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 |
|
|
424861 |
2g7j   |
7063 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g7j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.121
_Stereo_assign_list.Total_e_high_states 116.348
_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 TYR QB 20 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.118 0 0
1 3 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.017 0 0
1 3 LEU QD 2 no 100.0 100.0 8.766 8.767 0.001 45 19 no 0.051 0 0
1 4 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 4 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 6 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.045 0 0
1 7 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 VAL QG 7 no 100.0 100.0 11.235 11.235 0.000 37 19 no 0.022 0 0
1 10 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 10 ARG QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 5 no 100.0 100.0 9.912 9.912 0.001 37 15 no 0.050 0 0
1 12 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 12 LEU QD 1 no 100.0 100.0 4.252 4.252 0.000 47 29 no 0.026 0 0
1 13 GLU QB 123 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.077 0 0
1 13 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 14 LYS QB 19 no 100.0 0.0 0.000 0.006 0.006 14 4 no 0.139 0 0
1 14 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 104 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.062 0 0
1 17 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 19 VAL QG 14 no 100.0 100.0 4.157 4.158 0.001 23 0 no 0.060 0 0
1 21 VAL QG 15 no 100.0 99.9 6.988 6.996 0.008 17 2 no 0.127 0 0
1 24 ASN QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.004 0 0
1 25 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 25 LYS QE 103 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.071 0 0
1 25 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 TYR QB 34 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.053 0 0
1 28 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.040 0 0
1 29 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 30 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 30 ARG QD 53 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.222 0 0
1 30 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.060 0 0
1 31 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 31 ARG QD 39 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.062 0 0
1 31 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 34 ASN QD 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.071 0 0
1 36 VAL QG 9 no 100.0 100.0 5.032 5.032 0.000 36 12 no 0.036 0 0
1 37 TYR QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 4 no 100.0 100.0 4.342 4.342 0.000 37 11 no 0.011 0 0
1 39 ASN QB 49 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.054 0 0
1 40 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ARG QD 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 40 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 45 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.026 0 0
1 46 ARG QB 48 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.120 0 0
1 46 ARG QG 90 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0
1 49 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.017 0 0
1 49 LEU QD 11 no 100.0 100.0 10.340 10.341 0.000 31 16 no 0.016 0 0
1 50 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.035 0 0
1 52 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 53 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 53 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 53 PRO QG 75 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.052 0 0
1 54 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 ARG QD 55 no 5.0 0.0 0.000 0.002 0.002 10 6 no 0.065 0 0
1 54 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 55 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.022 0 0
1 55 LEU QD 6 no 100.0 99.9 13.308 13.316 0.008 37 18 no 0.128 0 0
1 56 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 56 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.017 0 0
1 58 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 58 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.034 0 0
1 58 ARG QG 41 no 75.0 98.3 0.065 0.066 0.001 11 5 no 0.113 0 0
1 59 SER QB 22 no 100.0 0.0 0.000 0.006 0.006 14 6 no 0.128 0 0
1 60 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 62 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.037 0 0
1 62 LEU QD 12 no 95.0 100.0 2.581 2.582 0.001 26 10 no 0.071 0 0
1 64 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 65 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 67 SER QB 18 no 0.0 0.0 0.000 0.006 0.006 14 4 no 0.171 0 0
1 68 ASP QB 73 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.281 0 0
1 69 ILE QG 32 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.132 0 0
1 70 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 70 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.033 0 0
1 72 CYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 74 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.048 0 0
1 75 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 GLN QB 110 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.116 0 0
1 76 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 76 GLN QG 51 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.145 0 0
1 77 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 78 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.048 0 0
1 79 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 79 PRO QD 100 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.048 0 0
1 79 PRO QG 72 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.052 0 0
1 80 LEU QB 71 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.107 0 0
1 80 LEU QD 13 no 100.0 99.8 1.640 1.643 0.004 25 8 no 0.138 0 0
1 81 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.042 0 0
1 82 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 LEU QD 17 no 90.0 100.0 3.599 3.600 0.001 15 6 no 0.071 0 0
1 83 GLY QA 85 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.047 0 0
1 84 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 85 GLU QB 84 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.123 0 0
1 87 HIS QB 21 no 0.0 0.0 0.000 0.005 0.005 14 6 no 0.145 0 0
1 88 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 88 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 89 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.032 0 0
1 93 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 93 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 93 PRO QG 70 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.058 0 0
1 94 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.057 0 0
1 95 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.023 0 0
1 96 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.013 0 0
1 97 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 98 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 99 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 100 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 102 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 LEU QD 8 no 100.0 100.0 5.923 5.923 0.000 37 21 no 0.000 0 0
1 103 GLU QB 60 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.082 0 0
1 103 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 104 ARG QG 59 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.072 0 0
1 105 TYR QB 50 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.080 0 0
1 106 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 106 LEU QD 10 no 100.0 100.0 8.594 8.594 0.001 33 14 no 0.060 0 0
1 107 ASN QB 29 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.107 0 0
1 107 ASN QD 81 no 100.0 0.0 0.000 0.002 0.002 7 4 no 0.112 0 0
1 108 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 109 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 109 LEU QD 3 no 100.0 100.0 15.493 15.494 0.001 42 24 no 0.113 0 0
1 110 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 GLY QA 107 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
stop_
save_
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