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 |
|
|
634521 |
6gvt   |
34290 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gvt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 138.761
_Stereo_assign_list.Total_e_high_states 848.935
_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 3 DG Q2 35 no 100.0 19.3 8.262 42.764 34.503 8 0 yes 4.580 40 40
1 5 DG Q2 25 yes 100.0 17.0 15.170 89.225 74.055 10 4 yes 4.323 100 101
2 6 GLU QB 44 no 100.0 100.0 2.998 2.998 0.001 6 0 no 0.057 0 0
2 7 GLU QG 76 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.190 0 0
2 8 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 ARG QG 39 no 100.0 99.9 3.254 3.259 0.005 7 0 no 0.120 0 0
2 12 LEU QB 34 no 100.0 99.7 4.783 4.798 0.015 8 0 no 0.150 0 0
2 12 LEU QD 82 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.028 0 0
2 13 VAL QG 7 no 100.0 100.0 6.596 6.597 0.001 13 1 no 0.051 0 0
2 14 LYS QG 11 no 100.0 99.8 6.892 6.908 0.016 12 0 no 0.141 0 0
2 15 ARG QD 52 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.233 0 0
2 20 PRO QB 51 no 100.0 100.0 2.414 2.414 0.000 4 0 no 0.031 0 0
2 20 PRO QD 37 no 100.0 100.0 3.995 3.995 0.000 8 1 no 0.033 0 0
2 20 PRO QG 24 no 100.0 100.0 7.975 7.976 0.001 10 2 no 0.052 0 0
2 23 LYS QB 23 no 100.0 100.0 2.954 2.954 0.001 10 2 no 0.052 0 0
2 23 LYS QG 8 no 100.0 99.9 4.589 4.595 0.006 13 3 no 0.136 0 0
2 24 ILE QG 56 no 100.0 100.0 0.971 0.971 0.000 3 0 no 0.046 0 0
2 25 LYS QB 43 no 100.0 99.4 2.247 2.260 0.012 6 0 no 0.115 0 0
2 25 LYS QD 21 no 100.0 99.6 2.676 2.686 0.010 10 0 no 0.157 0 0
2 25 LYS QG 33 no 100.0 100.0 0.518 0.518 0.000 8 0 no 0.003 0 0
2 27 GLU QG 6 no 100.0 100.0 1.200 1.200 0.000 14 0 no 0.047 0 0
2 31 LYS QB 29 no 100.0 99.9 3.342 3.346 0.005 9 0 no 0.121 0 0
2 31 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 ASN QD 73 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.242 0 0
2 45 LYS QE 79 no 70.0 96.4 0.515 0.534 0.019 1 0 no 0.259 0 0
2 45 LYS QG 19 no 100.0 99.9 4.137 4.142 0.006 11 0 no 0.150 0 0
2 47 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 TYR QD 28 no 100.0 99.6 2.375 2.384 0.009 9 0 no 0.301 0 0
2 50 VAL QG 10 no 100.0 100.0 9.353 9.357 0.004 12 0 no 0.156 0 0
2 51 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
2 51 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
2 54 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 ARG QB 32 no 100.0 100.0 2.410 2.410 0.000 8 0 no 0.042 0 0
2 56 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
2 57 GLY QA 18 no 100.0 99.8 2.291 2.296 0.005 11 0 no 0.200 0 0
2 58 ASP QB 16 no 100.0 5.3 1.675 31.446 29.771 12 5 yes 4.801 40 40
2 60 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 62 ILE QG 27 no 100.0 100.0 2.136 2.136 0.000 9 0 no 0.000 0 0
2 63 LEU QB 45 no 100.0 99.9 2.282 2.283 0.001 5 0 no 0.093 0 0
2 63 LEU QD 46 no 90.0 100.0 0.193 0.193 0.000 5 2 no 0.000 0 0
2 64 TYR QD 5 no 100.0 100.0 51.818 51.823 0.004 15 2 no 0.080 0 0
2 64 TYR QE 9 no 100.0 100.0 62.544 62.549 0.005 12 0 no 0.108 0 0
2 65 LEU QB 36 no 100.0 99.9 1.976 1.977 0.001 8 1 no 0.070 0 0
2 65 LEU QD 41 no 100.0 99.9 6.570 6.574 0.004 7 1 no 0.094 0 0
2 66 MET QB 17 no 100.0 100.0 7.911 7.912 0.001 11 0 no 0.113 0 0
2 67 LYS QB 38 no 100.0 100.0 1.728 1.728 0.001 7 0 no 0.068 0 0
2 67 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 67 LYS QG 40 no 80.0 99.5 2.259 2.270 0.012 7 1 no 0.225 0 0
2 68 HIS QB 26 no 100.0 100.0 1.623 1.623 0.000 9 0 no 0.000 0 0
2 72 ASP QB 13 no 100.0 100.0 1.484 1.484 0.000 12 1 no 0.056 0 0
2 73 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 74 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 75 LYS QG 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.165 0 0
2 76 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 77 LEU QD 22 no 100.0 100.0 6.593 6.594 0.000 10 1 no 0.052 0 0
2 78 GLU QB 63 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.342 0 0
2 79 LEU QB 48 no 100.0 99.9 1.087 1.088 0.001 4 0 no 0.055 0 0
2 79 LEU QD 78 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.089 0 0
2 80 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 82 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
2 85 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
2 87 LYS QB 31 no 100.0 99.6 6.445 6.468 0.023 8 0 no 0.245 0 0
2 89 ASN QD 59 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.174 0 0
2 95 GLN QE 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0
2 97 TYR QD 2 no 100.0 99.9 74.590 74.653 0.064 20 2 no 0.275 0 0
2 97 TYR QE 14 no 100.0 100.0 48.742 48.751 0.009 12 2 no 0.123 0 0
2 98 PHE QB 30 no 100.0 99.7 2.065 2.071 0.006 9 3 no 0.123 0 0
2 98 PHE QD 1 no 100.0 100.0 100.996 101.038 0.043 21 3 no 0.210 0 0
2 98 PHE QE 3 no 100.0 100.0 86.408 86.418 0.010 19 0 no 0.125 0 0
2 100 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 102 LEU QD 81 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.028 0 0
2 106 TRP QB 12 no 100.0 99.7 2.565 2.574 0.009 12 1 no 0.116 0 0
2 108 VAL QG 54 no 100.0 95.8 1.073 1.120 0.047 4 1 no 0.319 0 0
2 109 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 110 LYS QG 20 no 100.0 100.0 2.800 2.800 0.001 11 1 no 0.062 0 0
2 112 TYR QD 4 no 100.0 100.0 89.953 89.968 0.015 16 0 no 0.128 0 0
2 112 TYR QE 15 no 100.0 100.0 40.739 40.755 0.016 12 3 no 0.141 0 0
2 113 LEU QD 77 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.060 0 0
2 114 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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