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 |
|
|
419692 |
2edd   |
11097 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2edd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.032
_Stereo_assign_list.Total_e_high_states 290.223
_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 9 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 92 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.275 0 0
1 14 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 15 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 18 PRO QG 89 no 100.0 100.0 0.451 0.451 0.000 4 0 no 0.000 0 0
1 19 MET QB 15 no 100.0 99.9 0.564 0.565 0.000 19 4 no 0.061 0 0
1 20 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.013 0 0
1 20 LEU QD 13 no 100.0 100.0 9.443 9.443 0.000 20 11 no 0.030 0 0
1 21 PRO QB 21 no 100.0 100.0 3.284 3.284 0.000 18 5 no 0.030 0 0
1 21 PRO QD 30 no 100.0 99.9 2.842 2.844 0.002 15 6 no 0.126 0 0
1 22 PRO QB 27 no 100.0 100.0 1.216 1.216 0.000 17 6 no 0.011 0 0
1 22 PRO QD 11 no 100.0 100.0 2.490 2.491 0.001 21 6 no 0.065 0 0
1 22 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 24 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.052 0 0
1 26 GLN QB 63 no 100.0 100.0 0.807 0.807 0.000 7 0 no 0.014 0 0
1 26 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 30 LEU QD 7 no 100.0 100.0 6.878 6.878 0.000 25 4 no 0.002 0 0
1 32 HIS QB 24 no 100.0 100.0 3.654 3.654 0.000 17 3 no 0.021 0 0
1 33 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 VAL QG 1 no 100.0 100.0 56.695 56.696 0.001 59 6 no 0.066 0 0
1 36 ARG QB 26 no 100.0 100.0 0.810 0.810 0.000 17 4 no 0.036 0 0
1 36 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 VAL QG 3 no 100.0 100.0 39.975 39.976 0.000 50 14 no 0.046 0 0
1 38 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0
1 39 TRP QB 8 no 100.0 100.0 3.869 3.869 0.000 25 10 no 0.019 0 0
1 41 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 42 ASN QB 22 no 100.0 100.0 0.981 0.981 0.000 18 8 no 0.051 0 0
1 42 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.051 0 0
1 43 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QB 108 no 100.0 100.0 0.580 0.580 0.000 1 0 no 0.000 0 0
1 45 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 46 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 47 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QG 101 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.271 0 0
1 52 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 53 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LEU QB 20 no 100.0 100.0 5.988 5.989 0.000 18 4 no 0.021 0 0
1 55 LEU QD 19 no 95.0 0.0 0.000 0.001 0.001 18 4 no 0.057 0 0
1 56 TYR QB 10 no 100.0 100.0 2.552 2.552 0.000 21 5 no 0.037 0 0
1 58 VAL QG 4 no 100.0 100.0 32.499 32.499 0.000 44 13 no 0.015 0 0
1 59 ARG QB 36 no 100.0 100.0 2.759 2.760 0.001 12 3 no 0.053 0 0
1 59 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 59 ARG QG 33 no 100.0 100.0 2.716 2.717 0.001 13 0 no 0.131 0 0
1 60 TRP QB 48 no 100.0 99.9 2.119 2.120 0.002 9 0 no 0.088 0 0
1 61 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 61 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 61 ARG QG 84 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.148 0 0
1 63 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 67 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QB 40 no 100.0 100.0 5.593 5.593 0.001 11 3 no 0.053 0 0
1 71 LYS QB 18 no 100.0 99.9 2.017 2.019 0.001 18 4 no 0.140 0 0
1 71 LYS QD 47 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.011 0 0
1 71 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.091 0 0
1 72 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 73 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 73 GLU QG 35 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.121 0 0
1 78 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 78 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.012 0 0
1 79 SER QB 12 no 100.0 100.0 2.128 2.128 0.000 20 6 no 0.028 0 0
1 80 TYR QB 16 no 100.0 100.0 1.569 1.570 0.000 19 8 no 0.032 0 0
1 84 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 85 LEU QD 5 no 100.0 100.0 40.935 40.936 0.001 42 8 no 0.091 0 0
1 86 LYS QG 34 no 100.0 100.0 2.360 2.360 0.000 13 4 no 0.014 0 0
1 87 PRO QB 9 no 100.0 100.0 2.049 2.049 0.000 22 2 no 0.033 0 0
1 87 PRO QD 31 no 100.0 100.0 4.073 4.073 0.000 14 4 no 0.014 0 0
1 88 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0
1 88 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 90 MET QB 38 no 100.0 100.0 1.290 1.290 0.000 11 1 no 0.020 0 0
1 90 MET QG 14 no 100.0 100.0 0.195 0.195 0.000 19 2 no 0.022 0 0
1 91 TYR QB 51 no 100.0 100.0 0.947 0.947 0.000 8 0 no 0.012 0 0
1 92 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 92 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 93 PHE QB 32 no 100.0 100.0 1.147 1.147 0.000 14 6 no 0.017 0 0
1 94 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.018 0 0
1 95 VAL QG 2 no 100.0 100.0 28.720 28.720 0.000 57 25 no 0.037 0 0
1 96 MET QB 28 no 100.0 100.0 2.525 2.525 0.000 16 0 no 0.035 0 0
1 96 MET QG 23 no 100.0 100.0 0.948 0.948 0.000 17 2 no 0.019 0 0
1 97 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 99 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 99 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 100 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 102 ARG QG 41 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.051 0 0
1 103 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 104 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.054 0 0
1 106 TRP QB 29 no 100.0 100.0 1.059 1.059 0.000 15 3 no 0.019 0 0
1 107 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 108 MET QB 50 no 100.0 100.0 1.352 1.352 0.000 8 0 no 0.050 0 0
1 108 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 111 HIS QB 39 no 100.0 100.0 4.785 4.785 0.000 11 3 no 0.022 0 0
1 115 TYR QB 43 no 100.0 100.0 1.147 1.147 0.000 10 2 no 0.006 0 0
1 116 GLU QB 49 no 100.0 100.0 0.745 0.745 0.000 9 1 no 0.025 0 0
1 116 GLU QG 25 no 100.0 100.0 1.433 1.433 0.000 17 4 no 0.025 0 0
1 118 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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