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 |
|
|
442545 |
2kcy   |
16820 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.080
_Stereo_assign_list.Total_e_high_states 184.826
_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 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 3 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 50 no 15.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 8 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QD 71 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.141 0 0
1 11 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 37 no 30.0 97.4 0.152 0.156 0.004 12 4 no 0.256 0 0
1 18 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QD 48 no 5.0 32.1 0.001 0.003 0.002 8 4 no 0.152 0 0
1 18 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 39 no 75.0 99.7 0.276 0.277 0.001 10 2 no 0.101 0 0
1 19 LEU QD 17 no 60.0 91.0 0.072 0.079 0.007 22 4 no 0.291 0 0
1 21 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QD 38 no 100.0 99.7 0.450 0.451 0.002 10 1 no 0.174 0 0
1 24 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASN QB 28 no 85.0 99.9 0.315 0.316 0.000 16 6 no 0.057 0 0
1 26 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 VAL QG 2 no 100.0 100.0 16.957 16.957 0.000 56 21 no 0.022 0 0
1 28 VAL QG 10 no 100.0 100.0 22.620 22.621 0.000 31 14 no 0.072 0 0
1 29 ASP QB 8 no 100.0 99.7 0.860 0.862 0.003 33 17 no 0.110 0 0
1 30 PRO QB 34 no 75.0 100.0 0.145 0.145 0.000 13 6 no 0.000 0 0
1 30 PRO QD 9 no 100.0 100.0 1.950 1.950 0.000 32 18 no 0.045 0 0
1 30 PRO QG 19 no 100.0 100.0 2.024 2.024 0.001 21 11 no 0.108 0 0
1 31 GLU QB 43 no 50.0 96.9 0.092 0.095 0.003 9 2 no 0.110 0 0
1 31 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLY QA 33 no 100.0 100.0 0.963 0.963 0.000 13 6 no 0.019 0 0
1 34 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 34 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 VAL QG 14 no 100.0 100.0 19.005 19.006 0.000 28 9 no 0.092 0 0
1 36 GLU QB 25 no 100.0 100.0 1.497 1.497 0.000 18 9 no 0.030 0 0
1 36 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.109 0 0
1 37 ILE QG 26 no 70.0 100.0 0.016 0.016 0.000 17 4 no 0.000 0 0
1 39 GLU QB 30 no 100.0 100.0 0.534 0.534 0.000 15 1 no 0.032 0 0
1 39 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ILE QG 24 no 100.0 99.9 0.525 0.525 0.000 19 4 no 0.049 0 0
1 41 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.053 0 0
1 44 VAL QG 86 no 30.0 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0
1 45 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 23 no 90.0 99.6 0.442 0.444 0.002 19 4 no 0.098 0 0
1 60 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QG 61 no 90.0 100.0 0.946 0.947 0.000 5 2 no 0.074 0 0
1 61 GLY QA 42 no 85.0 99.8 1.353 1.356 0.002 10 9 no 0.166 0 0
1 63 VAL QG 12 no 100.0 100.0 6.419 6.421 0.002 30 10 no 0.090 0 0
1 64 VAL QG 5 no 100.0 100.0 7.563 7.563 0.001 43 10 no 0.082 0 0
1 65 GLU QB 20 no 40.0 99.1 0.044 0.045 0.000 20 3 no 0.070 0 0
1 65 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 68 LEU QB 29 no 40.0 97.8 0.053 0.054 0.001 16 12 no 0.153 0 0
1 68 LEU QD 6 no 100.0 100.0 4.972 4.972 0.000 38 13 no 0.023 0 0
1 69 GLY QA 44 no 20.0 100.0 0.072 0.072 0.000 9 3 no 0.000 0 0
1 70 ASN QB 15 no 50.0 100.0 0.015 0.015 0.000 25 9 no 0.000 0 0
1 70 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.030 0 0
1 71 VAL QG 1 no 100.0 100.0 18.482 18.483 0.001 56 11 no 0.130 0 0
1 72 ARG QB 16 no 100.0 99.9 4.316 4.319 0.003 23 6 no 0.141 0 0
1 72 ARG QD 22 no 75.0 98.7 0.120 0.121 0.002 20 11 no 0.094 0 0
1 72 ARG QG 32 no 100.0 99.1 1.393 1.406 0.013 13 6 no 0.180 0 0
1 73 VAL QG 3 no 100.0 100.0 8.378 8.379 0.000 55 12 no 0.080 0 0
1 75 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 76 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 77 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 78 GLY QA 40 no 85.0 99.8 0.529 0.530 0.001 10 3 no 0.129 0 0
1 79 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 80 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLY QA 46 no 90.0 99.9 0.568 0.569 0.001 8 3 no 0.129 0 0
1 82 VAL QG 31 no 100.0 100.0 7.529 7.529 0.000 15 4 no 0.041 0 0
1 83 ILE QG 27 no 70.0 99.5 0.361 0.363 0.002 16 2 no 0.144 0 0
1 84 ASN QB 36 no 85.0 99.9 0.205 0.205 0.000 12 4 no 0.040 0 0
1 85 GLY QA 13 no 100.0 99.8 0.089 0.089 0.000 29 14 no 0.057 0 0
1 86 VAL QG 4 no 100.0 100.0 31.140 31.142 0.002 50 26 no 0.144 0 0
1 87 LEU QB 11 no 85.0 99.7 0.354 0.355 0.001 31 20 no 0.153 0 0
1 87 LEU QD 7 no 100.0 99.9 15.983 16.001 0.017 38 16 no 0.311 0 0
1 88 ILE QG 18 no 100.0 100.0 0.000 0.000 0.000 21 9 no 0.076 0 0
1 89 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 90 GLU QB 49 no 80.0 99.8 0.320 0.320 0.001 7 0 no 0.063 0 0
1 90 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 91 LEU QD 21 no 100.0 100.0 4.635 4.635 0.001 20 5 no 0.110 0 0
1 92 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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