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 |
|
|
471441 |
2kzc   |
17002 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 24.3
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 15.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 52.386
_Stereo_assign_list.Total_e_high_states 386.363
_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 GLN QE 90 no 100.0 97.8 0.086 0.088 0.002 5 1 no 0.544 0 2
1 3 GLN QG 74 no 55.0 10.1 0.015 0.151 0.136 7 1 no 0.599 0 5
1 4 PHE QB 50 yes 95.0 98.4 1.167 1.186 0.019 9 0 no 0.110 0 0
1 5 LYS QD 100 no 45.0 66.2 0.234 0.354 0.120 3 2 no 0.449 0 0
1 5 LYS QG 46 no 65.0 81.8 1.073 1.312 0.239 10 1 yes 1.133 2 5
1 9 ARG QB 53 no 100.0 72.1 1.782 2.471 0.689 9 2 no 0.066 0 0
1 9 ARG QD 32 no 95.0 99.6 1.400 1.404 0.005 12 5 no 0.089 0 0
1 10 ARG QB 59 no 60.0 80.3 0.209 0.260 0.051 8 0 no 0.892 0 8
1 10 ARG QG 73 yes 100.0 99.7 1.319 1.323 0.004 7 1 no 0.092 0 0
1 11 ASN QB 20 no 100.0 99.8 1.547 1.550 0.003 16 7 no 0.060 0 0
1 11 ASN QD 18 no 100.0 99.7 1.471 1.476 0.005 18 10 no 0.112 0 0
1 12 LYS QB 64 yes 100.0 99.9 0.418 0.418 0.000 8 2 no 0.089 0 0
1 12 LYS QG 52 yes 100.0 29.8 0.216 0.724 0.508 9 2 no 0.075 0 0
1 13 LEU QB 78 yes 100.0 100.0 1.534 1.534 0.000 7 3 no 0.000 0 0
1 13 LEU QD 8 yes 95.0 98.6 17.780 18.026 0.246 27 12 yes 1.927 1 2
1 14 MET QB 31 no 100.0 99.8 0.160 0.161 0.000 12 2 no 0.070 0 0
1 14 MET QG 39 no 80.0 73.5 0.952 1.294 0.342 11 4 yes 1.272 4 4
1 15 GLY QA 17 yes 100.0 99.5 2.769 2.781 0.013 18 6 no 0.106 0 0
1 16 LEU QB 77 yes 100.0 88.0 0.142 0.162 0.019 7 3 no 0.079 0 0
1 16 LEU QD 13 no 55.0 57.2 5.907 10.329 4.423 20 6 yes 2.638 31 67
1 17 TRP QB 19 yes 100.0 99.6 2.095 2.104 0.009 16 5 no 0.094 0 0
1 18 VAL QG 3 no 100.0 97.6 29.588 30.318 0.731 37 12 no 0.750 0 3
1 20 GLU QB 36 no 100.0 99.7 1.175 1.179 0.004 11 2 no 0.079 0 0
1 20 GLU QG 62 no 100.0 99.1 0.621 0.627 0.006 8 1 no 0.078 0 0
1 21 VAL QG 1 no 100.0 100.0 34.509 34.513 0.005 42 18 no 0.088 0 0
1 22 LEU QB 42 yes 100.0 99.9 0.545 0.546 0.001 11 6 no 0.074 0 0
1 22 LEU QD 4 no 55.0 44.2 4.647 10.508 5.861 33 14 yes 2.378 73 135
1 23 GLY QA 107 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.105 0 0
1 24 LYS QB 28 no 100.0 94.7 4.034 4.260 0.226 13 5 no 0.074 0 0
1 24 LYS QD 22 no 70.0 85.4 0.801 0.937 0.137 15 6 no 0.509 0 2
1 24 LYS QG 38 no 100.0 83.2 3.160 3.797 0.637 11 4 no 0.059 0 0
1 25 SER QB 96 no 70.0 7.5 0.000 0.005 0.004 4 0 no 0.101 0 0
1 26 GLY QA 45 no 95.0 93.7 0.459 0.490 0.031 10 0 no 0.694 0 1
1 27 ASP QB 84 no 30.0 41.2 0.066 0.161 0.095 6 0 no 0.327 0 0
1 28 GLU QB 24 no 100.0 99.6 1.337 1.342 0.005 14 4 no 0.085 0 0
1 28 GLU QG 61 no 50.0 8.3 0.006 0.077 0.071 8 1 no 0.398 0 0
1 30 ASN QD 72 no 90.0 23.3 0.132 0.565 0.433 7 1 no 0.856 0 2
1 32 TYR QB 21 no 100.0 99.7 1.455 1.459 0.004 15 4 no 0.077 0 0
1 35 GLU QB 71 yes 80.0 71.4 0.179 0.250 0.072 7 1 no 0.534 0 1
1 35 GLU QG 68 no 60.0 73.8 0.345 0.468 0.123 7 0 no 0.958 0 3
1 36 VAL QG 7 no 80.0 92.3 14.719 15.938 1.219 27 7 yes 1.827 9 28
1 37 VAL QG 6 no 100.0 96.2 33.537 34.854 1.317 28 7 no 0.136 0 0
1 38 LYS QB 97 yes 100.0 99.2 0.880 0.888 0.007 4 1 no 0.104 0 0
1 38 LYS QG 89 no 30.0 14.9 0.067 0.451 0.384 5 0 yes 1.217 3 12
1 40 ASP QB 66 no 50.0 14.9 0.017 0.114 0.097 8 6 no 0.844 0 3
1 41 PHE QB 106 no 35.0 93.8 0.023 0.024 0.002 1 0 no 0.078 0 0
1 42 GLU QB 102 no 95.0 96.2 0.003 0.003 0.000 2 0 no 0.125 0 0
1 45 GLY QA 98 no 55.0 16.5 0.002 0.012 0.010 3 0 no 0.274 0 0
1 46 HIS QB 47 no 85.0 82.7 0.662 0.801 0.139 10 2 no 0.847 0 4
1 47 GLU QB 99 no 85.0 30.2 0.008 0.025 0.018 3 1 no 0.000 0 0
1 48 ASP QB 63 no 70.0 50.8 0.227 0.446 0.220 8 2 yes 1.343 2 3
1 49 VAL QG 11 no 100.0 99.0 16.508 16.671 0.163 24 6 no 0.844 0 4
1 50 MET QB 85 no 100.0 88.1 2.365 2.686 0.321 6 1 no 0.109 0 0
1 50 MET QG 86 no 100.0 44.7 2.242 5.012 2.770 6 2 no 0.362 0 0
1 51 ARG QB 70 no 60.0 67.1 0.018 0.026 0.009 7 1 no 0.225 0 0
1 51 ARG QD 103 no 10.0 99.7 0.021 0.021 0.000 2 1 no 0.038 0 0
1 51 ARG QG 95 no 35.0 54.2 0.014 0.027 0.012 4 0 no 0.308 0 0
1 52 LYS QB 88 yes 100.0 100.0 0.350 0.350 0.000 5 0 no 0.057 0 0
1 52 LYS QE 105 no 10.0 99.3 0.042 0.043 0.000 1 0 no 0.059 0 0
1 52 LYS QG 87 yes 95.0 99.6 0.142 0.143 0.001 5 0 no 0.072 0 0
1 53 VAL QG 9 no 65.0 54.0 9.585 17.745 8.160 25 5 yes 2.753 37 83
1 54 LEU QB 40 no 35.0 2.0 0.037 1.913 1.876 11 5 yes 1.175 14 20
1 54 LEU QD 5 no 55.0 23.3 1.914 8.207 6.293 29 15 yes 2.626 42 68
1 55 GLY QA 104 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 ASP QB 34 yes 100.0 79.4 2.924 3.684 0.761 12 6 no 0.073 0 0
1 57 LEU QB 16 no 100.0 99.9 2.913 2.914 0.002 18 5 no 0.084 0 0
1 57 LEU QD 2 no 100.0 99.9 11.484 11.494 0.011 39 18 no 0.117 0 0
1 58 ASP QB 76 yes 100.0 99.6 0.804 0.807 0.003 7 2 no 0.083 0 0
1 59 GLY QA 101 no 25.0 97.8 0.009 0.009 0.000 2 0 no 0.064 0 0
1 60 LYS QB 49 no 100.0 99.3 2.256 2.271 0.015 10 4 no 0.097 0 0
1 60 LYS QG 41 no 100.0 83.4 7.605 9.121 1.516 11 6 no 0.083 0 0
1 61 ARG QD 43 no 95.0 99.9 1.245 1.246 0.001 11 7 no 0.059 0 0
1 61 ARG QG 26 yes 100.0 98.8 1.723 1.743 0.020 14 10 no 0.072 0 0
1 62 PRO QB 69 yes 100.0 99.3 1.732 1.745 0.013 7 1 no 0.103 0 0
1 62 PRO QD 33 yes 100.0 99.7 1.086 1.089 0.003 12 6 no 0.078 0 0
1 62 PRO QG 83 no 70.0 100.0 0.008 0.008 0.000 6 0 no 0.000 0 0
1 63 GLU QB 48 yes 100.0 98.8 0.897 0.907 0.010 10 4 no 0.076 0 0
1 63 GLU QG 25 no 95.0 62.5 0.213 0.341 0.128 14 7 yes 1.324 1 2
1 65 GLU QB 55 no 100.0 97.2 0.070 0.072 0.002 9 3 no 0.284 0 0
1 65 GLU QG 82 no 100.0 99.5 1.279 1.286 0.006 6 0 no 0.084 0 0
1 66 VAL QG 10 no 100.0 97.7 27.834 28.488 0.654 24 5 no 0.137 0 0
1 67 ARG QD 65 no 60.0 12.5 0.042 0.338 0.296 8 3 no 0.745 0 10
1 67 ARG QG 67 no 65.0 55.3 0.057 0.104 0.047 7 0 no 0.579 0 3
1 69 LYS QB 30 yes 100.0 98.4 2.633 2.676 0.043 12 2 no 0.249 0 0
1 69 LYS QD 60 yes 80.0 77.5 1.522 1.963 0.441 8 1 yes 1.414 4 7
1 69 LYS QE 56 yes 95.0 91.8 0.182 0.198 0.016 9 4 no 0.353 0 0
1 69 LYS QG 15 no 100.0 99.8 4.665 4.675 0.010 18 4 no 0.116 0 0
1 70 TYR QB 44 no 100.0 99.8 0.452 0.453 0.001 10 0 no 0.061 0 0
1 72 GLY QA 58 no 100.0 99.4 1.265 1.273 0.008 8 0 no 0.098 0 0
1 73 LEU QB 23 no 90.0 66.5 1.481 2.227 0.745 14 3 no 0.085 0 0
1 73 LEU QD 12 yes 100.0 99.9 15.119 15.127 0.008 21 9 no 0.116 0 0
1 74 MET QB 94 no 100.0 100.0 0.213 0.213 0.000 4 0 no 0.000 0 0
1 74 MET QG 29 no 100.0 93.4 0.099 0.106 0.007 12 0 no 0.111 0 0
1 76 VAL QG 27 no 100.0 100.0 21.244 21.249 0.005 13 4 no 0.098 0 0
1 78 LYS QB 93 no 100.0 100.0 1.807 1.807 0.000 4 0 no 0.082 0 0
1 78 LYS QG 81 no 100.0 99.5 0.021 0.021 0.000 6 0 no 0.284 0 0
1 80 GLN QB 75 yes 100.0 99.8 1.646 1.649 0.003 7 2 no 0.073 0 0
1 80 GLN QE 35 no 100.0 99.7 3.242 3.250 0.008 12 9 no 0.098 0 0
1 80 GLN QG 37 no 100.0 99.9 1.578 1.580 0.001 11 4 no 0.073 0 0
1 81 LEU QB 54 no 60.0 25.6 0.361 1.412 1.051 9 3 yes 1.475 8 16
1 81 LEU QD 14 no 60.0 26.6 2.239 8.416 6.178 20 7 yes 2.569 41 69
1 82 MET QG 57 no 65.0 59.3 0.156 0.264 0.107 8 0 no 0.926 0 7
1 83 ASP QB 80 yes 100.0 99.7 0.127 0.127 0.000 6 0 no 0.093 0 0
1 84 GLU QB 51 no 60.0 26.1 0.607 2.327 1.720 9 1 yes 0.851 0 26
1 84 GLU QG 79 no 60.0 81.9 0.231 0.282 0.051 6 0 no 0.995 0 8
1 85 LEU QB 92 no 55.0 85.9 0.117 0.136 0.019 5 3 no 0.605 0 1
1 85 LEU QD 91 no 55.0 28.0 0.070 0.249 0.179 5 3 no 0.817 0 6
stop_
save_
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