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 |
|
|
593771 |
2mvg   |
25266 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 10
_Stereo_assign_list.Total_e_low_states 0.977
_Stereo_assign_list.Total_e_high_states 9.751
_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 5 LEU QB 31 no 100.0 88.1 0.301 0.342 0.041 5 0 no 0.432 0 0
1 5 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 9 no 100.0 96.4 1.438 1.492 0.054 9 0 no 0.342 0 0
1 17 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 ASP QB 46 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.350 0 0
1 20 LEU QB 32 no 10.0 63.9 0.003 0.004 0.002 5 2 no 0.091 0 0
1 20 LEU QD 8 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.135 0 0
1 21 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 22 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QD 45 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.274 0 0
1 25 LEU QB 44 no 90.0 100.0 0.657 0.657 0.000 4 0 no 0.017 0 0
1 25 LEU QD 43 no 100.0 0.0 0.000 0.097 0.097 4 0 no 0.449 0 0
1 36 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 11 no 90.0 88.7 0.442 0.499 0.057 8 0 no 0.328 0 0
1 49 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 42 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.160 0 0
1 55 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QD 24 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.347 0 0
1 58 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 2 no 0.0 0.0 0.000 0.015 0.015 16 4 no 0.295 0 0
1 63 GLN QB 23 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.139 0 0
1 63 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 63 GLN QG 41 no 100.0 0.0 0.000 0.064 0.064 4 0 no 0.595 0 1
1 66 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 67 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 80 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 LEU QD 3 no 100.0 0.0 0.000 0.097 0.097 14 4 no 0.410 0 0
1 84 GLU QB 22 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.177 0 0
1 87 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 SER QB 50 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.105 0 0
1 90 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 39 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.168 0 0
1 92 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 PHE QB 37 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.187 0 0
1 96 ASP QB 21 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.302 0 0
1 97 LEU QD 5 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.188 0 0
1 98 MET QB 20 no 60.0 55.9 0.050 0.090 0.040 6 0 no 0.490 0 0
1 99 LEU QB 26 no 100.0 100.0 0.085 0.085 0.000 6 2 no 0.431 0 0
1 99 LEU QD 7 no 80.0 92.0 0.111 0.121 0.010 10 2 no 0.312 0 0
1 101 VAL QG 19 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.154 0 0
1 102 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 105 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 107 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 VAL QG 1 no 100.0 98.5 4.868 4.942 0.074 19 0 no 0.423 0 0
1 109 GLY QA 78 no 90.0 99.6 0.568 0.570 0.002 1 0 no 0.143 0 0
1 112 GLY QA 61 no 0.0 0.0 0.000 0.115 0.115 2 0 no 0.617 0 1
1 113 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QD 4 no 0.0 0.0 0.000 0.032 0.032 12 4 no 0.377 0 0
1 114 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 VAL QG 15 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.219 0 0
1 118 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 SER QB 58 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.358 0 0
1 124 ASN QB 57 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.216 0 0
1 125 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 ASN QB 49 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.105 0 0
1 130 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LEU QD 30 no 40.0 85.7 0.249 0.291 0.042 5 0 no 0.451 0 0
1 133 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LEU QD 14 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0
1 138 GLN QG 53 no 100.0 0.0 0.000 0.039 0.039 2 0 no 0.568 0 1
1 140 GLU QG 34 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.278 0 0
1 141 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 GLN QE 48 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.111 0 0
1 145 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 146 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 150 GLN QG 27 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.123 0 0
stop_
save_
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