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 |
|
|
552359 |
2rrl   |
11423 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rrl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 16.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 9.507
_Stereo_assign_list.Total_e_high_states 34.600
_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 16 LEU QD 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.112 0 0
1 17 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 PRO QG 54 no 60.0 37.3 0.255 0.684 0.429 1 0 yes 1.207 7 9
1 53 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 3 no 100.0 100.0 2.482 2.482 0.000 28 5 no 0.046 0 0
1 61 LEU QD 1 no 100.0 94.7 1.240 1.310 0.070 45 0 no 0.651 0 1
1 71 GLN QE 18 no 100.0 0.0 0.000 0.074 0.074 8 0 no 0.426 0 0
1 72 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 76 GLN QG 31 no 93.3 0.0 0.000 1.220 1.220 4 0 yes 2.228 4 14
1 77 GLN QE 15 no 93.3 88.8 0.416 0.468 0.053 9 0 no 0.409 0 0
1 77 GLN QG 47 no 100.0 0.0 0.000 0.299 0.299 2 0 yes 1.032 1 6
1 78 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 ARG QG 38 no 73.3 47.7 0.056 0.118 0.062 3 0 no 0.626 0 2
1 84 GLN QE 21 no 100.0 77.4 1.161 1.499 0.338 7 0 yes 1.683 3 3
1 84 GLN QG 8 no 60.0 25.5 0.531 2.079 1.548 13 0 yes 1.343 7 28
1 86 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QD 20 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.498 0 0
1 92 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 93 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 95 PRO QG 26 no 86.7 57.9 3.209 5.547 2.338 6 1 yes 1.645 16 27
1 98 LEU QD 5 no 86.7 92.8 1.671 1.801 0.130 24 3 no 0.923 0 3
1 101 VAL QG 4 no 100.0 100.0 7.992 7.992 0.000 27 1 no 0.000 0 0
1 103 ILE QG 25 no 46.7 96.8 0.899 0.929 0.030 6 1 no 0.218 0 0
1 105 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.023 0 0
1 106 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLN QG 24 no 100.0 0.0 0.000 0.131 0.131 6 0 no 0.990 0 2
1 113 GLN QG 6 no 26.7 6.4 0.109 1.713 1.604 15 0 yes 1.857 7 16
1 114 LEU QD 30 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.160 0 0
1 115 GLN QG 29 no 100.0 0.0 0.000 0.079 0.079 4 0 no 0.743 0 2
1 116 MET QG 13 no 73.3 88.0 1.495 1.699 0.204 12 2 yes 1.206 1 2
1 117 VAL QG 2 no 100.0 82.5 0.282 0.342 0.060 33 0 no 0.462 0 0
1 119 PRO QG 36 no 100.0 0.0 0.000 0.014 0.014 4 2 no 0.350 0 0
1 123 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 LEU QD 7 no 100.0 0.0 0.000 0.008 0.008 14 0 no 0.181 0 0
1 128 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 131 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 133 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LEU QD 10 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.196 0 0
1 135 ARG QG 42 no 100.0 100.0 0.019 0.019 0.000 2 0 no 0.538 0 1
1 137 GLN QE 35 no 6.7 94.3 0.084 0.089 0.005 4 2 no 0.130 0 0
1 137 GLN QG 9 no 100.0 81.1 3.182 3.922 0.741 13 2 yes 1.426 1 14
1 138 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 140 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 143 ILE QG 41 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 144 GLN QG 28 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.754 0 1
1 145 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 150 ILE QG 40 no 20.0 46.0 0.009 0.020 0.011 2 0 no 0.365 0 0
stop_
save_
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