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 |
|
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405522 |
1x60   |
6649 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x60
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 8.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 41.466
_Stereo_assign_list.Total_e_high_states 514.346
_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 8 GLY QA 88 no 3.3 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 9 LEU QB 41 no 100.0 100.0 0.029 0.029 0.000 8 3 no 0.000 0 0
1 9 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 10 TYR QB 32 no 100.0 100.0 0.782 0.782 0.000 10 5 no 0.000 0 0
1 10 TYR QD 7 no 100.0 100.0 32.412 32.424 0.012 18 7 no 0.102 0 0
1 10 TYR QE 61 no 100.0 100.0 24.944 24.944 0.000 6 4 no 0.023 0 0
1 11 LYS QB 44 no 100.0 99.9 0.238 0.238 0.000 7 0 no 0.031 0 0
1 11 LYS QG 66 no 26.7 99.3 0.009 0.009 0.000 5 0 no 0.025 0 0
1 12 VAL QG 1 no 100.0 100.0 4.496 4.496 0.001 28 5 no 0.047 0 0
1 13 GLN QB 54 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 13 GLN QG 53 no 3.3 93.2 0.000 0.000 0.000 6 0 no 0.008 0 0
1 14 ILE QG 37 no 100.0 100.0 1.582 1.582 0.000 8 0 no 0.004 0 0
1 15 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 17 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 PHE QD 8 no 96.7 96.2 50.070 52.039 1.969 17 5 yes 3.134 11 13
1 19 VAL QG 29 no 100.0 100.0 0.097 0.097 0.000 10 1 no 0.000 0 0
1 20 LYS QB 67 no 100.0 100.0 1.870 1.870 0.000 5 2 no 0.037 0 0
1 20 LYS QE 89 no 93.3 99.9 0.384 0.385 0.001 3 2 no 0.116 0 0
1 20 LYS QG 45 no 93.3 99.7 0.278 0.279 0.001 7 2 no 0.116 0 0
1 22 ASN QB 35 no 100.0 99.7 0.167 0.167 0.001 9 2 no 0.000 0 0
1 24 ASP QB 43 no 100.0 100.0 0.447 0.447 0.000 7 0 no 0.006 0 0
1 25 SER QB 76 no 100.0 100.0 0.268 0.268 0.000 4 0 no 0.003 0 0
1 26 LEU QB 17 yes 100.0 46.5 0.133 0.286 0.153 14 5 no 0.000 0 0
1 26 LEU QD 14 no 100.0 98.6 4.430 4.494 0.063 15 7 no 0.022 0 0
1 28 SER QB 65 no 100.0 100.0 0.584 0.584 0.000 5 0 no 0.006 0 0
1 29 ASN QB 30 no 100.0 99.8 7.258 7.276 0.017 10 2 no 0.117 0 0
1 31 GLU QB 42 no 100.0 100.0 0.340 0.340 0.000 7 0 no 0.015 0 0
1 31 GLU QG 52 no 100.0 99.6 0.038 0.038 0.000 6 0 no 0.036 0 0
1 33 LYS QB 13 no 100.0 6.3 0.673 10.692 10.020 15 7 no 0.000 0 0
1 33 LYS QD 87 no 100.0 100.0 0.129 0.129 0.000 3 1 no 0.000 0 0
1 33 LYS QE 79 no 10.0 100.0 0.018 0.018 0.000 4 3 no 0.000 0 0
1 33 LYS QG 25 no 100.0 100.0 0.092 0.092 0.000 11 6 no 0.000 0 0
1 34 GLY QA 85 yes 100.0 97.9 1.725 1.761 0.036 3 0 no 0.205 0 0
1 35 PHE QB 19 no 100.0 100.0 0.007 0.007 0.000 13 3 no 0.094 0 0
1 35 PHE QD 4 yes 100.0 81.8 98.445 120.347 21.902 24 10 no 0.256 0 0
1 35 PHE QE 6 yes 100.0 90.5 34.109 37.703 3.595 20 10 no 0.084 0 0
1 36 ASP QB 75 no 66.7 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 37 SER QB 18 no 3.3 100.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 38 ILE QG 28 no 100.0 100.0 0.002 0.002 0.000 10 0 no 0.000 0 0
1 39 VAL QG 22 no 100.0 100.0 1.313 1.313 0.000 11 2 no 0.000 0 0
1 40 LEU QB 84 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 40 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 41 LEU QB 68 no 100.0 100.0 0.003 0.003 0.000 5 3 no 0.100 0 0
1 41 LEU QD 9 no 100.0 100.0 3.968 3.969 0.000 17 7 no 0.069 0 0
1 42 LYS QB 74 no 63.3 93.3 0.001 0.001 0.000 4 0 no 0.020 0 0
1 42 LYS QD 83 no 100.0 97.4 3.803 3.905 0.102 3 0 no 0.362 0 0
1 42 LYS QE 94 no 16.7 100.0 0.067 0.067 0.000 1 0 no 0.020 0 0
1 42 LYS QG 58 no 83.3 97.8 1.143 1.169 0.026 6 2 no 0.231 0 0
1 44 GLY QA 95 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.069 0 0
1 45 LEU QB 40 no 100.0 100.0 0.452 0.452 0.000 8 3 no 0.018 0 0
1 45 LEU QD 39 no 73.3 100.0 0.031 0.031 0.000 8 3 no 0.000 0 0
1 46 TYR QB 20 no 100.0 91.5 1.140 1.245 0.106 13 5 no 0.000 0 0
1 46 TYR QD 24 no 100.0 100.0 24.935 24.943 0.008 11 5 no 0.102 0 0
1 46 TYR QE 23 no 100.0 99.9 10.898 10.903 0.006 11 5 no 0.107 0 0
1 47 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QD 82 no 73.3 99.7 1.826 1.831 0.006 3 0 no 0.127 0 0
1 47 LYS QE 31 no 83.3 87.2 0.066 0.076 0.010 10 4 no 0.157 0 0
1 47 LYS QG 51 no 100.0 99.7 2.984 2.993 0.009 6 0 no 0.160 0 0
1 48 VAL QG 2 no 100.0 99.4 2.283 2.297 0.014 24 3 no 0.647 0 1
1 49 GLN QB 72 no 30.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLN QG 36 no 100.0 100.0 2.166 2.167 0.001 8 0 no 0.048 0 0
1 50 ILE QG 57 no 100.0 99.9 1.550 1.552 0.002 6 1 no 0.059 0 0
1 51 GLY QA 46 yes 100.0 100.0 2.440 2.440 0.000 7 3 no 0.024 0 0
1 53 PHE QB 81 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.035 0 0
1 53 PHE QD 16 no 100.0 100.0 41.823 41.825 0.002 14 4 no 0.032 0 0
1 55 SER QB 64 no 96.7 100.0 0.590 0.590 0.000 5 0 no 0.017 0 0
1 56 LYS QB 56 no 96.7 100.0 0.003 0.003 0.000 6 1 no 0.000 0 0
1 56 LYS QD 91 no 100.0 99.6 0.624 0.626 0.002 2 1 no 0.075 0 0
1 56 LYS QG 63 no 53.3 99.7 1.086 1.089 0.003 5 0 no 0.077 0 0
1 57 ASP QB 50 no 100.0 100.0 0.236 0.236 0.000 6 0 no 0.003 0 0
1 58 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 60 ASP QB 33 no 100.0 100.0 3.792 3.792 0.000 9 0 no 0.000 0 0
1 62 LEU QB 15 yes 100.0 99.5 0.139 0.140 0.001 14 4 no 0.047 0 0
1 62 LEU QD 10 no 100.0 98.6 1.839 1.866 0.027 17 9 no 0.175 0 0
1 65 ARG QB 34 no 93.3 91.5 0.007 0.008 0.001 9 2 no 0.051 0 0
1 65 ARG QD 59 no 100.0 78.1 0.001 0.002 0.000 6 3 no 0.052 0 0
1 65 ARG QG 55 no 100.0 99.6 0.169 0.170 0.001 6 1 no 0.035 0 0
1 67 LYS QB 27 no 100.0 100.0 4.022 4.023 0.001 10 0 no 0.047 0 0
1 67 LYS QD 80 no 83.3 100.0 0.487 0.487 0.000 3 0 no 0.023 0 0
1 67 LYS QE 90 no 83.3 100.0 0.163 0.163 0.000 2 1 no 0.009 0 0
1 67 LYS QG 38 no 30.0 95.2 0.026 0.027 0.001 8 1 no 0.117 0 0
1 68 ASN QB 49 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.044 0 0
1 70 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 PHE QB 12 no 100.0 85.8 0.137 0.160 0.023 15 2 no 0.145 0 0
1 71 PHE QD 5 yes 100.0 94.6 58.694 62.026 3.332 20 5 no 0.154 0 0
1 71 PHE QE 21 yes 100.0 100.0 29.067 29.067 0.000 12 7 no 0.034 0 0
1 72 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ILE QG 48 no 93.3 100.0 0.035 0.035 0.000 6 0 no 0.000 0 0
1 75 VAL QG 3 no 100.0 98.7 1.107 1.122 0.014 24 5 no 0.134 0 0
1 76 ILE QG 70 no 90.0 98.6 0.050 0.051 0.001 4 0 no 0.127 0 0
1 77 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 77 LEU QD 11 no 100.0 100.0 0.294 0.294 0.000 16 8 no 0.000 0 0
1 78 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLU QG 62 no 100.0 100.0 1.349 1.349 0.000 5 0 no 0.000 0 0
1 79 SER QB 92 no 3.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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