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 |
|
|
591921 |
2mzn   |
25492 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.202
_Stereo_assign_list.Total_e_high_states 67.116
_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 4 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 VAL QG 67 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.307 0 0
1 7 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.027 0 0
1 9 VAL QG 3 no 100.0 100.0 8.999 9.003 0.004 33 8 no 0.171 0 0
1 10 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 LEU QD 14 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.242 0 0
1 11 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 73 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.242 0 0
1 13 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 16 no 95.0 97.0 0.136 0.141 0.004 12 2 no 0.120 0 0
1 14 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 17 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 19 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.124 0 0
1 21 LEU QB 18 no 100.0 96.7 0.155 0.160 0.005 11 4 no 0.201 0 0
1 21 LEU QD 9 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.152 0 0
1 22 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 23 TYR QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 29 ASN QB 13 no 100.0 99.7 0.720 0.722 0.002 14 4 no 0.122 0 0
1 30 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 89 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 32 GLU QB 24 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.122 0 0
1 32 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.064 0 0
1 33 MET QB 46 no 90.0 100.0 0.604 0.604 0.000 7 0 no 0.000 0 0
1 33 MET QG 88 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.162 0 0
1 34 VAL QG 1 no 100.0 100.0 14.082 14.085 0.003 35 6 no 0.145 0 0
1 36 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 36 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 37 GLN QB 47 no 100.0 99.9 2.105 2.107 0.002 7 1 no 0.146 0 0
1 37 GLN QG 41 no 0.0 0.0 0.000 0.005 0.005 8 2 no 0.171 0 0
1 39 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 40 PRO QB 100 no 95.0 99.9 3.818 3.823 0.005 3 2 no 0.171 0 0
1 40 PRO QD 23 no 100.0 99.5 4.268 4.291 0.022 10 1 no 0.249 0 0
1 40 PRO QG 86 no 90.0 99.7 1.194 1.198 0.004 4 0 no 0.155 0 0
1 41 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASN QB 30 no 100.0 98.8 0.211 0.214 0.003 9 1 no 0.112 0 0
1 43 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 43 PRO QG 62 no 100.0 100.0 0.900 0.900 0.000 6 0 no 0.043 0 0
1 44 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASP QB 40 no 85.0 99.9 0.665 0.665 0.001 8 1 no 0.083 0 0
1 46 LYS QG 29 no 90.0 99.4 0.138 0.139 0.001 9 0 no 0.124 0 0
1 47 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 VAL QG 20 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.183 0 0
1 52 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QB 70 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.181 0 0
1 54 VAL QG 19 no 100.0 0.0 0.000 0.020 0.020 10 0 no 0.290 0 0
1 55 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 44 no 100.0 100.0 0.620 0.620 0.000 8 4 no 0.044 0 0
1 62 LEU QD 43 no 0.0 0.0 0.000 0.007 0.007 8 4 no 0.214 0 0
1 63 LYS QB 6 no 100.0 99.6 1.549 1.555 0.006 20 6 no 0.156 0 0
1 63 LYS QE 69 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.215 0 0
1 63 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 LYS QB 99 no 100.0 100.0 0.636 0.636 0.000 3 0 no 0.000 0 0
1 64 LYS QG 61 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.261 0 0
1 65 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 59 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.172 0 0
1 68 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 38 no 100.0 99.4 0.567 0.571 0.004 8 0 no 0.264 0 0
1 70 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 TYR QB 37 no 100.0 99.3 0.205 0.207 0.001 8 0 no 0.171 0 0
1 73 ILE QG 5 no 100.0 99.6 1.086 1.090 0.004 23 4 no 0.190 0 0
1 75 ASP QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
1 76 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 7 no 100.0 100.0 1.305 1.305 0.000 19 2 no 0.043 0 0
1 78 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.043 0 0
1 80 GLN QB 36 no 100.0 99.7 0.912 0.915 0.003 8 0 no 0.138 0 0
1 80 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ILE QG 17 no 95.0 99.9 1.980 1.982 0.002 11 0 no 0.120 0 0
1 82 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 83 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.035 0 0
1 84 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 MET QG 55 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.254 0 0
1 96 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QB 11 no 100.0 100.0 0.735 0.735 0.000 15 4 no 0.065 0 0
1 97 LEU QD 2 no 100.0 99.9 2.190 2.192 0.002 34 12 no 0.204 0 0
1 98 HIS QB 34 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.136 0 0
1 99 MET QG 10 no 70.0 99.6 1.011 1.015 0.004 16 4 no 0.192 0 0
1 101 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 TRP QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 103 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLU QG 42 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.146 0 0
1 106 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 VAL QG 12 no 0.0 0.0 0.000 0.004 0.004 14 2 no 0.207 0 0
1 113 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 114 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 GLN QG 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0
1 115 LEU QB 25 no 100.0 100.0 1.627 1.627 0.000 10 3 no 0.006 0 0
1 115 LEU QD 4 no 100.0 99.9 14.458 14.471 0.012 29 4 no 0.242 0 0
1 116 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 117 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 120 PHE QB 39 no 40.0 99.0 0.038 0.038 0.000 8 1 no 0.089 0 0
1 121 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
stop_
save_
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