NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
387349 |
1m9g   |
5529 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1m9g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 10.2
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 14.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.152
_Stereo_assign_list.Total_e_high_states 242.677
_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 GLU QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 4 TRP QB 31 no 100.0 98.5 1.249 1.269 0.019 5 0 no 0.167 0 0
1 5 GLU QB 47 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.192 0 0
1 6 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 7 ILE QG 51 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.079 0 0
1 12 PHE QB 22 no 100.0 99.5 0.564 0.567 0.003 6 0 no 0.106 0 0
1 14 GLN QB 21 no 100.0 93.7 0.340 0.362 0.023 6 0 no 0.220 0 0
1 15 ASN QB 46 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.180 0 0
1 16 LEU QB 55 no 100.0 100.0 1.657 1.657 0.000 3 0 no 0.001 0 0
1 16 LEU QD 1 no 100.0 0.0 0.000 0.029 0.029 14 10 no 0.000 0 0
1 18 LYS QB 54 no 100.0 99.9 0.566 0.567 0.001 3 0 no 0.063 0 0
1 18 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PHE QB 10 no 100.0 99.8 2.803 2.809 0.006 8 0 no 0.111 0 0
1 19 PHE QD 79 no 30.0 88.0 0.066 0.075 0.009 2 0 no 0.228 0 0
1 19 PHE QE 88 no 70.0 59.4 1.057 1.779 0.723 1 0 yes 2.421 11 12
1 21 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 22 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 GLU QB 45 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.242 0 0
1 24 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 25 ASN QB 44 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.151 0 0
1 25 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 28 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 30 TYR QD 11 yes 80.0 73.7 11.093 15.060 3.968 8 2 yes 3.287 16 16
1 30 TYR QE 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLY QA 75 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 33 LEU QD 29 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.000 0 0
1 35 PHE QB 28 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.071 0 0
1 35 PHE QD 86 no 40.0 95.1 0.074 0.078 0.004 1 0 no 0.268 0 0
1 35 PHE QE 85 no 40.0 72.6 0.562 0.773 0.212 1 0 yes 1.299 1 5
1 36 ASN QB 43 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.126 0 0
1 36 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 14 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.079 0 0
1 43 MET QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 44 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 48 TYR QB 16 no 100.0 97.3 1.235 1.269 0.034 7 2 no 0.338 0 0
1 48 TYR QD 25 no 100.0 99.6 9.569 9.606 0.037 6 2 no 0.338 0 0
1 48 TYR QE 53 no 100.0 100.0 9.276 9.276 0.000 3 0 no 0.058 0 0
1 49 GLU QB 70 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.178 0 0
1 50 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 52 GLY QA 41 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.152 0 0
1 54 ARG QB 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 55 GLU QB 67 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.483 0 0
1 58 GLY QA 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 59 TYR QB 83 no 0.0 0.0 0.000 0.359 0.359 2 2 no 0.000 0 0
1 59 TYR QD 6 no 100.0 99.9 25.543 25.556 0.013 10 0 no 0.211 0 0
1 59 TYR QE 66 no 100.0 100.0 3.772 3.772 0.000 2 0 no 0.000 0 0
1 60 GLU QB 20 no 100.0 97.9 1.435 1.467 0.031 6 0 no 0.246 0 0
1 61 TYR QB 27 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.111 0 0
1 61 TYR QD 5 yes 90.0 85.8 18.227 21.246 3.018 11 2 yes 3.474 10 12
1 61 TYR QE 9 yes 90.0 87.2 10.938 12.539 1.601 9 2 yes 2.626 9 12
1 62 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 62 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 63 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 TYR QB 12 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.157 0 0
1 64 TYR QD 19 no 90.0 83.2 9.524 11.446 1.922 6 0 yes 3.580 4 4
1 64 TYR QE 52 no 90.0 88.4 4.832 5.468 0.636 3 0 yes 2.943 2 2
1 66 TYR QB 24 no 100.0 0.0 0.000 0.030 0.030 6 2 no 0.176 0 0
1 66 TYR QD 3 no 100.0 99.9 36.445 36.476 0.031 12 4 no 0.196 0 0
1 69 ASP QB 39 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.099 0 0
1 71 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 72 PHE QB 48 no 0.0 0.0 0.000 0.053 0.053 4 2 no 0.116 0 0
1 72 PHE QD 2 yes 90.0 89.9 12.552 13.957 1.405 12 4 yes 3.062 5 6
1 72 PHE QE 8 yes 90.0 87.7 30.594 34.873 4.279 9 2 yes 4.285 9 12
1 73 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 SER QB 37 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.158 0 0
1 78 GLU QB 36 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.171 0 0
1 79 ASP QB 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 80 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 TYR QD 84 yes 90.0 75.4 0.327 0.434 0.107 1 0 yes 1.208 1 2
1 80 TYR QE 60 yes 90.0 79.9 1.552 1.943 0.390 2 0 yes 2.333 2 2
1 81 LYS QB 35 no 100.0 99.9 1.246 1.248 0.001 4 0 no 0.107 0 0
1 83 ARG QB 59 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.191 0 0
1 84 GLY QA 34 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.164 0 0
1 87 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QB 7 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.057 0 0
1 89 ARG QB 18 no 85.0 70.4 0.021 0.029 0.009 6 0 no 0.223 0 0
1 90 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 90 PHE QD 23 yes 80.0 59.7 4.371 7.326 2.955 6 1 yes 2.602 6 7
1 90 PHE QE 32 yes 85.0 78.7 15.036 19.116 4.080 5 1 yes 4.120 8 9
1 91 ASN QB 17 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.071 0 0
1 94 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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