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 |
|
|
550860 |
2lt5   |
17973 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lt5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_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 0.528
_Stereo_assign_list.Total_e_high_states 199.962
_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 2 PRO QB 108 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 2 PRO QD 48 no 100.0 98.7 1.356 1.373 0.017 8 0 no 0.166 0 0
1 3 CYS QB 57 no 100.0 98.7 0.491 0.497 0.007 7 0 no 0.130 0 0
1 4 LYS QB 47 no 100.0 99.9 1.005 1.006 0.001 8 0 no 0.050 0 0
1 4 LYS QG 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 5 TYR QB 73 no 100.0 100.0 2.247 2.247 0.000 5 0 no 0.000 0 0
1 7 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 7 LEU QD 66 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 8 LYS QB 51 no 100.0 100.0 1.387 1.387 0.000 8 2 no 0.010 0 0
1 9 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QB 33 no 100.0 99.3 2.782 2.802 0.020 11 1 no 0.201 0 0
1 12 ASN QD 5 no 100.0 99.6 1.856 1.863 0.007 20 3 no 0.130 0 0
1 13 LYS QB 29 no 100.0 99.6 0.677 0.680 0.003 11 0 no 0.088 0 0
1 14 PHE QB 19 no 100.0 100.0 1.970 1.970 0.000 13 1 no 0.000 0 0
1 15 CYS QB 6 no 100.0 100.0 4.913 4.914 0.001 20 4 no 0.051 0 0
1 16 VAL QG 3 no 100.0 100.0 14.130 14.137 0.007 22 3 no 0.074 0 0
1 18 CYS QB 46 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.101 0 0
1 19 GLU QB 44 no 100.0 99.1 0.177 0.178 0.002 9 2 no 0.056 0 0
1 19 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QD 24 no 100.0 99.8 2.596 2.601 0.005 12 1 no 0.139 0 0
1 21 GLN QB 59 no 100.0 99.8 2.854 2.859 0.005 7 2 no 0.061 0 0
1 21 GLN QE 7 no 100.0 99.0 1.398 1.412 0.014 20 8 no 0.094 0 0
1 21 GLN QG 26 no 100.0 99.5 1.432 1.439 0.007 12 2 no 0.094 0 0
1 23 PRO QB 37 no 100.0 99.6 5.085 5.104 0.019 10 2 no 0.151 0 0
1 23 PRO QD 12 no 100.0 99.8 5.799 5.812 0.013 15 5 no 0.118 0 0
1 23 PRO QG 69 no 100.0 97.6 0.328 0.336 0.008 6 1 no 0.093 0 0
1 24 VAL QG 2 no 100.0 99.9 15.866 15.875 0.010 23 4 no 0.108 0 0
1 25 HIS QB 35 no 100.0 98.5 1.797 1.824 0.027 10 1 no 0.309 0 0
1 27 VAL QG 32 no 100.0 99.8 1.882 1.886 0.004 11 1 no 0.082 0 0
1 29 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 31 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 CYS QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.038 0 0
1 34 SER QB 102 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.195 0 0
1 37 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 39 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 40 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 42 GLU QB 82 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.116 0 0
1 48 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 51 TRP QB 13 no 100.0 99.8 1.785 1.788 0.003 14 3 no 0.086 0 0
1 52 LEU QB 52 no 100.0 99.9 1.006 1.007 0.001 8 3 no 0.065 0 0
1 52 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.057 0 0
1 54 PHE QB 18 no 100.0 99.9 1.275 1.277 0.001 13 0 no 0.105 0 0
1 55 GLN QB 68 no 100.0 100.0 2.901 2.901 0.000 6 1 no 0.000 0 0
1 55 GLN QE 10 no 100.0 98.9 5.222 5.281 0.060 19 6 no 0.373 0 0
1 56 LYS QB 64 no 100.0 100.0 1.692 1.693 0.001 6 0 no 0.053 0 0
1 57 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 58 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ILE QG 41 no 100.0 100.0 1.596 1.596 0.000 9 0 no 0.000 0 0
1 61 ASN QB 54 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.117 0 0
1 61 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 63 ARG QB 58 no 100.0 99.5 1.269 1.275 0.007 7 1 no 0.131 0 0
1 63 ARG QG 36 no 100.0 100.0 4.209 4.210 0.001 10 2 no 0.045 0 0
1 64 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 23 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0
1 66 ASP QB 38 no 100.0 100.0 3.293 3.294 0.001 10 3 no 0.038 0 0
1 67 CYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QD 20 no 100.0 99.2 1.521 1.534 0.013 13 3 no 0.121 0 0
1 70 ILE QG 40 no 100.0 99.9 2.644 2.646 0.002 9 0 no 0.066 0 0
1 72 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 78 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.078 0 0
1 75 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 78 CYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QG 39 no 100.0 99.6 1.191 1.196 0.005 9 0 no 0.093 0 0
1 81 LYS QB 45 no 100.0 100.0 1.371 1.371 0.001 8 0 no 0.071 0 0
1 82 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASN QD 8 no 100.0 99.2 6.289 6.340 0.052 19 0 no 0.576 0 1
1 84 PHE QB 31 no 100.0 99.9 4.453 4.457 0.004 11 1 no 0.222 0 0
1 86 TYR QB 49 no 100.0 100.0 1.620 1.620 0.000 8 1 no 0.008 0 0
1 88 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 ARG QD 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 89 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 91 PRO QB 43 no 100.0 99.7 2.475 2.483 0.008 9 1 no 0.084 0 0
1 91 PRO QD 11 no 100.0 99.5 1.501 1.509 0.008 15 4 no 0.101 0 0
1 91 PRO QG 76 no 100.0 100.0 2.863 2.863 0.000 4 0 no 0.012 0 0
1 92 VAL QG 9 no 100.0 100.0 22.191 22.196 0.005 19 2 no 0.083 0 0
1 93 LYS QB 28 no 100.0 99.9 2.439 2.441 0.002 11 0 no 0.048 0 0
1 93 LYS QE 86 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.115 0 0
1 93 LYS QG 15 no 100.0 99.5 3.490 3.509 0.019 14 5 no 0.169 0 0
1 95 ILE QG 56 no 100.0 100.0 0.776 0.776 0.000 7 0 no 0.000 0 0
1 96 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 97 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ILE QG 72 no 100.0 100.0 0.174 0.174 0.000 5 0 no 0.000 0 0
1 100 ILE QG 21 no 100.0 100.0 1.073 1.073 0.000 13 4 no 0.000 0 0
1 103 LYS QB 62 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.090 0 0
1 104 ASN QB 27 no 100.0 95.0 0.450 0.474 0.024 12 4 no 0.173 0 0
1 104 ASN QD 4 no 100.0 99.6 4.977 4.997 0.020 21 11 no 0.138 0 0
1 105 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 106 LEU QB 42 no 100.0 99.9 3.342 3.344 0.002 9 1 no 0.069 0 0
1 106 LEU QD 1 no 100.0 99.9 18.504 18.517 0.013 24 2 no 0.117 0 0
1 110 GLU QB 55 no 100.0 99.9 4.487 4.490 0.003 7 0 no 0.078 0 0
1 110 GLU QG 67 no 100.0 99.9 3.434 3.437 0.003 6 1 no 0.065 0 0
1 111 PHE QB 17 no 100.0 100.0 0.655 0.655 0.000 13 0 no 0.020 0 0
1 112 TYR QB 30 no 100.0 100.0 0.370 0.370 0.000 11 1 no 0.006 0 0
1 113 LEU QB 34 no 100.0 100.0 4.485 4.485 0.000 10 1 no 0.037 0 0
1 113 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 114 SER QB 14 no 100.0 98.7 4.418 4.477 0.059 14 4 no 0.591 0 2
1 115 ASP QB 53 no 100.0 100.0 0.725 0.725 0.000 8 4 no 0.000 0 0
1 116 CYS QB 74 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.091 0 0
1 117 ASN QB 25 no 100.0 100.0 1.243 1.243 0.000 12 2 no 0.046 0 0
1 117 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.011 0 0
1 118 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
stop_
save_
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