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 |
|
|
429573 |
2jm5   |
7106 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jm5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.258
_Stereo_assign_list.Total_e_high_states 47.842
_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 VAL QG 7 no 100.0 99.9 1.170 1.172 0.001 28 3 no 0.165 0 0
1 5 PRO QB 92 no 90.0 100.0 0.202 0.202 0.000 3 1 no 0.000 0 0
1 5 PRO QD 100 no 85.0 100.0 0.031 0.031 0.000 1 0 no 0.000 0 0
1 7 GLU QB 62 no 100.0 99.8 1.074 1.076 0.002 8 2 no 0.165 0 0
1 9 VAL QG 55 no 100.0 100.0 4.785 4.785 0.000 9 0 no 0.000 0 0
1 11 TRP QB 22 no 95.0 99.8 0.000 0.000 0.000 16 6 no 0.044 0 0
1 12 GLY QA 29 no 5.0 100.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 13 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 13 GLU QG 45 no 75.0 100.0 0.632 0.633 0.000 11 1 no 0.034 0 0
1 15 PHE QB 28 no 95.0 100.0 0.127 0.127 0.000 15 4 no 0.000 0 0
1 16 ASP QB 17 no 55.0 98.1 0.018 0.019 0.000 17 5 no 0.081 0 0
1 17 LYS QB 67 no 5.0 63.8 0.002 0.002 0.001 7 2 no 0.081 0 0
1 18 LEU QB 54 no 5.0 100.0 0.004 0.004 0.000 10 2 no 0.000 0 0
1 18 LEU QD 1 no 100.0 98.1 3.316 3.381 0.065 62 14 no 0.473 0 0
1 19 LEU QB 25 no 30.0 100.0 0.001 0.001 0.000 15 2 no 0.000 0 0
1 19 LEU QD 4 no 100.0 99.0 4.399 4.443 0.044 34 1 no 0.313 0 0
1 20 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 HIS QB 19 no 100.0 73.8 0.001 0.002 0.001 16 3 no 0.073 0 0
1 22 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 8 no 100.0 100.0 0.014 0.014 0.000 27 9 no 0.144 0 0
1 25 LEU QD 51 no 100.0 100.0 5.321 5.321 0.000 10 0 no 0.000 0 0
1 26 GLU QG 95 no 5.0 84.5 0.001 0.001 0.000 2 0 no 0.041 0 0
1 28 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 30 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 30 ARG QG 87 no 10.0 96.1 0.043 0.045 0.002 3 0 no 0.163 0 0
1 31 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 32 LEU QB 33 no 0.0 0.0 0.000 0.002 0.002 13 4 no 0.102 0 0
1 32 LEU QD 37 no 100.0 100.0 0.810 0.810 0.000 12 3 no 0.000 0 0
1 35 GLU QB 83 no 90.0 100.0 0.339 0.339 0.000 4 0 no 0.000 0 0
1 36 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 GLU QB 64 no 5.0 100.0 0.040 0.040 0.000 8 3 no 0.008 0 0
1 40 ASN QB 47 no 10.0 87.9 0.006 0.007 0.001 11 3 no 0.080 0 0
1 41 ILE QG 40 no 40.0 13.8 0.001 0.009 0.008 12 4 no 0.304 0 0
1 42 GLU QG 44 no 45.0 99.8 0.459 0.460 0.001 11 1 no 0.100 0 0
1 43 PHE QB 27 no 65.0 100.0 0.029 0.029 0.000 15 4 no 0.000 0 0
1 47 CYS QB 93 no 25.0 98.7 0.022 0.022 0.000 3 2 no 0.075 0 0
1 48 GLU QB 58 no 75.0 99.5 0.898 0.903 0.005 9 2 no 0.146 0 0
1 49 ASP QB 59 no 35.0 100.0 0.086 0.086 0.000 9 3 no 0.000 0 0
1 52 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 52 LYS QG 91 no 30.0 98.9 0.095 0.096 0.001 3 1 no 0.090 0 0
1 54 LYS QG 66 no 10.0 90.3 0.005 0.006 0.001 7 2 no 0.094 0 0
1 55 GLY QA 21 no 25.0 99.7 0.036 0.037 0.000 16 6 no 0.028 0 0
1 56 PRO QB 78 no 20.0 100.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 56 PRO QD 68 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.055 0 0
1 58 GLN QG 12 no 55.0 99.4 0.688 0.692 0.004 18 0 no 0.148 0 0
1 61 LEU QB 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 62 LYS QB 15 no 50.0 0.3 0.000 0.008 0.008 17 2 no 0.200 0 0
1 66 ILE QG 81 no 70.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 67 TYR QB 13 no 100.0 100.0 0.000 0.000 0.000 17 1 no 0.021 0 0
1 68 GLU QB 77 no 100.0 13.4 0.001 0.007 0.006 6 3 no 0.076 0 0
1 68 GLU QG 53 no 75.0 94.9 0.133 0.140 0.007 10 2 no 0.142 0 0
1 69 LYS QB 36 no 30.0 100.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 69 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 70 PHE QB 20 no 80.0 62.5 0.002 0.004 0.001 16 6 no 0.083 0 0
1 71 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 15 1 no 0.078 0 0
1 72 GLN QB 41 no 75.0 79.0 0.094 0.119 0.025 11 0 no 0.322 0 0
1 72 GLN QG 46 no 45.0 95.4 0.261 0.274 0.013 11 2 no 0.229 0 0
1 76 PRO QB 72 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.013 0 0
1 76 PRO QD 31 no 100.0 14.1 0.000 0.001 0.001 13 1 no 0.095 0 0
1 77 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 78 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 VAL QG 6 no 100.0 99.9 1.211 1.213 0.001 31 9 no 0.083 0 0
1 80 ASN QB 75 no 100.0 0.0 0.000 0.019 0.019 6 2 no 0.453 0 0
1 80 ASN QD 84 no 5.0 81.2 0.001 0.001 0.000 4 2 no 0.058 0 0
1 81 LEU QB 39 no 100.0 99.8 3.014 3.021 0.007 12 4 no 0.122 0 0
1 81 LEU QD 3 no 100.0 100.0 1.382 1.382 0.000 35 5 no 0.055 0 0
1 82 ASP QB 57 no 65.0 99.8 0.048 0.048 0.000 9 2 no 0.042 0 0
1 83 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QB 74 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.064 0 0
1 86 LYS QG 65 no 25.0 100.0 0.007 0.007 0.000 7 1 no 0.000 0 0
1 87 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 88 VAL QG 10 no 100.0 100.0 3.402 3.402 0.000 23 7 no 0.000 0 0
1 91 ASN QD 35 no 25.0 99.8 0.078 0.078 0.000 12 2 no 0.038 0 0
1 93 ILE QG 34 no 55.0 98.0 0.057 0.058 0.001 12 2 no 0.106 0 0
1 95 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 96 PRO QB 30 no 45.0 98.5 0.012 0.013 0.000 13 1 no 0.041 0 0
1 96 PRO QD 9 no 100.0 99.6 0.632 0.634 0.002 25 4 no 0.080 0 0
1 98 LEU QB 24 no 55.0 100.0 0.177 0.177 0.000 15 2 no 0.017 0 0
1 98 LEU QD 18 no 100.0 100.0 2.609 2.609 0.000 16 1 no 0.000 0 0
1 99 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 101 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 105 GLN QB 56 no 45.0 99.1 0.020 0.020 0.000 9 1 no 0.059 0 0
1 107 ARG QD 63 no 10.0 100.0 0.002 0.002 0.000 8 3 no 0.000 0 0
1 108 VAL QG 2 no 100.0 100.0 3.742 3.742 0.000 52 16 no 0.000 0 0
1 109 TYR QB 43 no 100.0 100.0 0.007 0.007 0.000 11 1 no 0.138 0 0
1 110 GLN QG 11 no 60.0 99.7 0.895 0.898 0.003 21 4 no 0.136 0 0
1 111 LEU QB 49 no 15.0 100.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 112 MET QB 48 no 45.0 99.9 0.564 0.564 0.000 11 5 no 0.063 0 0
1 117 TYR QB 26 no 100.0 100.0 0.002 0.002 0.000 15 4 no 0.084 0 0
1 120 PHE QB 52 no 5.0 100.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 121 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 121 LEU QD 5 no 100.0 100.0 1.543 1.543 0.000 32 9 no 0.000 0 0
1 122 LYS QB 76 no 65.0 100.0 0.082 0.082 0.000 6 3 no 0.000 0 0
1 126 TYR QB 32 no 35.0 100.0 0.002 0.002 0.000 13 4 no 0.002 0 0
1 127 LEU QB 42 no 20.0 90.8 0.036 0.040 0.004 11 1 no 0.093 0 0
1 128 ASP QB 60 no 15.0 100.0 0.001 0.001 0.000 8 1 no 0.000 0 0
1 129 LEU QB 16 no 100.0 100.0 1.225 1.225 0.000 17 5 no 0.000 0 0
1 129 LEU QD 14 no 75.0 68.1 0.027 0.039 0.013 17 2 no 0.328 0 0
1 130 MET QG 38 no 100.0 99.7 1.649 1.655 0.005 12 4 no 0.086 0 0
1 131 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 131 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
stop_
save_
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