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 |
|
|
616211 |
2nbp   |
25987 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_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 0.178
_Stereo_assign_list.Total_e_high_states 369.487
_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 1 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PRO QB 89 no 100.0 100.0 2.612 2.613 0.000 4 0 no 0.082 0 0
1 2 PRO QG 88 no 100.0 100.0 3.231 3.231 0.000 4 0 no 0.044 0 0
1 6 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 9 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QD 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0
1 13 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 VAL QG 66 no 100.0 100.0 3.322 3.322 0.000 7 0 no 0.000 0 0
1 15 LYS QB 33 no 100.0 100.0 2.602 2.602 0.000 13 0 no 0.028 0 0
1 16 VAL QG 34 no 100.0 100.0 11.250 11.250 0.000 13 1 no 0.024 0 0
1 17 LEU QB 9 no 100.0 100.0 3.348 3.348 0.000 19 4 no 0.028 0 0
1 17 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.027 0 0
1 18 ASP QB 13 no 100.0 99.8 1.049 1.051 0.002 18 2 no 0.053 0 0
1 20 VAL QG 5 no 100.0 100.0 30.118 30.120 0.001 24 5 no 0.048 0 0
1 21 ARG QB 18 no 100.0 99.9 1.896 1.897 0.002 17 3 no 0.048 0 0
1 21 ARG QG 17 no 100.0 100.0 2.983 2.984 0.001 17 2 no 0.053 0 0
1 22 GLY QA 61 no 100.0 100.0 1.101 1.101 0.000 8 0 no 0.000 0 0
1 23 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QB 37 no 100.0 100.0 1.374 1.374 0.000 13 4 no 0.030 0 0
1 24 PRO QD 45 no 100.0 100.0 1.601 1.601 0.000 11 2 no 0.000 0 0
1 24 PRO QG 51 no 100.0 99.7 1.581 1.586 0.005 10 3 no 0.076 0 0
1 26 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 ASN QB 7 no 100.0 100.0 9.260 9.262 0.002 20 6 no 0.044 0 0
1 27 ASN QD 14 no 100.0 98.7 9.033 9.151 0.119 18 4 no 0.316 0 0
1 28 VAL QG 3 no 100.0 100.0 18.166 18.167 0.001 31 6 no 0.029 0 0
1 30 VAL QG 29 no 100.0 100.0 25.228 25.228 0.000 14 2 no 0.004 0 0
1 31 HIS QB 15 no 100.0 99.7 2.467 2.475 0.008 18 7 no 0.098 0 0
1 32 VAL QG 2 no 100.0 100.0 51.312 51.313 0.000 33 8 no 0.022 0 0
1 33 PHE QB 24 no 100.0 100.0 1.248 1.248 0.000 16 7 no 0.036 0 0
1 34 ARG QB 49 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.091 0 0
1 34 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.046 0 0
1 35 LYS QB 16 no 100.0 100.0 3.005 3.005 0.001 17 0 no 0.030 0 0
1 38 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 TRP QB 22 no 100.0 99.9 3.205 3.208 0.004 16 3 no 0.112 0 0
1 42 GLU QB 44 no 100.0 100.0 4.927 4.928 0.001 11 2 no 0.039 0 0
1 43 PRO QB 43 no 100.0 100.0 2.351 2.351 0.000 11 0 no 0.069 0 0
1 43 PRO QD 36 no 100.0 99.9 0.996 0.997 0.001 13 2 no 0.031 0 0
1 43 PRO QG 70 no 100.0 99.9 0.672 0.673 0.001 6 0 no 0.054 0 0
1 44 PHE QB 21 no 100.0 100.0 3.502 3.502 0.000 16 3 no 0.007 0 0
1 46 SER QB 19 no 100.0 100.0 2.274 2.274 0.000 17 4 no 0.000 0 0
1 47 GLY QA 11 no 100.0 100.0 2.709 2.709 0.000 19 8 no 0.027 0 0
1 48 LYS QD 41 no 100.0 100.0 3.466 3.466 0.000 12 4 no 0.015 0 0
1 48 LYS QG 8 no 100.0 100.0 3.503 3.505 0.002 19 4 no 0.055 0 0
1 50 SER QB 85 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.106 0 0
1 52 SER QB 55 no 100.0 100.0 1.184 1.184 0.000 9 0 no 0.020 0 0
1 53 GLY QA 38 no 100.0 99.9 1.003 1.004 0.001 13 5 no 0.050 0 0
1 55 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.011 0 0
1 58 LEU QB 31 no 100.0 100.0 4.177 4.177 0.000 14 3 no 0.006 0 0
1 58 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.058 0 0
1 62 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 63 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 VAL QG 12 no 100.0 100.0 7.280 7.280 0.000 18 2 no 0.002 0 0
1 66 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 40 no 100.0 100.0 0.457 0.457 0.000 12 2 no 0.000 0 0
1 68 ILE QG 50 no 100.0 100.0 0.578 0.578 0.000 10 2 no 0.004 0 0
1 69 TYR QB 74 no 100.0 100.0 0.667 0.667 0.000 6 1 no 0.003 0 0
1 70 LYS QB 10 no 100.0 100.0 3.078 3.078 0.001 19 8 no 0.053 0 0
1 70 LYS QD 46 no 100.0 100.0 3.608 3.609 0.000 11 3 no 0.066 0 0
1 70 LYS QE 53 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.173 0 0
1 71 VAL QG 4 no 100.0 100.0 21.706 21.707 0.001 24 2 no 0.039 0 0
1 72 GLU QB 27 no 100.0 100.0 2.087 2.087 0.000 15 5 no 0.012 0 0
1 72 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.048 0 0
1 73 ILE QG 65 no 100.0 100.0 3.559 3.559 0.000 7 0 no 0.009 0 0
1 74 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 76 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 TYR QB 30 no 100.0 100.0 1.436 1.437 0.001 14 3 no 0.052 0 0
1 79 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 80 LYS QB 42 no 100.0 100.0 5.678 5.678 0.000 11 0 no 0.038 0 0
1 80 LYS QG 47 no 100.0 100.0 4.349 4.349 0.000 10 0 no 0.000 0 0
1 82 LEU QB 58 no 100.0 100.0 3.016 3.016 0.000 9 3 no 0.024 0 0
1 82 LEU QD 28 no 100.0 0.0 0.000 0.006 0.006 14 2 no 0.109 0 0
1 83 GLY QA 57 no 100.0 100.0 0.637 0.637 0.000 9 1 no 0.000 0 0
1 84 ILE QG 39 no 100.0 100.0 7.440 7.443 0.003 12 2 no 0.079 0 0
1 85 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 90 HIS QB 26 no 100.0 100.0 1.436 1.436 0.000 15 0 no 0.004 0 0
1 92 GLU QB 56 no 100.0 100.0 2.389 2.389 0.000 9 1 no 0.019 0 0
1 92 GLU QG 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 93 VAL QG 25 no 100.0 100.0 11.424 11.424 0.000 15 0 no 0.011 0 0
1 94 VAL QG 6 no 100.0 100.0 13.653 13.653 0.000 22 2 no 0.017 0 0
1 101 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 105 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ILE QG 68 no 100.0 100.0 2.869 2.869 0.000 6 0 no 0.021 0 0
1 110 MET QB 35 no 100.0 100.0 1.675 1.675 0.000 13 2 no 0.027 0 0
1 110 MET QG 23 no 100.0 100.0 2.664 2.665 0.001 16 4 no 0.030 0 0
1 111 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 111 LEU QD 1 no 100.0 100.0 36.270 36.273 0.003 34 5 no 0.058 0 0
1 112 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.035 0 0
1 113 PRO QB 95 no 100.0 100.0 0.617 0.617 0.000 2 0 no 0.011 0 0
1 113 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 MET QB 67 no 100.0 100.0 1.056 1.056 0.000 6 0 no 0.001 0 0
1 121 VAL QG 32 no 100.0 100.0 0.983 0.983 0.000 13 0 no 0.004 0 0
1 122 VAL QG 79 no 100.0 100.0 5.637 5.637 0.000 5 0 no 0.016 0 0
1 124 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.042 0 0
1 125 PRO QB 78 no 100.0 100.0 1.305 1.305 0.000 5 0 no 0.001 0 0
1 125 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 126 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
stop_
save_
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