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 |
|
|
582584 |
2mn4   |
19879 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mn4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.063
_Stereo_assign_list.Total_e_high_states 77.671
_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 7 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLU QB 70 no 5.0 100.0 0.008 0.008 0.000 3 2 no 0.000 0 0
1 10 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.013 0 0
1 14 PHE QB 26 no 95.0 100.0 0.595 0.595 0.000 9 2 no 0.013 0 0
1 16 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 16 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 19 LEU QB 65 no 15.0 99.9 0.148 0.148 0.000 4 0 no 0.028 0 0
1 19 LEU QD 68 no 70.0 100.0 0.337 0.337 0.000 3 0 no 0.000 0 0
1 25 ASN QD 29 no 5.0 100.0 0.015 0.015 0.000 8 0 no 0.000 0 0
1 26 LEU QB 45 no 100.0 100.0 0.479 0.479 0.000 6 1 no 0.000 0 0
1 26 LEU QD 13 no 100.0 100.0 7.707 7.707 0.000 13 1 no 0.040 0 0
1 27 ASP QB 24 no 100.0 100.0 0.108 0.108 0.000 9 0 no 0.000 0 0
1 30 LYS QG 28 no 85.0 100.0 0.018 0.018 0.000 8 0 no 0.000 0 0
1 32 LEU QB 80 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.017 0 0
1 35 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 71 no 100.0 99.2 0.162 0.163 0.001 3 3 no 0.056 0 0
1 36 LEU QD 34 no 100.0 100.0 9.040 9.040 0.000 7 2 no 0.012 0 0
1 38 ARG QB 53 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.073 0 0
1 38 ARG QD 76 no 30.0 100.0 0.031 0.031 0.000 2 0 no 0.007 0 0
1 38 ARG QG 79 no 25.0 99.3 0.019 0.019 0.000 1 0 no 0.024 0 0
1 40 LEU QD 52 no 100.0 99.8 6.078 6.090 0.012 5 0 no 0.131 0 0
1 41 LEU QB 16 no 100.0 99.8 0.762 0.764 0.001 11 3 no 0.056 0 0
1 41 LEU QD 25 no 100.0 100.0 5.232 5.234 0.001 9 2 no 0.081 0 0
1 43 PRO QB 44 no 100.0 100.0 0.176 0.176 0.000 6 1 no 0.000 0 0
1 43 PRO QD 36 no 75.0 95.5 0.025 0.026 0.001 7 3 no 0.081 0 0
1 45 GLU QB 75 no 5.0 46.6 0.001 0.003 0.002 2 0 no 0.058 0 0
1 46 LEU QB 51 no 100.0 100.0 0.006 0.006 0.000 5 0 no 0.110 0 0
1 47 GLN QE 9 no 85.0 98.4 0.122 0.123 0.002 16 8 no 0.066 0 0
1 47 GLN QG 78 no 55.0 41.6 0.001 0.003 0.002 2 2 no 0.066 0 0
1 48 GLU QB 21 no 100.0 98.5 0.133 0.135 0.002 10 0 no 0.083 0 0
1 49 VAL QG 4 no 100.0 99.9 4.147 4.152 0.005 17 2 no 0.108 0 0
1 50 LEU QB 14 no 100.0 99.9 1.046 1.047 0.001 13 5 no 0.073 0 0
1 50 LEU QD 57 no 100.0 100.0 0.369 0.369 0.000 5 3 no 0.004 0 0
1 52 LEU QB 30 no 95.0 99.8 1.462 1.465 0.003 8 1 no 0.096 0 0
1 52 LEU QD 11 no 95.0 99.9 0.798 0.799 0.001 14 5 no 0.040 0 0
1 55 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLU QB 43 no 100.0 100.0 0.282 0.282 0.000 6 1 no 0.000 0 0
1 56 GLU QG 33 no 5.0 99.8 0.005 0.005 0.000 7 1 no 0.016 0 0
1 58 GLN QB 50 no 95.0 99.9 0.128 0.128 0.000 5 0 no 0.026 0 0
1 58 GLN QE 8 no 100.0 99.8 2.884 2.889 0.005 16 5 no 0.074 0 0
1 58 GLN QG 35 no 15.0 97.2 0.014 0.015 0.000 7 3 no 0.049 0 0
1 60 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 49 no 65.0 100.0 0.325 0.326 0.000 5 0 no 0.022 0 0
1 61 LYS QB 46 no 100.0 99.8 0.074 0.074 0.000 6 4 no 0.040 0 0
1 61 LYS QE 20 no 75.0 100.0 0.499 0.499 0.000 10 0 no 0.017 0 0
1 62 LEU QB 40 no 100.0 94.6 0.140 0.148 0.008 6 0 no 0.135 0 0
1 62 LEU QD 73 no 25.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 67 no 75.0 100.0 0.456 0.456 0.000 3 0 no 0.000 0 0
1 64 ASP QB 19 no 100.0 49.3 0.000 0.000 0.000 10 0 no 0.034 0 0
1 67 LEU QB 23 no 100.0 100.0 0.187 0.187 0.000 10 4 no 0.000 0 0
1 67 LEU QD 1 no 100.0 100.0 10.600 10.600 0.000 21 7 no 0.041 0 0
1 69 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 PRO QB 63 no 100.0 97.4 0.053 0.054 0.001 4 0 no 0.059 0 0
1 73 ASP QB 12 no 55.0 99.2 0.196 0.197 0.002 13 0 no 0.054 0 0
1 74 VAL QG 2 no 100.0 100.0 1.384 1.384 0.000 20 2 no 0.017 0 0
1 75 GLN QE 54 no 65.0 100.0 0.219 0.219 0.000 5 1 no 0.021 0 0
1 77 ARG QB 62 no 80.0 96.7 0.104 0.107 0.004 4 0 no 0.098 0 0
1 77 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ASN QD 10 no 95.0 99.4 0.061 0.062 0.000 14 0 no 0.044 0 0
1 80 VAL QG 18 no 100.0 100.0 0.762 0.762 0.000 10 0 no 0.006 0 0
1 81 LEU QB 32 no 100.0 100.0 0.009 0.009 0.000 7 1 no 0.000 0 0
1 81 LEU QD 3 no 100.0 99.9 0.443 0.443 0.000 19 4 no 0.033 0 0
1 82 ARG QD 27 no 55.0 100.0 0.138 0.138 0.000 9 5 no 0.000 0 0
1 82 ARG QG 17 no 100.0 100.0 0.364 0.364 0.000 11 5 no 0.016 0 0
1 84 HIS QB 48 no 90.0 100.0 0.096 0.096 0.000 5 0 no 0.000 0 0
1 85 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 TYR QB 7 no 100.0 100.0 0.003 0.003 0.000 16 3 no 0.000 0 0
1 89 LEU QB 60 no 100.0 99.9 3.040 3.042 0.002 4 0 no 0.071 0 0
1 91 ASP QB 15 no 100.0 100.0 0.132 0.132 0.000 11 0 no 0.011 0 0
1 92 LYS QB 38 no 95.0 100.0 0.061 0.061 0.000 6 0 no 0.011 0 0
1 93 LEU QB 42 no 95.0 99.9 0.261 0.261 0.000 6 1 no 0.041 0 0
1 94 ASN QB 6 no 100.0 100.0 0.355 0.355 0.000 16 0 no 0.000 0 0
1 95 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LYS QE 56 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.017 0 0
1 96 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 96 TYR QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QB 31 no 100.0 98.3 0.082 0.084 0.001 8 2 no 0.113 0 0
1 97 LEU QD 22 no 100.0 99.9 4.493 4.496 0.003 10 3 no 0.055 0 0
1 99 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 99 LEU QD 5 no 100.0 100.0 10.734 10.734 0.000 17 12 no 0.017 0 0
stop_
save_
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