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 |
|
|
426593 |
2hc5   |
7170 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hc5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_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 0.452
_Stereo_assign_list.Total_e_high_states 0.708
_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 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 1 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 2 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASN QD 71 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.353 0 0
1 3 ILE QG 49 no 100.0 0.0 0.000 0.134 0.134 10 0 no 0.854 0 4
1 5 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 6 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.000 0 0
1 9 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.078 0 0
1 9 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 10 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 10 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 11 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 11 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 44 12 no 0.000 0 0
1 13 TRP QB 59 no 100.0 99.8 0.257 0.257 0.000 10 4 no 0.045 0 0
1 15 ARG QD 29 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.273 0 0
1 15 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.057 0 0
1 16 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 17 ASP QB 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 19 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QG 92 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.214 0 0
1 20 ILE QG 58 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.219 0 0
1 21 HIS QB 119 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.179 0 0
1 22 ASN QB 118 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 23 GLN QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 24 LYS QB 117 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 28 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 29 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 31 PRO QB 133 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.158 0 0
1 31 PRO QD 70 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0
1 32 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 HIS QB 116 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.240 0 0
1 34 GLN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 35 VAL QG 3 no 100.0 0.0 0.000 0.004 0.004 38 16 no 0.169 0 0
1 36 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 37 TYR QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 39 ASN QD 32 no 100.0 0.0 0.000 0.012 0.012 14 8 no 0.244 0 0
1 40 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 42 20 no 0.000 0 0
1 42 GLU QB 56 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.104 0 0
1 42 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.048 0 0
1 43 MET QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 34 8 no 0.000 0 0
1 46 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.088 0 0
1 47 MET QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 MET QG 26 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.053 0 0
1 48 ASN QD 69 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.127 0 0
1 49 LYS QG 46 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.118 0 0
1 50 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 50 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.047 0 0
1 51 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 52 GLU QB 55 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.224 0 0
1 52 GLU QG 87 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.268 0 0
1 53 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QD 54 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.224 0 0
1 53 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 55 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 55 GLN QG 68 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.179 0 0
1 56 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 22 0 no 0.081 0 0
1 57 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 LYS QE 35 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.223 0 0
1 60 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 61 GLU QB 53 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.154 0 0
1 62 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 28 4 no 0.044 0 0
1 63 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 64 ASP QB 25 no 100.0 0.0 0.000 0.008 0.008 14 0 no 0.178 0 0
1 65 LYS QB 34 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.139 0 0
1 65 LYS QG 20 no 100.0 0.0 0.000 0.005 0.005 16 4 no 0.190 0 0
1 66 LEU QB 43 no 0.0 0.0 0.000 0.005 0.005 12 4 no 0.190 0 0
1 66 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLU QB 66 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.083 0 0
1 68 GLU QG 83 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.203 0 0
1 69 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 70 TYR QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 72 LYS QB 44 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.113 0 0
1 72 LYS QD 19 no 100.0 0.0 0.000 0.012 0.012 16 4 no 0.177 0 0
1 72 LYS QE 22 no 100.0 0.0 0.000 0.020 0.020 16 8 no 0.212 0 0
1 73 VAL QG 6 no 100.0 0.0 0.000 0.003 0.003 26 4 no 0.261 0 0
1 74 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 GLU QB 18 no 100.0 0.0 0.000 0.005 0.005 16 4 no 0.252 0 0
1 76 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.052 0 0
1 79 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 81 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 82 ILE QG 28 no 0.0 0.0 0.000 0.002 0.002 14 4 no 0.086 0 0
1 83 ARG QB 27 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.089 0 0
1 83 ARG QD 15 no 100.0 0.0 0.000 0.010 0.010 18 0 no 0.188 0 0
1 83 ARG QG 109 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 84 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 84 GLU QG 24 no 100.0 0.0 0.000 0.015 0.015 14 0 no 0.520 0 1
1 85 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 PRO QG 51 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.166 0 0
1 87 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 87 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 88 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ARG QD 7 no 5.0 0.0 0.000 0.006 0.006 24 8 no 0.166 0 0
1 89 ARG QG 80 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.128 0 0
1 90 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 91 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.048 0 0
1 92 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 94 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 99 GLU QG 61 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.160 0 0
1 100 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 101 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 104 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.041 0 0
1 105 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 106 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 107 GLU QB 105 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.197 0 0
1 107 GLU QG 123 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.191 0 0
1 108 LYS QG 104 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.202 0 0
1 109 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 LYS QG 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.174 0 0
1 110 LEU QB 75 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.195 0 0
1 110 LEU QD 41 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.119 0 0
1 111 GLU QG 102 no 0.0 0.0 0.000 0.018 0.018 4 0 no 0.411 0 0
1 112 HIS QB 98 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.126 0 0
stop_
save_
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