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 |
|
|
578934 |
2ru5   |
11548 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ru5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.1
_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 1.152
_Stereo_assign_list.Total_e_high_states 98.182
_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 15 PRO QB 51 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.094 0 0
1 15 PRO QD 38 no 45.0 59.4 0.009 0.014 0.006 6 1 no 0.115 0 0
1 15 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.007 0 0
1 18 VAL QG 1 no 100.0 99.2 7.248 7.304 0.056 33 9 no 0.216 0 0
1 20 LEU QB 39 no 100.0 100.0 0.495 0.495 0.000 6 3 no 0.000 0 0
1 20 LEU QD 19 no 100.0 99.8 17.426 17.456 0.029 10 3 no 0.283 0 0
1 21 LEU QB 12 no 45.0 72.0 0.148 0.206 0.058 12 4 no 0.307 0 0
1 22 SER QB 47 no 95.0 99.5 0.133 0.133 0.001 5 2 no 0.110 0 0
1 23 SER QB 10 no 100.0 99.7 3.214 3.223 0.009 13 5 no 0.176 0 0
1 24 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.015 0 0
1 24 PRO QG 25 yes 100.0 98.7 0.174 0.176 0.002 8 3 no 0.051 0 0
1 25 ASN QB 6 no 60.0 91.0 3.873 4.257 0.384 15 4 no 0.427 0 0
1 26 GLU QB 54 no 100.0 100.0 1.049 1.049 0.000 4 1 no 0.032 0 0
1 26 GLU QG 29 no 100.0 100.0 0.917 0.917 0.000 7 1 no 0.031 0 0
1 27 GLN QG 63 no 30.0 55.9 0.000 0.000 0.000 2 0 no 0.031 0 0
1 28 ILE QG 16 no 100.0 99.0 0.044 0.045 0.000 11 3 no 0.033 0 0
1 29 LEU QB 11 no 100.0 100.0 1.987 1.987 0.000 12 2 no 0.066 0 0
1 30 GLN QB 50 no 85.0 99.5 0.093 0.093 0.000 4 0 no 0.094 0 0
1 30 GLN QG 5 no 40.0 71.0 0.111 0.156 0.045 15 4 no 0.228 0 0
1 33 LEU QB 15 no 100.0 99.8 2.342 2.346 0.005 11 3 no 0.116 0 0
1 33 LEU QD 17 no 100.0 99.8 7.916 7.931 0.014 11 5 no 0.192 0 0
1 34 TRP QB 26 no 100.0 99.7 3.341 3.350 0.009 7 0 no 0.111 0 0
1 36 LEU QB 32 no 35.0 98.2 0.134 0.137 0.002 7 2 no 0.121 0 0
1 36 LEU QD 53 no 100.0 95.4 0.035 0.037 0.002 4 1 no 0.184 0 0
1 38 ASN QB 49 no 25.0 52.7 0.004 0.008 0.004 4 0 no 0.122 0 0
1 47 LYS QB 46 no 95.0 99.7 1.759 1.765 0.006 5 2 no 0.125 0 0
1 47 LYS QD 55 no 100.0 99.4 0.911 0.917 0.006 4 2 no 0.125 0 0
1 48 GLN QG 45 no 80.0 81.6 0.277 0.340 0.062 5 1 no 0.467 0 0
1 50 VAL QG 4 yes 95.0 66.4 0.123 0.185 0.062 15 2 no 0.467 0 0
1 51 LYS QG 34 no 75.0 98.1 0.213 0.217 0.004 7 3 no 0.159 0 0
1 52 GLU QB 52 no 55.0 98.4 0.617 0.628 0.010 4 1 no 0.214 0 0
1 52 GLU QG 44 no 85.0 86.6 0.185 0.214 0.029 5 1 no 0.205 0 0
1 54 GLY QA 60 no 55.0 100.0 0.017 0.017 0.000 3 2 no 0.000 0 0
1 56 LEU QB 24 no 40.0 99.3 0.002 0.002 0.000 8 3 no 0.009 0 0
1 56 LEU QD 8 no 100.0 99.8 2.858 2.865 0.007 13 4 no 0.190 0 0
1 57 GLU QB 42 no 40.0 100.0 0.063 0.063 0.000 5 0 no 0.000 0 0
1 58 LYS QB 14 no 100.0 100.0 0.004 0.004 0.000 11 3 no 0.105 0 0
1 59 LEU QB 22 no 95.0 99.7 0.353 0.354 0.001 8 0 no 0.104 0 0
1 60 GLU QB 57 no 85.0 30.7 0.011 0.036 0.025 3 0 no 0.262 0 0
1 60 GLU QG 62 no 90.0 94.3 0.138 0.147 0.008 2 0 no 0.174 0 0
1 61 GLN QB 28 no 100.0 99.1 0.536 0.541 0.005 7 1 no 0.077 0 0
1 61 GLN QG 31 no 10.0 94.8 0.103 0.109 0.006 7 2 no 0.143 0 0
1 62 LEU QB 13 no 95.0 92.5 0.613 0.662 0.049 11 0 no 0.198 0 0
1 63 GLN QG 36 no 85.0 94.9 0.007 0.007 0.000 6 0 no 0.043 0 0
1 65 HIS QB 3 no 100.0 99.9 4.914 4.918 0.004 15 1 no 0.114 0 0
1 67 ASN QB 23 no 95.0 99.7 1.844 1.850 0.006 8 2 no 0.115 0 0
1 68 GLU QG 37 no 100.0 99.7 1.547 1.551 0.004 6 1 no 0.136 0 0
1 69 LYS QG 43 no 70.0 99.8 0.058 0.059 0.000 5 1 no 0.046 0 0
1 70 ILE QG 9 no 55.0 100.0 0.039 0.039 0.000 13 5 no 0.002 0 0
1 71 GLN QB 41 no 95.0 91.9 0.125 0.136 0.011 5 0 no 0.252 0 0
1 72 LYS QB 48 no 100.0 99.9 0.463 0.464 0.000 4 0 no 0.074 0 0
1 72 LYS QG 56 no 35.0 95.3 0.005 0.005 0.000 3 0 no 0.040 0 0
1 75 GLN QB 64 no 100.0 100.0 0.451 0.451 0.000 2 1 no 0.019 0 0
1 75 GLN QG 33 no 95.0 99.8 1.292 1.295 0.003 7 3 no 0.114 0 0
1 76 GLU QB 35 no 95.0 95.7 0.052 0.054 0.002 6 0 no 0.214 0 0
1 78 LEU QB 18 no 25.0 97.7 0.008 0.009 0.000 10 3 no 0.050 0 0
1 78 LEU QD 7 no 100.0 99.8 10.709 10.731 0.022 14 7 no 0.207 0 0
1 79 GLU QG 21 no 100.0 97.1 4.105 4.228 0.123 9 3 no 0.302 0 0
1 80 LYS QB 27 no 80.0 45.1 0.015 0.033 0.018 7 1 no 0.198 0 0
1 80 LYS QD 61 no 25.0 12.8 0.001 0.005 0.005 2 0 no 0.150 0 0
1 80 LYS QG 40 no 100.0 95.6 0.130 0.136 0.006 5 0 no 0.148 0 0
1 81 LEU QB 20 no 95.0 69.1 0.058 0.084 0.026 10 4 no 0.304 0 0
1 81 LEU QD 2 no 100.0 99.9 11.603 11.614 0.011 29 9 no 0.159 0 0
1 82 GLN QG 30 no 100.0 100.0 0.124 0.124 0.000 7 2 no 0.000 0 0
stop_
save_
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