NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644777 |
6tob   |
34463 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tob
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 160
_Stereo_assign_list.Swap_count 50
_Stereo_assign_list.Swap_percentage 31.3
_Stereo_assign_list.Deassign_count 59
_Stereo_assign_list.Deassign_percentage 36.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 95.267
_Stereo_assign_list.Total_e_high_states 343.508
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 3 HIS QB 149 no 80.0 89.5 0.268 0.300 0.031 2 0 no 0.792 0 1
1 4 MET QB 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 VAL QG 51 yes 80.0 26.1 0.704 2.695 1.990 11 0 yes 2.601 8 20
1 7 LEU QD 126 no 50.0 25.8 0.322 1.248 0.926 5 2 yes 1.033 1 15
1 8 PRO QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QD 88 no 100.0 33.3 0.379 1.138 0.760 8 2 yes 1.479 7 9
1 8 PRO QG 137 no 95.0 22.7 0.000 0.002 0.001 3 0 no 0.089 0 0
1 9 GLN QB 106 no 70.0 18.7 0.209 1.117 0.908 7 3 no 0.343 0 0
1 9 GLN QE 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 GLN QG 128 no 70.0 73.7 1.185 1.607 0.422 4 0 yes 1.641 2 8
1 10 LEU QB 103 no 85.0 78.5 0.895 1.140 0.245 7 2 yes 1.119 3 6
1 10 LEU QD 91 no 40.0 8.1 0.156 1.934 1.778 8 3 yes 2.086 13 31
1 12 ASP QB 105 no 85.0 81.5 1.346 1.652 0.306 7 3 yes 1.422 3 3
1 13 GLU QB 122 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.112 0 0
1 13 GLU QG 127 no 30.0 46.9 0.353 0.753 0.400 4 0 yes 0.904 0 15
1 14 GLN QB 87 no 75.0 91.2 1.788 1.961 0.173 8 2 no 0.785 0 5
1 14 GLN QE 135 yes 100.0 91.6 2.327 2.539 0.213 4 2 no 0.173 0 0
1 14 GLN QG 86 no 95.0 83.3 1.088 1.307 0.218 8 1 no 0.611 0 1
1 15 ARG QB 114 no 100.0 99.2 4.236 4.268 0.032 6 3 no 0.302 0 0
1 15 ARG QD 48 no 45.0 16.8 0.504 3.002 2.497 12 4 yes 1.628 15 26
1 15 ARG QG 52 yes 95.0 92.6 4.999 5.401 0.402 11 1 yes 2.072 3 3
1 19 LEU QB 102 yes 100.0 99.9 2.610 2.613 0.003 7 2 no 0.247 0 0
1 19 LEU QD 13 yes 90.0 94.4 4.398 4.659 0.261 18 2 yes 1.269 2 4
1 20 GLU QB 59 yes 100.0 97.5 0.925 0.949 0.024 10 1 no 0.680 0 1
1 20 GLU QG 95 no 55.0 27.5 0.529 1.926 1.397 7 0 yes 1.537 9 30
1 21 LYS QB 58 no 95.0 88.3 0.245 0.278 0.033 10 1 no 0.754 0 1
1 21 LYS QD 113 no 5.0 48.0 0.037 0.076 0.040 6 3 no 0.754 0 3
1 21 LYS QE 83 no 60.0 28.7 0.005 0.017 0.012 8 0 no 0.516 0 1
1 21 LYS QG 143 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.015 0 0
1 26 ARG QB 151 no 65.0 11.7 0.002 0.014 0.012 2 1 no 0.178 0 0
1 26 ARG QD 131 no 50.0 2.9 0.008 0.284 0.276 4 1 yes 1.158 3 7
1 26 ARG QG 121 no 65.0 92.6 0.342 0.370 0.027 5 0 no 0.680 0 1
1 31 GLU QB 104 no 90.0 38.3 0.947 2.472 1.524 7 3 no 0.006 0 0
1 31 GLU QG 109 no 85.0 91.6 0.317 0.346 0.029 6 1 no 0.354 0 0
1 32 LEU QB 116 no 85.0 67.5 0.008 0.013 0.004 6 4 no 0.192 0 0
1 32 LEU QD 57 no 50.0 6.1 0.122 1.995 1.873 11 6 yes 2.072 17 18
1 33 LYS QB 101 yes 100.0 100.0 1.829 1.829 0.000 7 2 no 0.049 0 0
1 33 LYS QD 153 no 55.0 23.8 0.090 0.377 0.287 2 2 yes 1.019 1 4
1 33 LYS QG 29 yes 100.0 99.9 1.184 1.185 0.001 14 1 no 0.058 0 0
1 34 ASP QB 16 no 40.0 37.1 1.924 5.192 3.269 17 8 yes 1.475 13 34
1 35 ARG QB 12 yes 100.0 70.0 4.524 6.464 1.940 19 8 yes 1.801 12 12
1 35 ARG QD 15 yes 100.0 92.7 1.378 1.486 0.109 17 6 no 0.072 0 0
1 35 ARG QG 11 yes 100.0 62.3 1.429 2.295 0.866 19 6 yes 1.513 3 7
1 35 ARG QH2 107 yes 100.0 100.0 1.161 1.161 0.000 7 4 no 0.013 0 0
1 36 LEU QB 37 yes 100.0 99.9 0.417 0.418 0.000 13 4 no 0.072 0 0
1 36 LEU QD 9 no 100.0 99.3 15.189 15.290 0.101 20 7 no 0.720 0 2
1 37 LYS QB 36 no 80.0 93.6 2.679 2.861 0.182 13 3 no 0.864 0 4
1 37 LYS QE 100 no 55.0 27.3 0.573 2.096 1.523 7 2 yes 1.580 11 22
1 38 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 38 ARG QD 147 no 100.0 99.9 1.564 1.565 0.001 2 0 no 0.147 0 0
1 38 ARG QG 120 yes 100.0 99.8 2.306 2.310 0.004 5 0 no 0.124 0 0
1 38 ARG QH2 38 yes 95.0 93.7 4.435 4.730 0.296 13 6 no 0.999 0 4
1 42 ASN QB 45 yes 75.0 60.0 0.344 0.573 0.229 12 3 yes 1.067 1 6
1 42 ASN QD 85 no 60.0 95.1 0.389 0.409 0.020 8 1 no 0.596 0 1
1 43 LEU QB 62 no 85.0 63.8 0.435 0.683 0.247 10 3 yes 1.097 1 5
1 43 LEU QD 25 no 80.0 76.6 6.990 9.126 2.136 15 5 yes 2.534 8 18
1 45 GLN QB 65 yes 90.0 70.4 1.111 1.578 0.468 10 4 yes 1.381 2 4
1 45 GLN QE 134 yes 100.0 78.7 2.909 3.696 0.787 4 2 no 0.036 0 0
1 45 GLN QG 98 no 65.0 42.5 0.431 1.012 0.582 7 1 yes 1.197 7 22
1 46 VAL QG 21 no 65.0 24.0 1.517 6.329 4.812 16 6 yes 1.927 22 38
1 47 LEU QB 54 yes 95.0 89.4 0.846 0.946 0.101 11 4 no 0.572 0 1
1 47 LEU QD 27 no 65.0 55.1 3.451 6.269 2.818 15 6 yes 2.553 30 61
1 48 LYS QB 77 yes 100.0 98.8 0.915 0.927 0.011 9 4 no 0.286 0 0
1 48 LYS QD 61 yes 80.0 53.3 1.345 2.522 1.177 10 2 yes 1.600 8 22
1 48 LYS QE 142 no 60.0 13.3 0.031 0.229 0.199 3 1 yes 1.174 2 6
1 48 LYS QG 99 yes 100.0 44.3 1.739 3.926 2.187 7 2 no 0.127 0 0
1 49 ASP QB 43 no 70.0 57.1 0.878 1.537 0.659 12 2 yes 1.461 4 11
1 51 GLU QB 130 no 100.0 100.0 0.788 0.788 0.000 4 1 no 0.000 0 0
1 51 GLU QG 47 yes 100.0 42.2 1.828 4.329 2.501 12 4 no 0.671 0 3
1 52 SER QB 75 no 90.0 53.2 0.370 0.694 0.325 9 3 no 0.089 0 0
1 53 ASP QB 8 no 85.0 79.9 2.893 3.619 0.726 20 6 yes 1.483 3 7
1 54 GLU QB 50 yes 85.0 83.8 0.490 0.584 0.095 12 6 no 0.516 0 1
1 54 GLU QG 93 yes 90.0 87.0 0.468 0.538 0.070 8 5 no 0.356 0 0
1 55 VAL QG 3 yes 100.0 94.4 15.099 16.001 0.902 25 5 yes 1.385 3 4
1 56 LEU QB 74 no 100.0 100.0 1.312 1.312 0.000 9 3 no 0.075 0 0
1 57 GLY QA 94 yes 75.0 49.0 1.059 2.159 1.100 8 7 no 0.935 0 6
1 58 LYS QB 76 no 95.0 94.5 1.229 1.300 0.071 9 4 no 0.895 0 1
1 58 LYS QD 141 yes 80.0 93.0 0.265 0.285 0.020 3 1 no 0.610 0 1
1 58 LYS QG 46 yes 80.0 85.5 1.489 1.742 0.253 12 4 yes 1.096 1 5
1 59 MET QB 97 no 60.0 57.8 0.111 0.191 0.081 7 1 no 0.750 0 8
1 59 MET QG 14 no 100.0 93.5 0.507 0.542 0.035 18 5 no 0.521 0 1
1 60 LYS QB 96 no 100.0 99.7 0.007 0.007 0.000 7 1 no 0.229 0 0
1 60 LYS QE 49 no 40.0 12.1 0.091 0.748 0.657 12 6 yes 1.653 5 11
1 60 LYS QG 42 yes 95.0 93.9 3.303 3.517 0.214 12 2 yes 1.685 1 4
1 61 VAL QG 1 no 100.0 91.6 8.721 9.517 0.796 29 10 yes 1.101 1 4
1 62 SER QB 53 no 45.0 11.4 0.012 0.104 0.092 11 2 no 0.561 0 2
1 64 LEU QB 56 no 100.0 94.4 2.597 2.750 0.153 11 5 no 0.015 0 0
1 64 LEU QD 34 no 40.0 36.2 0.834 2.304 1.470 14 7 yes 1.870 16 26
1 65 LEU QB 41 yes 100.0 100.0 0.540 0.540 0.000 12 2 no 0.000 0 0
1 65 LEU QD 7 no 60.0 3.7 0.050 1.334 1.284 20 6 yes 1.668 10 14
1 66 GLU QB 30 yes 80.0 67.2 0.893 1.330 0.437 14 2 yes 1.435 3 9
1 68 LEU QB 33 no 60.0 0.6 0.000 0.012 0.012 14 7 no 0.398 0 0
1 68 LEU QD 32 no 40.0 11.6 0.173 1.490 1.317 14 6 yes 1.900 10 23
1 69 PRO QB 150 no 100.0 99.7 0.477 0.479 0.002 2 1 no 0.182 0 0
1 69 PRO QD 39 no 95.0 80.3 0.238 0.297 0.058 13 7 no 0.016 0 0
1 69 PRO QG 140 yes 100.0 100.0 1.582 1.582 0.000 3 1 no 0.000 0 0
1 70 LYS QB 112 yes 100.0 84.6 4.422 5.225 0.802 6 3 no 0.570 0 1
1 71 VAL QG 2 no 55.0 40.9 3.854 9.424 5.570 26 9 yes 2.226 27 82
1 72 GLY QA 22 no 100.0 91.1 1.315 1.443 0.128 16 9 no 0.768 0 3
1 73 LYS QB 81 no 100.0 91.2 0.976 1.069 0.094 9 6 no 0.577 0 1
1 73 LYS QD 90 no 60.0 33.1 0.303 0.916 0.613 8 3 yes 1.617 1 11
1 73 LYS QE 80 no 60.0 52.2 0.093 0.178 0.085 9 6 no 0.733 0 2
1 73 LYS QG 79 no 65.0 67.1 0.244 0.364 0.120 9 6 no 0.505 0 1
1 74 VAL QG 10 no 100.0 98.5 21.878 22.211 0.332 20 11 no 0.696 0 2
1 75 LYS QB 24 no 100.0 73.5 2.047 2.786 0.740 15 5 yes 1.604 3 6
1 75 LYS QD 146 no 60.0 68.8 0.029 0.043 0.013 2 0 no 0.509 0 1
1 75 LYS QE 68 no 50.0 27.8 0.569 2.046 1.477 10 5 yes 1.376 3 18
1 75 LYS QG 123 no 55.0 100.0 0.048 0.048 0.000 5 1 no 0.000 0 0
1 77 GLN QB 89 no 90.0 96.0 1.303 1.357 0.054 8 3 no 0.649 0 2
1 78 GLU QB 82 yes 100.0 98.4 0.443 0.450 0.007 8 0 no 0.097 0 0
1 78 GLU QG 73 yes 85.0 71.4 1.407 1.969 0.562 9 3 yes 1.162 1 8
1 79 ILE QG 40 yes 100.0 91.5 3.961 4.330 0.369 12 1 no 0.027 0 0
1 80 MET QB 17 no 100.0 99.5 0.465 0.468 0.002 16 0 no 0.137 0 0
1 80 MET QG 4 no 50.0 3.5 0.166 4.720 4.554 24 3 yes 1.364 28 42
1 82 GLU QB 119 no 100.0 99.9 0.269 0.269 0.000 5 0 no 0.041 0 0
1 82 GLU QG 18 no 100.0 99.2 0.604 0.609 0.005 16 1 no 0.111 0 0
1 83 LEU QB 26 yes 100.0 99.6 8.673 8.710 0.037 15 6 no 0.825 0 1
1 84 GLU QB 129 no 70.0 99.9 0.690 0.691 0.001 4 1 no 0.041 0 0
1 84 GLU QG 84 yes 100.0 98.3 1.609 1.636 0.027 8 1 no 0.487 0 0
1 85 ILE QG 20 no 100.0 99.9 7.250 7.254 0.004 16 5 no 0.178 0 0
1 87 PRO QB 118 no 100.0 99.8 0.846 0.847 0.001 5 0 no 0.161 0 0
1 89 ARG QB 55 no 75.0 97.1 0.061 0.063 0.002 11 5 no 0.031 0 0
1 89 ARG QD 19 no 65.0 34.5 0.715 2.073 1.358 16 5 yes 2.399 16 26
1 89 ARG QG 111 no 80.0 71.0 1.836 2.584 0.749 6 2 yes 1.731 3 7
1 90 ARG QB 136 yes 100.0 99.6 0.215 0.216 0.001 3 0 no 0.134 0 0
1 90 ARG QD 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 ARG QG 70 no 100.0 92.8 3.543 3.819 0.277 9 2 no 0.020 0 0
1 90 ARG QH2 92 yes 95.0 93.8 3.978 4.243 0.265 8 4 no 0.575 0 1
1 91 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 LEU QD 125 no 50.0 2.6 0.022 0.851 0.829 5 2 yes 1.813 5 12
1 92 ARG QB 115 no 45.0 67.5 0.265 0.393 0.128 6 4 no 0.935 0 2
1 92 ARG QD 5 no 55.0 5.7 0.087 1.531 1.445 22 13 yes 2.007 23 37
1 93 GLY QA 160 yes 100.0 100.0 0.109 0.109 0.000 1 1 no 0.000 0 0
1 94 LEU QB 67 no 65.0 57.8 1.518 2.627 1.109 10 5 yes 1.313 2 8
1 94 LEU QD 78 no 50.0 15.3 0.390 2.544 2.155 9 5 yes 1.971 7 15
1 95 GLY QA 152 yes 80.0 78.4 0.269 0.343 0.074 2 2 no 0.000 0 0
1 97 ARG QB 145 no 80.0 94.5 0.384 0.406 0.022 2 0 no 0.575 0 1
1 97 ARG QD 139 no 40.0 13.4 0.077 0.575 0.498 3 1 yes 1.311 3 5
1 97 ARG QG 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 GLN QB 64 yes 95.0 94.2 0.941 0.999 0.058 10 4 no 0.991 0 1
1 98 GLN QE 28 no 40.0 19.1 0.337 1.760 1.423 15 7 no 0.909 0 8
1 98 GLN QG 124 no 60.0 78.3 1.181 1.508 0.328 5 2 no 0.875 0 11
1 99 ARG QB 117 no 100.0 99.4 0.148 0.149 0.001 5 0 no 0.104 0 0
1 99 ARG QD 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 99 ARG QG 138 no 20.0 86.6 0.051 0.059 0.008 3 1 no 0.296 0 0
1 100 LYS QB 108 yes 95.0 83.4 2.366 2.839 0.472 6 1 yes 1.625 4 6
1 100 LYS QG 72 no 55.0 23.7 0.086 0.361 0.275 9 3 yes 1.050 1 2
1 102 LEU QB 35 no 40.0 1.1 0.013 1.230 1.217 13 3 yes 1.506 8 22
1 102 LEU QD 60 no 55.0 73.7 3.129 4.243 1.114 10 2 yes 2.250 30 39
1 103 LEU QB 71 no 100.0 76.8 1.415 1.843 0.428 9 3 no 0.098 0 0
1 103 LEU QD 63 no 50.0 17.2 0.703 4.099 3.395 10 4 yes 2.592 15 24
1 104 GLU QB 69 yes 100.0 90.1 7.916 8.787 0.871 9 1 no 0.144 0 0
1 104 GLU QG 6 no 75.0 29.8 1.463 4.919 3.455 21 7 yes 1.722 22 36
1 105 LYS QB 31 yes 100.0 99.6 3.445 3.458 0.013 14 4 no 0.491 0 0
1 105 LYS QD 133 yes 95.0 99.8 2.431 2.436 0.006 4 2 no 0.123 0 0
1 105 LYS QE 23 no 95.0 94.3 0.917 0.972 0.055 15 5 yes 1.049 1 1
1 105 LYS QG 110 no 100.0 98.2 0.432 0.440 0.008 6 2 no 0.329 0 0
1 106 PHE QB 66 no 90.0 85.8 1.198 1.396 0.198 10 5 no 0.840 0 1
1 107 GLY QA 132 yes 75.0 9.8 0.315 3.205 2.891 4 2 no 0.081 0 0
1 108 SER QB 144 yes 80.0 75.2 0.125 0.166 0.041 2 0 no 0.527 0 1
stop_
save_
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