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 |
|
|
561122 |
2m5b   |
19045 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 36.0
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 30.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.610
_Stereo_assign_list.Total_e_high_states 166.080
_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 2 LEU QD 27 yes 80.0 29.6 0.757 2.555 1.798 6 1 yes 2.241 10 10
1 9 GLN QE 28 yes 95.0 99.9 0.214 0.214 0.000 6 2 no 0.049 0 0
1 10 VAL QG 2 yes 100.0 99.9 9.293 9.306 0.012 29 2 no 0.321 0 0
1 12 GLN QE 48 no 40.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
1 17 VAL QG 1 yes 100.0 99.1 26.974 27.229 0.255 43 11 no 0.147 0 0
1 22 VAL QG 13 no 70.0 36.1 1.328 3.684 2.355 17 3 yes 1.961 12 34
1 27 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 28 GLN QE 34 no 100.0 100.0 1.948 1.948 0.000 4 0 no 0.022 0 0
1 30 GLN QE 26 no 60.0 49.3 0.515 1.043 0.528 7 2 yes 1.471 7 7
1 34 GLY QA 38 yes 100.0 100.0 0.163 0.163 0.000 3 0 no 0.039 0 0
1 44 VAL QG 23 yes 100.0 100.0 4.527 4.528 0.001 8 1 no 0.134 0 0
1 46 LEU QD 15 no 65.0 38.3 1.644 4.294 2.650 14 2 yes 2.301 11 28
1 49 GLN QE 43 yes 100.0 100.0 1.458 1.458 0.000 2 1 no 0.003 0 0
1 56 GLN QE 49 no 35.0 78.1 0.581 0.744 0.163 1 1 no 0.000 0 0
1 57 VAL QG 8 yes 100.0 100.0 12.460 12.460 0.001 20 6 no 0.058 0 0
1 58 GLY QA 20 yes 100.0 100.0 1.611 1.612 0.000 11 2 no 0.058 0 0
1 60 GLN QE 22 no 60.0 76.3 0.049 0.064 0.015 9 2 no 0.551 0 1
1 65 GLY QA 36 no 100.0 100.0 0.151 0.151 0.000 4 2 no 0.000 0 0
1 69 ASN QD 37 no 60.0 99.4 0.606 0.610 0.004 3 0 no 0.229 0 0
1 77 GLN QE 47 yes 100.0 100.0 0.275 0.275 0.000 1 0 no 0.000 0 0
1 80 LEU QD 17 no 60.0 50.9 0.713 1.400 0.687 13 1 yes 1.487 12 26
1 81 GLN QE 35 yes 90.0 90.7 0.660 0.728 0.068 4 2 yes 1.056 1 1
1 83 LEU QD 7 no 45.0 41.5 0.162 0.389 0.228 23 2 no 0.657 0 6
1 89 ASN QD 41 no 90.0 100.0 1.211 1.211 0.000 2 0 no 0.000 0 0
1 101 LEU QD 3 no 60.0 36.9 4.846 13.127 8.281 29 7 yes 2.135 68 93
1 105 GLY QA 40 no 100.0 95.2 0.001 0.001 0.000 2 0 no 0.167 0 0
1 109 GLY QA 30 no 100.0 100.0 1.030 1.030 0.000 5 1 no 0.000 0 0
1 111 VAL QG 6 no 100.0 100.0 14.083 14.088 0.005 23 0 no 0.107 0 0
1 112 VAL QG 9 no 55.0 68.7 3.883 5.655 1.772 19 3 yes 2.401 35 66
1 114 LEU QD 11 no 50.0 0.5 0.012 2.542 2.530 17 0 yes 1.398 23 44
1 118 GLY QA 24 no 80.0 25.4 0.106 0.418 0.312 8 2 no 0.204 0 0
1 125 VAL QG 18 no 60.0 63.5 3.709 5.839 2.130 13 2 yes 2.832 23 31
1 127 GLN QE 31 no 100.0 99.9 0.934 0.935 0.001 5 2 no 0.137 0 0
1 129 GLY QA 39 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 130 LEU QD 12 no 55.0 38.0 1.262 3.323 2.061 17 3 yes 2.257 20 47
1 135 GLY QA 25 yes 100.0 90.1 4.581 5.084 0.502 7 1 yes 0.952 0 14
1 136 GLN QE 46 yes 100.0 99.9 0.819 0.820 0.000 1 0 no 0.088 0 0
1 141 VAL QG 4 no 95.0 95.2 13.009 13.661 0.652 24 2 yes 2.239 3 7
1 142 VAL QG 10 yes 75.0 80.0 7.722 9.651 1.929 18 1 yes 1.738 14 29
1 156 GLN QE 45 yes 90.0 98.8 0.157 0.159 0.002 1 0 no 0.143 0 0
1 158 GLY QA 33 yes 100.0 100.0 0.147 0.147 0.000 4 0 no 0.020 0 0
1 159 GLY QA 14 no 100.0 100.0 7.070 7.073 0.003 15 4 no 0.077 0 0
1 161 VAL QG 44 no 100.0 100.0 0.226 0.226 0.000 1 0 no 0.000 0 0
1 164 LEU QD 19 no 70.0 66.0 1.086 1.645 0.559 13 3 yes 1.233 2 11
1 165 ASN QD 42 no 80.0 100.0 0.086 0.086 0.000 2 1 no 0.000 0 0
1 166 LEU QD 5 yes 100.0 99.9 3.117 3.120 0.003 24 3 no 0.154 0 0
1 167 GLY QA 29 no 50.0 99.5 0.286 0.287 0.001 5 1 no 0.138 0 0
2 6 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 LEU QD 16 yes 95.0 96.0 0.885 0.922 0.037 14 5 no 0.765 0 1
2 14 VAL QG 21 no 40.0 51.3 0.068 0.133 0.065 9 1 no 0.528 0 1
stop_
save_
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