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 |
|
|
426461 |
2h7b   |
7147 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2h7b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_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 0.549
_Stereo_assign_list.Total_e_high_states 88.970
_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 9 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.091 0 0
1 17 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 GLN QG 34 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.222 0 0
1 18 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 18 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 19 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 20 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 22 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 PRO QB 64 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.158 0 0
1 26 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QG 32 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.098 0 0
1 28 GLY QA 8 no 100.0 99.0 4.568 4.614 0.045 17 1 no 0.245 0 0
1 29 GLU QB 37 no 100.0 100.0 0.781 0.781 0.000 6 1 no 0.000 0 0
1 30 ARG QD 45 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.115 0 0
1 30 ARG QG 5 no 100.0 99.8 2.546 2.550 0.004 23 2 no 0.101 0 0
1 32 ARG QB 29 no 100.0 100.0 2.437 2.437 0.000 7 0 no 0.000 0 0
1 32 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 25 no 100.0 100.0 1.128 1.128 0.000 10 3 no 0.040 0 0
1 36 LEU QD 24 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.085 0 0
1 37 GLY QA 6 no 100.0 98.8 7.192 7.277 0.084 22 7 no 0.231 0 0
1 38 LEU QB 16 no 100.0 99.9 1.230 1.230 0.001 14 6 no 0.074 0 0
1 38 LEU QD 1 no 100.0 99.9 23.140 23.154 0.014 43 10 no 0.193 0 0
1 40 ASN QD 69 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.063 0 0
1 43 LEU QB 3 no 100.0 99.2 8.062 8.127 0.065 28 14 no 0.253 0 0
1 46 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 20 no 100.0 99.6 5.300 5.320 0.021 12 2 no 0.242 0 0
1 47 GLU QG 4 no 100.0 98.0 1.952 1.993 0.041 26 4 no 0.322 0 0
1 48 PHE QB 9 no 100.0 93.5 0.433 0.463 0.030 17 8 no 0.322 0 0
1 49 HIS QB 15 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.110 0 0
1 51 LYS QB 39 no 100.0 99.6 1.881 1.889 0.007 6 2 no 0.153 0 0
1 54 GLU QG 23 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.065 0 0
1 61 ARG QB 21 no 100.0 99.9 4.067 4.070 0.002 11 5 no 0.116 0 0
1 61 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 PRO QG 51 no 100.0 99.8 2.216 2.220 0.004 4 3 no 0.145 0 0
1 63 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 19 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.192 0 0
1 67 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 38 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.157 0 0
1 68 LEU QD 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 69 LYS QB 14 no 100.0 99.8 0.888 0.890 0.002 14 0 no 0.096 0 0
1 71 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 72 LEU QB 28 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.191 0 0
1 73 PRO QD 7 no 100.0 98.4 1.482 1.505 0.023 21 6 no 0.279 0 0
1 73 PRO QG 52 no 100.0 100.0 1.819 1.819 0.000 3 2 no 0.033 0 0
1 74 LEU QB 30 no 100.0 100.0 1.345 1.345 0.000 7 4 no 0.000 0 0
1 74 LEU QD 2 no 100.0 99.7 8.017 8.044 0.027 33 10 no 0.279 0 0
1 76 GLN QB 44 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.198 0 0
1 76 GLN QG 17 no 100.0 98.9 1.971 1.993 0.022 13 1 no 0.236 0 0
1 77 ARG QD 18 no 100.0 97.5 1.866 1.915 0.048 13 5 no 0.436 0 0
1 77 ARG QG 43 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0
1 78 GLU QG 13 no 0.0 0.0 0.000 0.005 0.005 14 0 no 0.147 0 0
1 80 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 85 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QD 26 no 0.0 0.0 0.000 0.033 0.033 8 0 no 0.356 0 0
1 88 GLN QB 12 no 100.0 99.8 1.245 1.247 0.002 15 2 no 0.135 0 0
1 88 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASN QB 11 no 100.0 99.9 1.920 1.921 0.002 15 2 no 0.135 0 0
1 90 PRO QB 10 no 100.0 99.0 0.936 0.945 0.010 15 0 no 0.161 0 0
1 92 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 94 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 100 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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