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 |
|
|
435444 |
2jz5   |
15608 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jz5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_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 0.709
_Stereo_assign_list.Total_e_high_states 30.292
_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 GLU QB 109 no 90.0 75.5 0.094 0.124 0.030 4 0 no 0.372 0 0
1 3 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 4 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 5 GLY QA 120 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.123 0 0
1 6 PHE QB 35 no 100.0 95.7 0.491 0.513 0.022 11 4 no 0.299 0 0
1 7 ILE QG 107 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 8 ILE QG 54 no 100.0 99.4 0.708 0.712 0.005 8 2 no 0.096 0 0
1 9 LYS QB 106 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.200 0 0
1 9 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QG 104 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.182 0 0
1 10 GLU QB 103 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.213 0 0
1 10 GLU QG 59 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.372 0 0
1 11 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 12 ASP QB 58 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.175 0 0
1 13 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 13 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 28 16 no 0.000 0 0
1 16 ASP QB 53 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.333 0 0
1 17 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.032 0 0
1 19 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PHE QB 99 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.162 0 0
1 22 GLU QB 73 no 100.0 100.0 0.650 0.650 0.000 6 0 no 0.039 0 0
1 22 GLU QG 52 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.086 0 0
1 24 LYS QB 20 no 100.0 99.0 0.636 0.643 0.006 15 6 no 0.124 0 0
1 24 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.017 0 0
1 24 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 ASP QB 98 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.182 0 0
1 27 LEU QB 27 no 90.0 98.8 0.462 0.468 0.006 13 2 no 0.118 0 0
1 27 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.041 0 0
1 28 GLU QB 45 no 100.0 95.5 0.431 0.451 0.020 9 2 no 0.138 0 0
1 28 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.034 0 0
1 29 SER QB 97 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.073 0 0
1 30 GLU QB 28 no 100.0 0.0 0.000 0.046 0.046 12 0 no 0.321 0 0
1 30 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.050 0 0
1 31 LEU QB 34 no 100.0 94.2 0.358 0.380 0.022 11 2 no 0.172 0 0
1 31 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 33 LYS QB 7 no 100.0 96.8 0.618 0.638 0.020 22 10 no 0.162 0 0
1 33 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 TYR QB 21 no 100.0 99.9 0.424 0.424 0.000 14 0 no 0.051 0 0
1 35 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 GLU QB 72 no 65.0 91.6 0.222 0.242 0.020 6 0 no 0.211 0 0
1 36 GLU QG 71 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.206 0 0
1 37 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.062 0 0
1 37 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 40 18 no 0.052 0 0
1 39 LYS QB 44 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.073 0 0
1 39 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 39 LYS QE 33 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.100 0 0
1 39 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0
1 40 SER QB 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 41 VAL QG 2 no 100.0 100.0 12.211 12.211 0.000 44 15 no 0.030 0 0
1 42 CYS QB 24 no 5.0 67.2 0.006 0.008 0.003 14 4 no 0.143 0 0
1 44 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 1 no 100.0 100.0 8.023 8.023 0.000 46 14 no 0.012 0 0
1 46 GLU QB 70 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.136 0 0
1 46 GLU QG 69 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.146 0 0
1 47 TYR QB 30 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.138 0 0
1 48 ASN QB 68 no 100.0 100.0 0.023 0.023 0.000 6 0 no 0.234 0 0
1 48 ASN QD 12 no 100.0 100.0 1.716 1.716 0.000 16 2 no 0.048 0 0
1 49 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 50 SER QB 50 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.211 0 0
1 51 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 51 GLU QG 67 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.167 0 0
1 52 LEU QB 94 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.132 0 0
1 52 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.039 0 0
1 54 GLU QB 93 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.160 0 0
1 54 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 55 GLU QB 91 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.122 0 0
1 55 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 56 SER QB 15 no 0.0 0.0 0.000 0.016 0.016 16 8 no 0.217 0 0
1 57 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 57 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 57 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 57 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 58 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 77 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.158 0 0
1 59 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.049 0 0
1 62 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QD 14 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.091 0 0
1 62 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 64 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 LYS QD 41 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.135 0 0
1 64 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.037 0 0
1 66 GLU QB 56 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.175 0 0
1 66 GLU QG 39 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.180 0 0
1 67 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 68 SER QB 55 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.175 0 0
1 70 GLU QB 9 no 100.0 99.5 1.102 1.108 0.006 19 6 no 0.114 0 0
1 70 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.030 0 0
1 71 LYS QB 31 no 100.0 0.0 0.000 0.039 0.039 12 4 no 0.269 0 0
1 71 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 71 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 72 LEU QB 64 no 100.0 100.0 1.292 1.292 0.000 6 0 no 0.033 0 0
1 72 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 73 ILE QG 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 74 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.005 0 0
1 75 GLU QB 49 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.174 0 0
1 75 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.066 0 0
1 76 LEU QB 63 no 100.0 0.0 0.000 0.081 0.081 6 0 no 0.311 0 0
1 76 LEU QD 48 no 50.0 100.0 0.036 0.036 0.000 8 0 no 0.000 0 0
1 77 LYS QB 25 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.094 0 0
1 77 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 77 LYS QE 26 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.058 0 0
1 77 LYS QG 22 no 20.0 98.8 0.011 0.012 0.000 14 3 no 0.052 0 0
1 79 ARG QB 62 no 100.0 60.1 0.069 0.115 0.046 6 0 no 0.251 0 0
1 79 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 79 ARG QG 47 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.113 0 0
1 80 SER QB 84 no 100.0 0.0 0.000 0.036 0.036 4 0 no 0.223 0 0
1 81 LEU QB 46 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.119 0 0
1 81 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 30 16 no 0.102 0 0
1 83 ARG QB 83 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.197 0 0
1 83 ARG QD 113 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.203 0 0
1 84 LEU QB 82 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.276 0 0
1 84 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 GLU QB 81 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.217 0 0
1 85 GLU QG 80 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.197 0 0
stop_
save_
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