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 |
|
|
430070 |
2jng   |
15109 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jng
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 0.127
_Stereo_assign_list.Total_e_high_states 148.685
_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 4 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 4 MET QG 71 no 20.0 100.0 0.010 0.010 0.000 8 4 no 0.000 0 0
1 5 ARG QB 53 no 0.0 0.0 0.000 0.003 0.003 12 8 no 0.103 0 0
1 5 ARG QD 52 no 10.0 97.8 0.012 0.012 0.000 12 8 no 0.069 0 0
1 5 ARG QG 51 no 5.0 100.0 0.001 0.001 0.000 12 8 no 0.000 0 0
1 8 PHE QB 36 no 100.0 99.6 0.128 0.129 0.001 13 0 no 0.076 0 0
1 10 SER QB 73 no 25.0 99.9 0.157 0.157 0.000 7 0 no 0.033 0 0
1 11 GLY QA 76 no 60.0 98.1 0.114 0.116 0.002 6 0 no 0.091 0 0
1 16 LEU QD 20 no 100.0 100.0 3.022 3.022 0.001 16 0 no 0.085 0 0
1 17 TYR QB 21 no 100.0 99.9 0.556 0.556 0.000 16 1 no 0.060 0 0
1 18 VAL QG 5 no 100.0 99.9 0.922 0.923 0.001 27 1 no 0.062 0 0
1 19 ARG QB 30 no 100.0 1.0 0.000 0.003 0.003 14 4 no 0.107 0 0
1 19 ARG QD 47 no 30.0 98.1 0.045 0.046 0.001 12 4 no 0.099 0 0
1 22 LEU QD 18 no 85.0 99.1 0.867 0.875 0.008 17 4 no 0.195 0 0
1 23 GLN QB 28 no 75.0 97.9 0.454 0.464 0.010 15 9 no 0.127 0 0
1 23 GLN QE 64 no 100.0 99.9 4.132 4.136 0.004 10 5 no 0.136 0 0
1 23 GLN QG 24 no 10.0 2.3 0.000 0.001 0.001 16 11 no 0.081 0 0
1 24 PRO QB 34 no 100.0 100.0 0.397 0.397 0.000 14 8 no 0.000 0 0
1 24 PRO QD 9 no 100.0 98.2 0.411 0.419 0.007 23 18 no 0.168 0 0
1 24 PRO QG 50 no 100.0 99.9 0.516 0.516 0.000 12 7 no 0.047 0 0
1 25 GLY QA 70 no 95.0 99.9 0.169 0.169 0.000 8 4 no 0.050 0 0
1 26 MET QG 44 no 10.0 97.7 0.097 0.100 0.002 12 1 no 0.127 0 0
1 27 ARG QD 40 no 30.0 97.1 0.198 0.204 0.006 13 4 no 0.150 0 0
1 27 ARG QG 41 no 55.0 97.4 0.156 0.160 0.004 13 7 no 0.192 0 0
1 28 VAL QG 3 no 100.0 100.0 19.417 19.425 0.008 47 17 no 0.192 0 0
1 29 ARG QB 13 no 100.0 99.9 1.476 1.478 0.002 19 6 no 0.180 0 0
1 30 MET QG 7 no 100.0 100.0 2.584 2.584 0.000 23 0 no 0.042 0 0
1 31 LEU QD 14 no 25.0 97.4 0.108 0.111 0.003 19 7 no 0.180 0 0
1 32 ASP QB 54 no 35.0 100.0 0.053 0.053 0.000 11 0 no 0.000 0 0
1 33 ASP QB 60 no 25.0 97.9 0.045 0.046 0.001 10 0 no 0.087 0 0
1 34 TYR QB 43 no 100.0 100.0 0.432 0.432 0.000 12 0 no 0.009 0 0
1 35 GLU QG 68 no 100.0 90.8 0.000 0.000 0.000 8 0 no 0.070 0 0
1 36 GLU QB 55 no 30.0 99.7 0.043 0.043 0.000 11 3 no 0.049 0 0
1 36 GLU QG 62 no 30.0 100.0 0.085 0.085 0.000 10 3 no 0.023 0 0
1 37 ILE QG 11 no 100.0 100.0 0.362 0.362 0.000 21 4 no 0.019 0 0
1 38 SER QB 59 no 30.0 97.8 0.006 0.006 0.000 10 0 no 0.041 0 0
1 40 GLY QA 58 no 100.0 99.9 0.342 0.342 0.000 10 0 no 0.084 0 0
1 42 GLU QB 63 no 100.0 100.0 0.095 0.095 0.000 10 5 no 0.000 0 0
1 42 GLU QG 23 no 100.0 99.3 0.252 0.254 0.002 16 6 no 0.135 0 0
1 43 GLY QA 10 no 100.0 99.9 1.075 1.075 0.001 21 3 no 0.075 0 0
1 44 GLU QG 32 no 85.0 99.9 1.401 1.402 0.001 14 5 no 0.075 0 0
1 45 PHE QB 16 no 100.0 100.0 2.348 2.349 0.000 19 9 no 0.080 0 0
1 46 ARG QD 37 no 65.0 98.0 0.165 0.169 0.003 13 1 no 0.101 0 0
1 47 GLN QE 61 no 100.0 99.4 1.354 1.361 0.008 10 1 no 0.137 0 0
1 48 SER QB 29 no 45.0 99.9 0.266 0.266 0.000 14 3 no 0.058 0 0
1 49 ASN QB 67 no 90.0 99.9 0.095 0.096 0.000 9 4 no 0.032 0 0
1 49 ASN QD 66 no 100.0 99.8 0.345 0.346 0.001 9 4 no 0.092 0 0
1 50 ASN QB 78 no 5.0 71.8 0.000 0.000 0.000 5 0 no 0.022 0 0
1 51 GLY QA 74 no 25.0 93.7 0.007 0.007 0.000 7 2 no 0.047 0 0
1 52 VAL QG 46 no 100.0 99.5 0.449 0.451 0.002 12 4 no 0.162 0 0
1 53 PRO QB 49 no 100.0 100.0 0.198 0.198 0.000 12 6 no 0.007 0 0
1 53 PRO QD 72 no 100.0 99.6 0.113 0.113 0.000 8 7 no 0.055 0 0
1 53 PRO QG 56 no 100.0 99.4 0.531 0.534 0.003 11 10 no 0.130 0 0
1 54 PRO QB 69 no 100.0 100.0 0.017 0.017 0.000 8 3 no 0.000 0 0
1 54 PRO QD 19 no 90.0 99.3 0.247 0.249 0.002 17 7 no 0.162 0 0
1 55 VAL QG 4 no 100.0 100.0 15.686 15.687 0.001 46 13 no 0.058 0 0
1 56 GLN QB 15 no 100.0 100.0 3.413 3.413 0.000 19 8 no 0.035 0 0
1 56 GLN QE 26 no 100.0 99.9 0.555 0.556 0.000 15 7 no 0.063 0 0
1 56 GLN QG 6 no 100.0 99.9 2.160 2.162 0.002 24 9 no 0.101 0 0
1 57 VAL QG 2 no 100.0 100.0 38.631 38.634 0.003 51 18 no 0.116 0 0
1 58 PHE QB 12 no 100.0 100.0 2.161 2.161 0.000 19 2 no 0.016 0 0
1 63 GLY QA 65 no 100.0 100.0 1.285 1.286 0.000 9 0 no 0.036 0 0
1 64 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.020 0 0
1 64 ARG QD 39 no 100.0 0.0 0.000 0.001 0.001 13 4 no 0.110 0 0
1 66 TYR QB 8 no 100.0 100.0 3.357 3.357 0.000 23 4 no 0.033 0 0
1 67 TRP QB 25 no 100.0 99.9 1.259 1.260 0.001 15 2 no 0.104 0 0
1 68 VAL QG 1 no 100.0 100.0 30.403 30.411 0.007 51 13 no 0.116 0 0
1 69 HIS QB 17 no 100.0 100.0 1.230 1.230 0.000 18 3 no 0.023 0 0
1 71 HIS QB 35 no 100.0 100.0 0.575 0.575 0.000 13 0 no 0.031 0 0
1 72 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 72 MET QG 31 no 50.0 99.1 0.175 0.176 0.002 14 5 no 0.100 0 0
1 73 LEU QD 75 no 10.0 90.5 0.002 0.003 0.000 7 4 no 0.049 0 0
1 74 GLU QB 33 no 90.0 99.9 0.647 0.648 0.001 14 6 no 0.102 0 0
1 74 GLU QG 27 no 55.0 97.6 0.465 0.476 0.011 15 8 no 0.221 0 0
1 75 ILE QG 38 no 80.0 98.8 0.145 0.147 0.002 13 2 no 0.191 0 0
1 77 GLY QA 42 no 45.0 99.5 0.067 0.068 0.000 12 0 no 0.062 0 0
1 78 PHE QB 57 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.123 0 0
1 79 GLU QB 77 no 65.0 98.0 0.068 0.069 0.001 5 0 no 0.104 0 0
1 80 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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