NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381190 |
1ivm   |
4751 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ivm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 0.279
_Stereo_assign_list.Total_e_high_states 0.279
_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 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 CYS QB 43 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.144 0 0
1 7 GLU QB 42 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0
1 8 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 86 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.167 0 0
1 13 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 15 ASN QB 11 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.133 0 0
1 20 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 27 ASP QB 82 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.244 0 0
1 28 TRP QB 38 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.114 0 0
1 29 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 33 GLN QB 10 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.103 0 0
1 34 HIS QB 35 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.158 0 0
1 35 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 39 ASN QB 33 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.142 0 0
1 39 ASN QD 5 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.002 0 0
1 41 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 44 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 47 ARG QB 32 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.123 0 0
1 48 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 50 GLN QB 75 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.250 0 0
1 53 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 54 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 72 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.161 0 0
1 57 PHE QB 71 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.172 0 0
1 58 GLN QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 58 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QB 68 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.241 0 0
1 63 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 CYS QB 67 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.117 0 0
1 66 ASN QB 4 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.145 0 0
1 67 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 68 GLY QA 29 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.230 0 0
1 72 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ASN QD 1 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.091 0 0
1 77 CYS QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 78 GLY QA 12 no 100.0 0.0 0.000 0.022 0.022 6 4 no 0.178 0 0
1 80 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASP QB 61 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.122 0 0
1 88 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 93 ILE QG 60 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.141 0 0
1 94 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 95 CYS QB 25 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.112 0 0
1 97 LYS QG 24 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.143 0 0
1 98 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 99 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 100 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 102 ASP QB 57 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.169 0 0
1 104 GLN QB 23 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.126 0 0
1 104 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLY QA 55 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.159 0 0
1 106 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 109 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 110 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ARG QB 49 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 115 HIS QB 22 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.248 0 0
1 116 CYS QB 21 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 117 GLN QB 20 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.117 0 0
1 118 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 119 ARG QB 18 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.107 0 0
1 120 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 121 LEU QB 48 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.087 0 0
1 123 GLN QB 47 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.130 0 0
1 124 TYR QB 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 125 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 126 ARG QB 7 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.202 0 0
1 127 ASN QB 46 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.111 0 0
1 128 CYS QB 6 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.075 0 0
1 130 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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