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 |
|
|
484993 |
2jva   |
15471 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jva
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_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 0.505
_Stereo_assign_list.Total_e_high_states 21.143
_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 MET QB 136 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.100 0 0
1 1 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.027 0 0
1 2 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.094 0 0
1 2 LEU QD 15 no 10.0 12.3 0.000 0.000 0.000 16 4 no 0.030 0 0
1 3 VAL QG 7 no 100.0 100.0 0.614 0.614 0.000 21 4 no 0.000 0 0
1 4 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 6 ASN QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASN QB 98 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.123 0 0
1 7 ASN QD 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 34 24 no 0.000 0 0
1 9 HIS QB 20 no 100.0 99.9 1.645 1.646 0.001 14 6 no 0.100 0 0
1 10 LEU QB 59 no 100.0 99.8 0.587 0.588 0.001 8 0 no 0.062 0 0
1 10 LEU QD 3 no 100.0 100.0 4.492 4.493 0.001 28 6 no 0.077 0 0
1 11 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 11 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.059 0 0
1 11 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 12 ASP QB 133 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.169 0 0
1 14 GLU QB 57 no 95.0 99.9 0.383 0.383 0.000 8 0 no 0.035 0 0
1 14 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 16 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 17 LEU QB 131 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.068 0 0
1 17 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 21 ARG QB 130 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.133 0 0
1 21 ARG QD 89 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.150 0 0
1 21 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QB 128 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.177 0 0
1 23 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLY QA 135 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.061 0 0
1 26 GLY QA 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 27 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLN QB 126 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.113 0 0
1 28 GLN QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASN QB 95 no 0.0 0.0 0.000 0.003 0.003 6 2 no 0.144 0 0
1 30 VAL QG 36 no 20.0 100.0 0.191 0.191 0.000 11 4 no 0.038 0 0
1 31 ASN QB 65 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.158 0 0
1 32 LYS QB 64 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.156 0 0
1 32 LYS QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.083 0 0
1 34 SER QB 52 no 100.0 95.6 0.455 0.476 0.021 9 0 no 0.248 0 0
1 35 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.088 0 0
1 37 MET QB 56 no 100.0 97.9 0.413 0.422 0.009 8 0 no 0.164 0 0
1 37 MET QG 14 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.072 0 0
1 38 HIS QB 6 no 80.0 49.5 0.018 0.036 0.018 22 4 no 0.185 0 0
1 39 LEU QB 123 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.143 0 0
1 39 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 40 ARG QB 9 no 100.0 0.0 0.000 0.001 0.001 20 14 no 0.100 0 0
1 40 ARG QD 94 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.067 0 0
1 40 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 43 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ASN QB 88 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.100 0 0
1 44 ASN QD 51 no 100.0 0.0 0.000 0.010 0.010 10 8 no 0.204 0 0
1 46 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.057 0 0
1 47 SER QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 71 no 100.0 99.3 0.345 0.347 0.002 7 2 no 0.079 0 0
1 48 LEU QD 2 no 90.0 100.0 1.216 1.216 0.000 29 6 no 0.000 0 0
1 49 PRO QB 70 no 100.0 100.0 2.683 2.684 0.001 7 0 no 0.092 0 0
1 49 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 49 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 50 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PHE QB 121 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.075 0 0
1 52 TYR QB 24 no 100.0 0.0 0.000 0.024 0.024 14 10 no 0.167 0 0
1 53 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.015 0 0
1 53 LYS QD 55 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.307 0 0
1 53 LYS QE 11 no 100.0 0.0 0.000 0.005 0.005 18 8 no 0.175 0 0
1 53 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QB 120 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.160 0 0
1 54 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QB 38 no 95.0 99.8 0.406 0.406 0.001 10 0 no 0.049 0 0
1 55 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 55 ARG QG 86 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.388 0 0
1 56 LEU QB 85 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.118 0 0
1 56 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.063 0 0
1 57 LEU QB 84 no 100.0 0.0 0.000 0.042 0.042 6 0 no 0.273 0 0
1 57 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 59 LEU QB 29 no 100.0 0.0 0.000 0.039 0.039 12 4 no 0.380 0 0
1 59 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 60 ASN QB 83 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.230 0 0
1 61 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 62 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ILE QG 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 66 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.029 0 0
1 69 VAL QG 4 no 100.0 100.0 2.104 2.104 0.000 27 10 no 0.000 0 0
1 70 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 72 LEU QB 113 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.127 0 0
1 72 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 73 LYS QB 46 no 0.0 0.0 0.000 0.021 0.021 10 4 no 0.214 0 0
1 73 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 73 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.080 0 0
1 75 GLN QB 111 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.142 0 0
1 76 GLN QB 45 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.216 0 0
1 76 GLN QE 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 76 GLN QG 110 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 77 TYR QB 32 no 90.0 94.6 0.635 0.671 0.036 12 6 no 0.414 0 0
1 78 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 78 ARG QD 80 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.125 0 0
1 78 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 80 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.060 0 0
1 80 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.083 0 0
1 80 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 81 GLU QB 109 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 81 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 82 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 83 ASN QD 16 no 100.0 0.0 0.000 0.004 0.004 16 6 no 0.214 0 0
1 84 ARG QB 106 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.162 0 0
1 84 ARG QD 53 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.270 0 0
1 84 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASP QB 78 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.122 0 0
1 88 LEU QB 77 no 100.0 99.8 0.729 0.730 0.001 6 0 no 0.041 0 0
1 88 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 89 LEU QB 76 no 100.0 99.9 0.227 0.227 0.000 6 0 no 0.039 0 0
1 89 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 90 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ARG QD 43 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.242 0 0
1 90 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QB 42 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.112 0 0
1 91 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 92 SER QB 10 no 0.0 0.0 0.000 0.003 0.003 18 8 no 0.083 0 0
1 93 GLU QB 41 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.240 0 0
1 93 GLU QG 22 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.096 0 0
1 94 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 94 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 VAL QG 8 no 100.0 100.0 3.467 3.467 0.000 20 4 no 0.011 0 0
1 97 ASN QB 73 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.214 0 0
1 97 ASN QD 21 no 100.0 0.0 0.000 0.014 0.014 14 8 no 0.240 0 0
1 100 LYS QB 102 no 85.0 87.1 0.030 0.034 0.004 4 0 no 0.165 0 0
1 100 LYS QD 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.151 0 0
1 100 LYS QE 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.011 0 0
1 100 LYS QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 100 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.194 0 0
1 101 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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