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 |
|
|
457191 |
2kha   |
16231 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kha
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.239
_Stereo_assign_list.Total_e_high_states 52.688
_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 12 TYR QB 60 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.169 0 0
1 14 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.044 0 0
1 15 PRO QB 59 no 55.0 99.2 0.075 0.076 0.001 4 0 no 0.045 0 0
1 16 SER QB 84 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 18 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 19 LEU QB 20 no 100.0 100.0 0.000 0.000 0.000 11 6 no 0.016 0 0
1 19 LEU QD 1 no 100.0 100.0 4.182 4.182 0.000 45 13 no 0.014 0 0
1 23 TYR QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 24 PRO QD 65 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.042 0 0
1 25 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 7 no 100.0 100.0 0.009 0.009 0.000 20 0 no 0.104 0 0
1 27 LEU QB 48 no 5.0 100.0 0.020 0.020 0.000 5 2 no 0.008 0 0
1 27 LEU QD 3 no 100.0 100.0 3.649 3.649 0.000 37 10 no 0.032 0 0
1 29 VAL QG 2 no 100.0 100.0 0.821 0.821 0.000 41 15 no 0.013 0 0
1 30 SER QB 42 no 100.0 99.9 0.162 0.163 0.000 6 0 no 0.033 0 0
1 31 ILE QG 45 no 15.0 89.1 0.005 0.006 0.001 6 2 no 0.044 0 0
1 33 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 79 no 100.0 100.0 0.015 0.015 0.000 2 0 no 0.144 0 0
1 36 PHE QB 28 no 100.0 99.5 1.681 1.690 0.009 9 0 no 0.114 0 0
1 38 LEU QB 16 no 100.0 0.2 0.000 0.012 0.012 13 0 no 0.125 0 0
1 38 LEU QD 9 no 100.0 99.9 1.821 1.823 0.002 18 3 no 0.041 0 0
1 39 PHE QB 29 no 95.0 93.1 0.008 0.008 0.001 9 2 no 0.113 0 0
1 41 PHE QB 23 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.019 0 0
1 42 HIS QB 27 no 100.0 90.8 0.273 0.300 0.028 9 0 no 0.235 0 0
1 43 GLY QA 10 no 100.0 66.3 0.000 0.000 0.000 17 4 no 0.015 0 0
1 45 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 45 LEU QD 17 no 100.0 100.0 3.991 3.991 0.000 13 2 no 0.029 0 0
1 47 GLU QG 78 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.036 0 0
1 48 GLU QG 22 no 5.0 50.1 0.009 0.018 0.009 10 0 no 0.146 0 0
1 49 MET QG 32 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0
1 50 ASP QB 64 no 15.0 90.4 0.091 0.101 0.010 3 0 no 0.197 0 0
1 51 GLY QA 63 no 100.0 79.8 0.026 0.032 0.007 3 0 no 0.210 0 0
1 52 LEU QB 47 no 85.0 87.7 0.166 0.190 0.023 5 0 no 0.205 0 0
1 52 LEU QD 13 no 100.0 100.0 8.933 8.935 0.002 15 6 no 0.062 0 0
1 55 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QB 57 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.104 0 0
1 60 ASP QB 35 no 85.0 98.2 0.297 0.302 0.005 7 2 no 0.110 0 0
1 64 PRO QB 40 no 100.0 99.5 0.312 0.313 0.002 6 0 no 0.058 0 0
1 64 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 TRP QB 14 no 100.0 99.9 0.024 0.024 0.000 14 3 no 0.140 0 0
1 71 PHE QB 12 no 100.0 100.0 0.548 0.548 0.000 15 4 no 0.060 0 0
1 72 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 78 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 6 no 90.0 100.0 2.672 2.672 0.000 21 8 no 0.016 0 0
1 80 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.100 0 0
1 81 GLY QA 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0
1 82 ASP QB 24 no 25.0 96.8 0.005 0.005 0.000 10 4 no 0.037 0 0
1 83 LYS QB 46 no 100.0 100.0 1.842 1.842 0.000 5 0 no 0.027 0 0
1 84 ILE QG 62 no 30.0 95.7 0.008 0.008 0.000 3 0 no 0.081 0 0
1 85 TYR QB 18 no 100.0 100.0 2.029 2.029 0.000 13 4 no 0.018 0 0
1 86 PHE QB 15 no 100.0 89.7 0.151 0.168 0.017 14 6 no 0.160 0 0
1 87 TRP QB 34 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.019 0 0
1 89 TYR QB 21 no 100.0 98.9 0.517 0.523 0.006 10 0 no 0.113 0 0
1 90 VAL QG 4 no 70.0 99.1 0.190 0.191 0.002 35 9 no 0.102 0 0
1 91 ILE QG 30 no 100.0 98.4 0.605 0.615 0.010 9 3 no 0.089 0 0
1 92 LYS QB 66 no 5.0 98.6 0.017 0.018 0.000 3 2 no 0.027 0 0
1 92 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASP QB 44 no 100.0 100.0 0.265 0.265 0.000 6 2 no 0.005 0 0
1 94 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 LEU QD 43 no 100.0 99.9 1.996 1.999 0.003 6 2 no 0.062 0 0
1 96 GLY QA 33 no 100.0 100.0 0.023 0.023 0.000 7 2 no 0.183 0 0
1 97 TYR QB 25 no 100.0 99.9 0.687 0.688 0.001 10 6 no 0.100 0 0
1 98 ARG QB 37 no 100.0 99.7 5.999 6.019 0.020 6 0 no 0.151 0 0
1 98 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 100 ASP QB 51 no 100.0 99.8 1.006 1.008 0.002 4 0 no 0.056 0 0
1 101 ASN QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.052 0 0
1 102 GLY QA 26 no 100.0 100.0 0.003 0.003 0.000 9 0 no 0.082 0 0
1 104 TRP QB 11 no 10.0 73.3 0.001 0.002 0.000 15 4 no 0.026 0 0
1 106 VAL QG 5 no 100.0 99.9 1.332 1.333 0.001 25 4 no 0.055 0 0
1 109 PHE QB 71 no 100.0 100.0 1.519 1.519 0.000 2 0 no 0.024 0 0
1 110 VAL QG 8 no 100.0 100.0 4.465 4.465 0.001 18 0 no 0.055 0 0
1 111 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 111 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 114 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 PRO QD 36 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.116 0 0
1 118 ASP QB 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 123 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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