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 |
|
|
550297 |
2lsn   |
17745 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 14.711
_Stereo_assign_list.Total_e_high_states 61.863
_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 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 GLN QG 105 yes 89.5 74.6 0.344 0.462 0.118 1 0 yes 1.198 1 2
1 6 TYR QB 41 no 26.3 35.9 0.330 0.918 0.588 7 1 yes 1.768 5 10
1 7 GLU QB 34 no 89.5 11.9 0.000 0.002 0.001 8 3 no 0.033 0 0
1 7 GLU QG 20 no 73.7 94.6 0.105 0.111 0.006 10 4 yes 1.289 1 1
1 8 GLY QA 25 no 100.0 100.0 0.097 0.097 0.000 9 1 no 0.630 0 2
1 9 VAL QG 6 no 78.9 73.3 1.805 2.462 0.657 16 3 yes 1.613 5 12
1 10 PHE QB 7 yes 94.7 82.0 1.205 1.470 0.265 16 4 no 0.861 0 9
1 11 TYR QB 73 no 10.5 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 14 GLY QA 13 yes 100.0 100.0 3.760 3.760 0.000 11 0 no 0.011 0 0
1 15 SER QB 40 no 36.8 31.0 0.017 0.056 0.039 7 1 no 0.733 0 2
1 17 ILE QG 17 no 100.0 98.4 0.047 0.047 0.001 10 0 no 0.031 0 0
1 19 SER QB 31 no 57.9 41.9 0.620 1.482 0.862 8 1 yes 1.670 5 17
1 22 PRO QB 67 no 42.1 98.8 0.606 0.613 0.007 5 3 no 0.000 0 0
1 22 PRO QD 79 no 47.4 42.2 0.480 1.137 0.657 4 2 yes 1.665 9 9
1 25 SER QB 104 yes 78.9 51.5 0.151 0.294 0.143 1 0 yes 1.020 1 3
1 26 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASN QB 39 no 84.2 100.0 0.071 0.071 0.000 7 1 no 0.000 0 0
1 29 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.009 0 0
1 30 MET QG 23 no 47.4 82.9 0.009 0.011 0.002 9 0 no 0.170 0 0
1 31 GLY QA 3 no 100.0 100.0 1.523 1.523 0.000 19 4 no 0.003 0 0
1 33 VAL QG 5 no 63.2 36.7 1.086 2.955 1.870 18 0 yes 1.888 8 27
1 34 HIS QB 18 no 100.0 0.0 0.000 0.006 0.006 10 2 no 0.261 0 0
1 37 TYR QB 61 no 100.0 100.0 0.546 0.546 0.000 5 0 no 0.000 0 0
1 38 LYS QB 66 no 84.2 13.6 0.000 0.000 0.000 5 2 no 0.028 0 0
1 38 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QG 54 no 100.0 99.9 0.146 0.146 0.000 6 2 no 0.028 0 0
1 39 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 39 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 TYR QB 51 no 57.9 100.0 0.036 0.036 0.000 6 0 no 0.000 0 0
1 43 VAL QG 103 no 78.9 45.0 0.009 0.020 0.011 1 0 no 0.295 0 0
1 44 LEU QB 57 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.000 0 0
1 44 LEU QD 2 no 63.2 73.1 2.146 2.935 0.789 22 4 yes 1.721 5 14
1 45 ASN QB 27 no 21.1 90.2 0.060 0.066 0.006 9 2 no 0.261 0 0
1 49 ILE QG 12 no 68.4 96.1 0.255 0.265 0.010 11 0 no 0.190 0 0
1 50 PRO QB 72 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 51 LEU QD 37 no 73.7 97.2 4.380 4.508 0.128 7 0 no 0.924 0 4
1 53 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 HIS QB 81 no 94.7 92.4 2.491 2.695 0.204 3 0 yes 1.653 2 2
1 57 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 64 VAL QG 42 yes 100.0 100.0 4.963 4.963 0.000 7 2 no 0.015 0 0
1 65 GLU QB 30 no 26.3 25.9 0.204 0.789 0.585 8 0 yes 0.989 0 14
1 66 PHE QB 22 no 52.6 83.3 0.316 0.380 0.064 9 0 no 0.572 0 1
1 68 CYS QB 10 no 100.0 100.0 0.687 0.687 0.000 12 0 no 0.000 0 0
1 69 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LYS QE 9 no 26.3 99.3 0.001 0.001 0.000 12 0 no 0.007 0 0
1 75 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 VAL QG 8 no 47.4 32.2 0.783 2.432 1.649 13 1 yes 1.627 9 50
1 79 LEU QB 11 no 100.0 100.0 1.490 1.490 0.000 12 3 no 0.014 0 0
1 79 LEU QD 33 no 36.8 30.6 0.171 0.558 0.387 8 3 no 0.925 0 8
1 80 VAL QG 43 no 100.0 100.0 0.068 0.068 0.000 7 4 yes 1.138 1 1
1 83 ASP QB 71 no 36.8 23.2 0.107 0.462 0.355 4 0 yes 1.414 2 8
1 84 SER QB 21 no 47.4 95.0 0.137 0.144 0.007 9 0 no 0.350 0 0
1 86 TYR QB 36 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.031 0 0
1 87 VAL QG 14 no 52.6 51.2 1.572 3.072 1.500 11 3 yes 2.271 12 30
1 90 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 GLU QG 80 no 73.7 43.3 0.124 0.286 0.162 3 0 yes 1.091 1 7
1 95 LEU QB 38 no 100.0 99.8 0.106 0.106 0.000 7 1 no 0.030 0 0
1 95 LEU QD 4 no 57.9 9.8 0.070 0.718 0.648 19 5 yes 2.054 6 8
1 96 PRO QB 60 no 100.0 100.0 0.027 0.027 0.000 5 0 no 0.000 0 0
1 96 PRO QD 24 no 100.0 100.0 0.033 0.033 0.000 9 1 no 0.004 0 0
1 98 TRP QB 59 yes 100.0 100.0 0.675 0.675 0.000 5 0 no 0.000 0 0
1 99 LYS QD 98 no 5.3 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 99 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 103 PHE QB 19 no 94.7 58.1 0.183 0.316 0.132 10 4 no 0.000 0 0
1 104 VAL QG 50 no 78.9 69.0 0.634 0.920 0.285 6 0 no 0.979 0 8
1 105 ASN QB 76 no 94.7 81.8 1.310 1.602 0.291 4 1 no 0.175 0 0
1 110 PRO QB 63 no 15.8 100.0 0.117 0.117 0.000 5 1 no 0.000 0 0
1 110 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 111 LEU QB 16 no 21.1 33.7 0.082 0.243 0.161 11 8 yes 1.011 1 4
1 111 LEU QD 1 yes 78.9 82.1 5.473 6.663 1.190 25 5 yes 1.461 10 20
1 112 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 HIS QB 48 no 31.6 100.0 0.169 0.169 0.000 6 0 no 0.000 0 0
1 117 TRP QB 15 no 100.0 100.0 2.428 2.428 0.000 11 4 no 0.010 0 0
1 118 LYS QB 96 no 57.9 29.2 0.000 0.001 0.000 1 0 no 0.034 0 0
1 118 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLU QB 32 no 100.0 84.4 0.056 0.066 0.010 8 3 no 0.434 0 0
1 122 GLU QG 75 no 89.5 35.0 0.005 0.015 0.010 4 1 no 0.434 0 0
1 123 CYS QB 26 yes 84.2 97.0 1.671 1.722 0.052 9 2 no 0.636 0 2
1 124 LEU QB 47 no 78.9 38.4 0.000 0.001 0.001 6 0 no 0.035 0 0
1 124 LEU QD 84 no 57.9 36.6 0.259 0.709 0.449 3 1 no 0.632 0 1
1 127 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 128 PRO QB 56 no 100.0 100.0 0.002 0.002 0.000 6 3 no 0.000 0 0
1 128 PRO QD 28 no 100.0 100.0 0.002 0.002 0.000 9 3 no 0.079 0 0
1 129 ASP QB 46 yes 94.7 88.0 0.422 0.480 0.057 6 0 yes 1.044 1 1
1 130 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 133 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 134 HIS QB 45 no 84.2 88.1 0.001 0.001 0.000 6 0 no 0.034 0 0
1 142 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 145 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 148 GLU QB 74 no 63.2 50.6 0.000 0.001 0.000 4 1 no 0.035 0 0
1 148 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 149 GLY QA 44 no 5.3 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 156 LEU QB 29 no 5.3 100.0 0.002 0.002 0.000 9 4 no 0.000 0 0
1 159 GLN QB 77 no 57.9 7.9 0.028 0.353 0.325 4 2 no 0.920 0 8
1 159 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 160 GLY QA 69 yes 100.0 100.0 0.417 0.417 0.000 4 0 no 0.000 0 0
1 161 SER QB 55 no 21.1 78.2 0.026 0.033 0.007 6 3 no 0.319 0 0
1 162 TYR QB 68 no 52.6 11.7 0.000 0.001 0.000 4 0 no 0.034 0 0
1 164 VAL QG 91 no 21.1 0.0 0.000 0.010 0.010 1 0 no 0.364 0 0
1 165 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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