USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 : A 682 THR OG1 : rot 31:sc= 0.208 USER MOD Single : A 684 THR OG1 : rot 180:sc= 0 USER MOD Single : A 686 TYR OH : rot 180:sc= 0 USER MOD Single : A 687 SER OG : rot 95:sc= 1.25 USER MOD Single : A 691 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 682 -13.366 -1.172 -1.324 1.00 71.24 N ATOM 84 CA THR A 682 -12.367 -0.262 -1.883 1.00 5.42 C ATOM 85 C THR A 682 -11.803 0.736 -0.863 1.00 15.05 C ATOM 86 O THR A 682 -10.600 1.038 -0.886 1.00 12.22 O ATOM 87 CB THR A 682 -13.002 0.507 -3.069 1.00 21.34 C ATOM 88 OG1 THR A 682 -13.540 -0.441 -4.007 1.00 33.21 O ATOM 89 CG2 THR A 682 -11.980 1.378 -3.785 1.00 74.43 C ATOM 0 HA THR A 682 -11.524 -0.871 -2.210 1.00 5.42 H new ATOM 0 HB THR A 682 -13.786 1.153 -2.673 1.00 21.34 H new ATOM 0 HG1 THR A 682 -13.842 -1.240 -3.527 1.00 33.21 H new ATOM 0 HG21 THR A 682 -12.463 1.901 -4.610 1.00 74.43 H new ATOM 0 HG22 THR A 682 -11.568 2.105 -3.085 1.00 74.43 H new ATOM 0 HG23 THR A 682 -11.176 0.752 -4.173 1.00 74.43 H new ATOM 97 N GLU A 683 -12.626 1.185 0.055 1.00 44.33 N ATOM 98 CA GLU A 683 -12.182 2.192 1.007 1.00 33.21 C ATOM 99 C GLU A 683 -11.194 1.623 1.982 1.00 0.31 C ATOM 100 O GLU A 683 -10.142 2.200 2.213 1.00 4.44 O ATOM 101 CB GLU A 683 -13.335 2.833 1.759 1.00 12.30 C ATOM 102 CG GLU A 683 -14.300 3.584 0.886 1.00 4.43 C ATOM 103 CD GLU A 683 -13.617 4.644 0.077 1.00 22.52 C ATOM 104 OE1 GLU A 683 -13.060 5.587 0.665 1.00 71.30 O ATOM 105 OE2 GLU A 683 -13.653 4.563 -1.173 1.00 61.04 O ATOM 0 H GLU A 683 -13.593 0.879 0.168 1.00 44.33 H new ATOM 0 HA GLU A 683 -11.696 2.970 0.419 1.00 33.21 H new ATOM 0 HB2 GLU A 683 -13.879 2.057 2.298 1.00 12.30 H new ATOM 0 HB3 GLU A 683 -12.931 3.516 2.506 1.00 12.30 H new ATOM 0 HG2 GLU A 683 -14.803 2.886 0.217 1.00 4.43 H new ATOM 0 HG3 GLU A 683 -15.070 4.042 1.507 1.00 4.43 H new ATOM 112 N THR A 684 -11.513 0.487 2.531 1.00 53.51 N ATOM 113 CA THR A 684 -10.660 -0.113 3.500 1.00 34.41 C ATOM 114 C THR A 684 -9.428 -0.711 2.828 1.00 25.32 C ATOM 115 O THR A 684 -8.310 -0.538 3.307 1.00 3.41 O ATOM 116 CB THR A 684 -11.407 -1.183 4.303 1.00 11.24 C ATOM 117 OG1 THR A 684 -12.616 -0.607 4.849 1.00 10.32 O ATOM 118 CG2 THR A 684 -10.540 -1.683 5.445 1.00 4.44 C ATOM 0 H THR A 684 -12.361 -0.039 2.320 1.00 53.51 H new ATOM 0 HA THR A 684 -10.336 0.663 4.193 1.00 34.41 H new ATOM 0 HB THR A 684 -11.649 -2.017 3.645 1.00 11.24 H new ATOM 0 HG1 THR A 684 -13.099 -1.287 5.363 1.00 10.32 H new ATOM 0 HG21 THR A 684 -11.082 -2.443 6.008 1.00 4.44 H new ATOM 0 HG22 THR A 684 -9.623 -2.114 5.044 1.00 4.44 H new ATOM 0 HG23 THR A 684 -10.292 -0.851 6.104 1.00 4.44 H new ATOM 126 N VAL A 685 -9.643 -1.353 1.690 1.00 44.00 N ATOM 127 CA VAL A 685 -8.576 -2.011 0.950 1.00 4.20 C ATOM 128 C VAL A 685 -7.496 -1.040 0.543 1.00 64.22 C ATOM 129 O VAL A 685 -6.336 -1.252 0.837 1.00 4.40 O ATOM 130 CB VAL A 685 -9.115 -2.734 -0.290 1.00 73.31 C ATOM 131 CG1 VAL A 685 -7.982 -3.356 -1.104 1.00 63.12 C ATOM 132 CG2 VAL A 685 -10.091 -3.795 0.133 1.00 42.12 C ATOM 0 H VAL A 685 -10.561 -1.433 1.253 1.00 44.00 H new ATOM 0 HA VAL A 685 -8.141 -2.749 1.624 1.00 4.20 H new ATOM 0 HB VAL A 685 -9.619 -2.004 -0.924 1.00 73.31 H new ATOM 0 HG11 VAL A 685 -8.396 -3.861 -1.977 1.00 63.12 H new ATOM 0 HG12 VAL A 685 -7.296 -2.574 -1.429 1.00 63.12 H new ATOM 0 HG13 VAL A 685 -7.445 -4.077 -0.488 1.00 63.12 H new ATOM 0 HG21 VAL A 685 -10.474 -4.309 -0.748 1.00 42.12 H new ATOM 0 HG22 VAL A 685 -9.589 -4.513 0.782 1.00 42.12 H new ATOM 0 HG23 VAL A 685 -10.918 -3.334 0.673 1.00 42.12 H new ATOM 142 N TYR A 686 -7.863 0.036 -0.097 1.00 60.44 N ATOM 143 CA TYR A 686 -6.864 0.973 -0.503 1.00 33.53 C ATOM 144 C TYR A 686 -6.250 1.716 0.648 1.00 73.32 C ATOM 145 O TYR A 686 -5.111 2.150 0.564 1.00 51.41 O ATOM 146 CB TYR A 686 -7.308 1.855 -1.648 1.00 11.20 C ATOM 147 CG TYR A 686 -7.355 1.078 -2.937 1.00 45.33 C ATOM 148 CD1 TYR A 686 -6.177 0.754 -3.588 1.00 1.25 C ATOM 149 CD2 TYR A 686 -8.547 0.659 -3.493 1.00 25.44 C ATOM 150 CE1 TYR A 686 -6.179 0.034 -4.757 1.00 2.21 C ATOM 151 CE2 TYR A 686 -8.564 -0.065 -4.673 1.00 62.52 C ATOM 152 CZ TYR A 686 -7.373 -0.373 -5.298 1.00 32.42 C ATOM 153 OH TYR A 686 -7.377 -1.102 -6.473 1.00 14.11 O ATOM 0 H TYR A 686 -8.823 0.279 -0.342 1.00 60.44 H new ATOM 0 HA TYR A 686 -6.046 0.381 -0.914 1.00 33.53 H new ATOM 0 HB2 TYR A 686 -8.293 2.270 -1.432 1.00 11.20 H new ATOM 0 HB3 TYR A 686 -6.623 2.697 -1.751 1.00 11.20 H new ATOM 0 HD1 TYR A 686 -5.236 1.075 -3.167 1.00 1.25 H new ATOM 0 HD2 TYR A 686 -9.478 0.899 -3.001 1.00 25.44 H new ATOM 0 HE1 TYR A 686 -5.248 -0.210 -5.247 1.00 2.21 H new ATOM 0 HE2 TYR A 686 -9.502 -0.386 -5.101 1.00 62.52 H new ATOM 0 HH TYR A 686 -8.300 -1.314 -6.723 1.00 14.11 H new ATOM 163 N SER A 687 -6.970 1.821 1.740 1.00 22.22 N ATOM 164 CA SER A 687 -6.407 2.434 2.919 1.00 33.24 C ATOM 165 C SER A 687 -5.364 1.504 3.562 1.00 71.54 C ATOM 166 O SER A 687 -4.331 1.960 4.048 1.00 51.12 O ATOM 167 CB SER A 687 -7.488 2.865 3.895 1.00 62.34 C ATOM 168 OG SER A 687 -8.359 3.810 3.270 1.00 3.14 O ATOM 0 H SER A 687 -7.932 1.496 1.837 1.00 22.22 H new ATOM 0 HA SER A 687 -5.889 3.346 2.621 1.00 33.24 H new ATOM 0 HB2 SER A 687 -8.057 1.997 4.227 1.00 62.34 H new ATOM 0 HB3 SER A 687 -7.034 3.307 4.782 1.00 62.34 H new ATOM 0 HG SER A 687 -9.140 3.344 2.905 1.00 3.14 H new ATOM 174 N GLU A 688 -5.619 0.195 3.534 1.00 0.42 N ATOM 175 CA GLU A 688 -4.641 -0.751 4.031 1.00 54.43 C ATOM 176 C GLU A 688 -3.472 -0.880 3.064 1.00 33.24 C ATOM 177 O GLU A 688 -2.349 -1.132 3.474 1.00 52.35 O ATOM 178 CB GLU A 688 -5.255 -2.094 4.442 1.00 54.31 C ATOM 179 CG GLU A 688 -6.046 -2.800 3.380 1.00 12.23 C ATOM 180 CD GLU A 688 -6.719 -4.030 3.903 1.00 45.41 C ATOM 181 OE1 GLU A 688 -7.760 -3.899 4.567 1.00 23.21 O ATOM 182 OE2 GLU A 688 -6.222 -5.148 3.668 1.00 11.22 O ATOM 0 H GLU A 688 -6.480 -0.221 3.178 1.00 0.42 H new ATOM 0 HA GLU A 688 -4.238 -0.348 4.960 1.00 54.43 H new ATOM 0 HB2 GLU A 688 -4.452 -2.754 4.771 1.00 54.31 H new ATOM 0 HB3 GLU A 688 -5.903 -1.928 5.302 1.00 54.31 H new ATOM 0 HG2 GLU A 688 -6.797 -2.121 2.976 1.00 12.23 H new ATOM 0 HG3 GLU A 688 -5.385 -3.071 2.557 1.00 12.23 H new ATOM 189 N VAL A 689 -3.739 -0.669 1.777 1.00 75.12 N ATOM 190 CA VAL A 689 -2.674 -0.593 0.783 1.00 0.12 C ATOM 191 C VAL A 689 -1.796 0.634 1.065 1.00 32.13 C ATOM 192 O VAL A 689 -0.591 0.582 0.903 1.00 71.23 O ATOM 193 CB VAL A 689 -3.213 -0.566 -0.684 1.00 3.13 C ATOM 194 CG1 VAL A 689 -2.076 -0.367 -1.685 1.00 41.12 C ATOM 195 CG2 VAL A 689 -3.929 -1.863 -0.995 1.00 75.41 C ATOM 0 H VAL A 689 -4.679 -0.548 1.401 1.00 75.12 H new ATOM 0 HA VAL A 689 -2.077 -1.501 0.870 1.00 0.12 H new ATOM 0 HB VAL A 689 -3.906 0.271 -0.772 1.00 3.13 H new ATOM 0 HG11 VAL A 689 -2.481 -0.352 -2.697 1.00 41.12 H new ATOM 0 HG12 VAL A 689 -1.573 0.579 -1.481 1.00 41.12 H new ATOM 0 HG13 VAL A 689 -1.362 -1.185 -1.592 1.00 41.12 H new ATOM 0 HG21 VAL A 689 -4.302 -1.836 -2.019 1.00 75.41 H new ATOM 0 HG22 VAL A 689 -3.236 -2.697 -0.882 1.00 75.41 H new ATOM 0 HG23 VAL A 689 -4.765 -1.991 -0.308 1.00 75.41 H new ATOM 205 N ARG A 690 -2.416 1.723 1.530 1.00 0.25 N ATOM 206 CA ARG A 690 -1.688 2.914 1.927 1.00 31.30 C ATOM 207 C ARG A 690 -0.769 2.627 3.116 1.00 21.33 C ATOM 208 O ARG A 690 0.310 3.215 3.240 1.00 30.45 O ATOM 209 CB ARG A 690 -2.641 4.061 2.240 1.00 30.32 C ATOM 210 CG ARG A 690 -3.408 4.596 1.043 1.00 10.33 C ATOM 211 CD ARG A 690 -2.484 5.091 -0.069 1.00 55.41 C ATOM 212 NE ARG A 690 -3.259 5.667 -1.175 1.00 62.42 N ATOM 213 CZ ARG A 690 -2.788 6.003 -2.383 1.00 71.43 C ATOM 214 NH1 ARG A 690 -1.511 5.827 -2.689 1.00 35.45 N ATOM 215 NH2 ARG A 690 -3.611 6.515 -3.287 1.00 52.31 N ATOM 0 H ARG A 690 -3.428 1.796 1.638 1.00 0.25 H new ATOM 0 HA ARG A 690 -1.064 3.217 1.086 1.00 31.30 H new ATOM 0 HB2 ARG A 690 -3.356 3.726 2.992 1.00 30.32 H new ATOM 0 HB3 ARG A 690 -2.071 4.878 2.683 1.00 30.32 H new ATOM 0 HG2 ARG A 690 -4.056 3.812 0.651 1.00 10.33 H new ATOM 0 HG3 ARG A 690 -4.054 5.413 1.365 1.00 10.33 H new ATOM 0 HD2 ARG A 690 -1.798 5.839 0.328 1.00 55.41 H new ATOM 0 HD3 ARG A 690 -1.876 4.265 -0.437 1.00 55.41 H new ATOM 0 HE ARG A 690 -4.252 5.827 -1.007 1.00 62.42 H new ATOM 0 HH11 ARG A 690 -0.871 5.431 -2.000 1.00 35.45 H new ATOM 0 HH12 ARG A 690 -1.167 6.088 -3.613 1.00 35.45 H new ATOM 0 HH21 ARG A 690 -4.596 6.651 -3.061 1.00 52.31 H new ATOM 0 HH22 ARG A 690 -3.259 6.773 -4.209 1.00 52.31 H new ATOM 229 N LYS A 691 -1.187 1.706 3.970 1.00 64.52 N ATOM 230 CA LYS A 691 -0.371 1.264 5.094 1.00 33.01 C ATOM 231 C LYS A 691 0.724 0.325 4.581 1.00 33.21 C ATOM 232 O LYS A 691 1.818 0.241 5.134 1.00 2.23 O ATOM 233 CB LYS A 691 -1.241 0.567 6.158 1.00 42.52 C ATOM 234 CG LYS A 691 -0.469 0.027 7.355 1.00 71.15 C ATOM 235 CD LYS A 691 0.294 1.127 8.085 1.00 15.50 C ATOM 236 CE LYS A 691 1.089 0.553 9.239 1.00 63.24 C ATOM 237 NZ LYS A 691 1.863 1.584 9.959 1.00 63.24 N ATOM 0 H LYS A 691 -2.095 1.245 3.906 1.00 64.52 H new ATOM 0 HA LYS A 691 0.094 2.130 5.566 1.00 33.01 H new ATOM 0 HB2 LYS A 691 -1.991 1.273 6.515 1.00 42.52 H new ATOM 0 HB3 LYS A 691 -1.777 -0.257 5.687 1.00 42.52 H new ATOM 0 HG2 LYS A 691 -1.161 -0.454 8.046 1.00 71.15 H new ATOM 0 HG3 LYS A 691 0.231 -0.739 7.020 1.00 71.15 H new ATOM 0 HD2 LYS A 691 0.965 1.633 7.391 1.00 15.50 H new ATOM 0 HD3 LYS A 691 -0.405 1.877 8.456 1.00 15.50 H new ATOM 0 HE2 LYS A 691 0.410 0.061 9.935 1.00 63.24 H new ATOM 0 HE3 LYS A 691 1.769 -0.211 8.863 1.00 63.24 H new ATOM 0 HZ1 LYS A 691 2.389 1.141 10.739 1.00 63.24 H new ATOM 0 HZ2 LYS A 691 2.531 2.037 9.304 1.00 63.24 H new ATOM 0 HZ3 LYS A 691 1.214 2.301 10.342 1.00 63.24 H new ATOM 251 N ALA A 692 0.419 -0.349 3.504 1.00 23.10 N ATOM 252 CA ALA A 692 1.336 -1.258 2.873 1.00 25.14 C ATOM 253 C ALA A 692 2.305 -0.506 1.938 1.00 10.40 C ATOM 254 O ALA A 692 3.115 -1.122 1.245 1.00 51.23 O ATOM 255 CB ALA A 692 0.572 -2.331 2.117 1.00 73.41 C ATOM 0 H ALA A 692 -0.484 -0.281 3.035 1.00 23.10 H new ATOM 0 HA ALA A 692 1.933 -1.740 3.647 1.00 25.14 H new ATOM 0 HB1 ALA A 692 1.277 -3.014 1.643 1.00 73.41 H new ATOM 0 HB2 ALA A 692 -0.059 -2.885 2.811 1.00 73.41 H new ATOM 0 HB3 ALA A 692 -0.051 -1.865 1.353 1.00 73.41 H new ATOM 261 N VAL A 693 2.202 0.814 1.912 1.00 72.44 N ATOM 262 CA VAL A 693 3.111 1.660 1.134 1.00 32.10 C ATOM 263 C VAL A 693 4.487 1.763 1.831 1.00 30.12 C ATOM 264 O VAL A 693 5.515 1.497 1.198 1.00 30.14 O ATOM 265 CB VAL A 693 2.509 3.072 0.820 1.00 72.40 C ATOM 266 CG1 VAL A 693 3.515 3.958 0.102 1.00 52.15 C ATOM 267 CG2 VAL A 693 1.273 2.926 -0.042 1.00 0.23 C ATOM 0 H VAL A 693 1.490 1.333 2.426 1.00 72.44 H new ATOM 0 HA VAL A 693 3.253 1.177 0.167 1.00 32.10 H new ATOM 0 HB VAL A 693 2.250 3.541 1.769 1.00 72.40 H new ATOM 0 HG11 VAL A 693 3.065 4.930 -0.101 1.00 52.15 H new ATOM 0 HG12 VAL A 693 4.396 4.090 0.730 1.00 52.15 H new ATOM 0 HG13 VAL A 693 3.806 3.490 -0.838 1.00 52.15 H new ATOM 0 HG21 VAL A 693 0.860 3.912 -0.256 1.00 0.23 H new ATOM 0 HG22 VAL A 693 1.538 2.433 -0.977 1.00 0.23 H new ATOM 0 HG23 VAL A 693 0.530 2.328 0.486 1.00 0.23 H new ATOM 277 N PRO A 694 4.552 2.157 3.142 1.00 34.53 N ATOM 278 CA PRO A 694 5.807 2.101 3.884 1.00 14.11 C ATOM 279 C PRO A 694 6.301 0.650 3.976 1.00 71.31 C ATOM 280 O PRO A 694 7.495 0.391 3.997 1.00 35.10 O ATOM 281 CB PRO A 694 5.463 2.655 5.276 1.00 53.02 C ATOM 282 CG PRO A 694 3.976 2.625 5.360 1.00 11.25 C ATOM 283 CD PRO A 694 3.468 2.748 3.956 1.00 72.43 C ATOM 0 HA PRO A 694 6.604 2.672 3.407 1.00 14.11 H new ATOM 0 HB2 PRO A 694 5.913 2.048 6.062 1.00 53.02 H new ATOM 0 HB3 PRO A 694 5.843 3.669 5.400 1.00 53.02 H new ATOM 0 HG2 PRO A 694 3.632 1.697 5.817 1.00 11.25 H new ATOM 0 HG3 PRO A 694 3.606 3.442 5.979 1.00 11.25 H new ATOM 0 HD2 PRO A 694 2.528 2.213 3.821 1.00 72.43 H new ATOM 0 HD3 PRO A 694 3.285 3.788 3.685 1.00 72.43 H new ATOM 291 N ASP A 695 5.358 -0.295 4.002 1.00 73.45 N ATOM 292 CA ASP A 695 5.705 -1.720 3.975 1.00 45.25 C ATOM 293 C ASP A 695 6.458 -2.040 2.700 1.00 54.43 C ATOM 294 O ASP A 695 7.467 -2.729 2.726 1.00 1.32 O ATOM 295 CB ASP A 695 4.461 -2.609 4.066 1.00 41.12 C ATOM 296 CG ASP A 695 4.788 -4.093 3.921 1.00 73.15 C ATOM 297 OD1 ASP A 695 5.159 -4.739 4.932 1.00 60.20 O ATOM 298 OD2 ASP A 695 4.690 -4.625 2.802 1.00 61.12 O ATOM 0 H ASP A 695 4.357 -0.103 4.041 1.00 73.45 H new ATOM 0 HA ASP A 695 6.332 -1.924 4.843 1.00 45.25 H new ATOM 0 HB2 ASP A 695 3.968 -2.441 5.024 1.00 41.12 H new ATOM 0 HB3 ASP A 695 3.754 -2.319 3.289 1.00 41.12 H new ATOM 303 N ALA A 696 5.973 -1.506 1.589 1.00 63.35 N ATOM 304 CA ALA A 696 6.589 -1.719 0.289 1.00 23.23 C ATOM 305 C ALA A 696 8.034 -1.238 0.283 1.00 74.50 C ATOM 306 O ALA A 696 8.927 -1.947 -0.189 1.00 53.13 O ATOM 307 CB ALA A 696 5.789 -1.031 -0.804 1.00 32.23 C ATOM 0 H ALA A 696 5.143 -0.914 1.564 1.00 63.35 H new ATOM 0 HA ALA A 696 6.591 -2.791 0.089 1.00 23.23 H new ATOM 0 HB1 ALA A 696 6.267 -1.203 -1.768 1.00 32.23 H new ATOM 0 HB2 ALA A 696 4.777 -1.436 -0.824 1.00 32.23 H new ATOM 0 HB3 ALA A 696 5.748 0.040 -0.605 1.00 32.23 H new ATOM 313 N VAL A 697 8.279 -0.055 0.846 1.00 54.14 N ATOM 314 CA VAL A 697 9.635 0.460 0.875 1.00 2.21 C ATOM 315 C VAL A 697 10.517 -0.361 1.829 1.00 63.42 C ATOM 316 O VAL A 697 11.638 -0.699 1.493 1.00 21.43 O ATOM 317 CB VAL A 697 9.745 1.995 1.177 1.00 42.01 C ATOM 318 CG1 VAL A 697 9.258 2.362 2.561 1.00 64.13 C ATOM 319 CG2 VAL A 697 11.164 2.450 0.971 1.00 73.31 C ATOM 0 H VAL A 697 7.575 0.545 1.275 1.00 54.14 H new ATOM 0 HA VAL A 697 10.008 0.345 -0.143 1.00 2.21 H new ATOM 0 HB VAL A 697 9.087 2.512 0.478 1.00 42.01 H new ATOM 0 HG11 VAL A 697 9.360 3.437 2.709 1.00 64.13 H new ATOM 0 HG12 VAL A 697 8.211 2.079 2.665 1.00 64.13 H new ATOM 0 HG13 VAL A 697 9.852 1.835 3.307 1.00 64.13 H new ATOM 0 HG21 VAL A 697 11.238 3.517 1.181 1.00 73.31 H new ATOM 0 HG22 VAL A 697 11.823 1.901 1.643 1.00 73.31 H new ATOM 0 HG23 VAL A 697 11.460 2.262 -0.061 1.00 73.31 H new