5.539 1.00 0.00 C ATOM 144 O ARG B 16 -5.606 -1.368 6.499 1.00 0.00 O ATOM 145 CB ARG B 16 -2.540 -1.302 6.285 1.00 0.00 C ATOM 146 CG ARG B 16 -1.577 -1.914 7.305 1.00 0.00 C ATOM 147 CD ARG B 16 -0.481 -0.911 7.680 1.00 0.00 C ATOM 148 NE ARG B 16 0.559 -0.881 6.650 1.00 0.00 N ATOM 149 CZ ARG B 16 1.865 -1.175 6.762 1.00 0.00 C ATOM 150 NH1 ARG B 16 2.413 -1.542 7.923 1.00 0.00 N ATOM 151 NH2 ARG B 16 2.643 -1.101 5.681 1.00 0.00 N ATOM 0 H ARG B 16 -2.214 -2.413 4.079 1.00 0.00 H new ATOM 0 HA ARG B 16 -3.672 -3.174 6.367 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -1.964 -0.866 5.469 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -3.089 -0.488 6.758 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.126 -2.212 8.198 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.126 -2.816 6.892 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.914 0.083 7.798 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.043 -1.184 8.640 1.00 0.00 H new ATOM 0 HE ARG B 16 0.250 -0.598 5.720 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.836 -1.606 8.762 1.00 0.00 H new ATOM 0 HH12 ARG B 16 3.409 -1.758 7.971 1.00 0.00 H new ATOM 0 HH21 ARG B 16 2.245 -0.824 4.784 1.00 0.00 H new ATOM 0 HH22 ARG B 16 3.636 -1.321 5.752 1.00 0.00 H new ATOM 165 N ARG B 17 -5.156 -1.130 4.314 1.00 0.00 N ATOM 166 CA ARG B 17 -6.288 -0.299 3.942 1.00 0.00 C ATOM 167 C ARG B 17 -7.619 -1.028 3.968 1.00 0.00 C ATOM 168 O ARG B 17 -8.590 -0.526 4.526 1.00 0.00 O ATOM 169 CB ARG B 17 -6.031 0.155 2.522 1.00 0.00 C ATOM 170 CG ARG B 17 -5.070 1.335 2.533 1.00 0.00 C ATOM 171 CD ARG B 17 -4.753 1.603 1.077 1.00 0.00 C ATOM 172 NE ARG B 17 -3.588 2.468 0.940 1.00 0.00 N ATOM 173 CZ ARG B 17 -3.280 3.085 -0.202 1.00 0.00 C ATOM 174 NH1 ARG B 17 -3.986 2.875 -1.315 1.00 0.00 N ATOM 175 NH2 ARG B 17 -2.253 3.922 -0.226 1.00 0.00 N ATOM 0 H ARG B 17 -4.572 -1.368 3.512 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.366 0.515 4.662 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.612 -0.664 1.937 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.969 0.440 2.045 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -5.523 2.207 3.004 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -4.166 1.102 3.096 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -4.571 0.660 0.563 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -5.613 2.068 0.595 1.00 0.00 H new ATOM 0 HE ARG B 17 -2.984 2.607 1.750 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -4.778 2.232 -1.303 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -3.734 3.357 -2.178 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.710 4.087 0.621 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -2.006 4.401 -1.092 1.00 0.00 H new ATOM 189 N ARG B 18 -7.663 -2.213 3.361 1.00 0.00 N ATOM 190 CA ARG B 18 -8.856 -3.056 3.473 1.00 0.00 C ATOM 191 C ARG B 18 -9.099 -3.477 4.938 1.00 0.00 C ATOM 192 O ARG B 18 -10.244 -3.592 5.368 1.00 0.00 O ATOM 193 CB ARG B 18 -8.839 -4.195 2.436 1.00 0.00 C ATOM 194 CG ARG B 18 -7.692 -5.215 2.490 1.00 0.00 C ATOM 195 CD ARG B 18 -8.180 -6.607 2.903 1.00 0.00 C ATOM 196 NE ARG B 18 -8.721 -6.562 4.263 1.00 0.00 N ATOM 197 CZ ARG B 18 -9.469 -7.487 4.875 1.00 0.00 C ATOM 198 NH1 ARG B 18 -9.780 -8.650 4.299 1.00 0.00 N ATOM 199 NH2 ARG B 18 -9.915 -7.229 6.101 1.00 0.00 N ATOM 0 H ARG B 18 -6.907 -2.606 2.799 1.00 0.00 H new ATOM 0 HA ARG B 18 -9.741 -2.477 3.209 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -9.776 -4.744 2.530 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.834 -3.742 1.445 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.213 -5.274 1.513 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -6.935 -4.872 3.195 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -8.945 -6.954 2.209 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -7.357 -7.320 2.853 1.00 0.00 H new ATOM 0 HE ARG B 18 -8.502 -5.728 4.807 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.445 -8.859 3.359 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -10.353 -9.330 4.799 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.685 -6.343 6.552 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -10.487 -7.917 6.591 1.00 0.00 H new ATOM 213 N ALA B 19 -8.012 -3.699 5.686 1.00 0.00 N ATOM 214 CA ALA B 19 -7.980 -3.951 7.130 1.00 0.00 C ATOM 215 C ALA B 19 -8.321 -2.716 7.997 1.00 0.00 C ATOM 216 O ALA B 19 -8.587 -2.867 9.189 1.00 0.00 O ATOM 217 CB ALA B 19 -6.589 -4.487 7.476 1.00 0.00 C ATOM 0 H ALA B 19 -7.078 -3.708 5.276 1.00 0.00 H new ATOM 0 HA ALA B 19 -8.760 -4.676 7.362 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -6.531 -4.685 8.546 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -6.407 -5.410 6.926 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -5.836 -3.748 7.203 1.00 0.00 H new ATOM 223 N ALA B 20 -8.318 -1.502 7.424 1.00 0.00 N ATOM 224 CA ALA B 20 -8.802 -0.276 8.073 1.00 0.00 C ATOM 225 C ALA B 20 -10.327 -0.232 8.077 1.00 0.00 C ATOM 226 O ALA B 20 -10.950 0.337 8.973 1.00 0.00 O ATOM 227 CB ALA B 20 -8.376 0.951 7.258 1.00 0.00 C ATOM 0 H ALA B 20 -7.972 -1.343 6.478 1.00 0.00 H new ATOM 0 HA ALA B 20 -8.394 -0.270 9.084 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -8.739 1.856 7.746 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -7.288 0.985 7.193 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -8.798 0.886 6.255 1.00 0.00 H new ATOM 233 N ALA B 21 -10.897 -0.852 7.043 1.00 0.00 N ATOM 234 CA ALA B 21 -12.268 -0.719 6.639 1.00 0.00 C ATOM 235 C ALA B 21 -13.128 -1.872 7.174 1.00 0.00 C ATOM 236 O ALA B 21 -14.309 -1.658 7.442 1.00 0.00 O ATOM 237 CB ALA B 21 -12.200 -0.576 5.125 1.00 0.00 C ATOM 0 H ALA B 21 -10.374 -1.490 6.443 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.776 0.148 7.061 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -13.208 -0.468 4.724 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -11.611 0.305 4.869 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.732 -1.462 4.696 1.00 0.00 H new