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 |
|
|
512804 |
2l9w   |
17490 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_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 0.234
_Stereo_assign_list.Total_e_high_states 87.141
_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 LEU QB 35 no 80.0 99.9 0.572 0.572 0.001 9 3 no 0.073 0 0
1 3 LEU QD 42 no 55.0 99.9 0.519 0.520 0.000 8 2 no 0.063 0 0
1 6 ASN QD 93 no 5.0 95.9 0.002 0.002 0.000 3 1 no 0.028 0 0
1 8 VAL QG 6 no 100.0 99.8 10.238 10.255 0.017 16 3 no 0.200 0 0
1 9 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 78 no 25.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 11 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 11 LEU QD 103 no 95.0 100.0 1.749 1.749 0.000 2 0 no 0.000 0 0
1 12 LEU QB 62 no 100.0 100.0 0.002 0.002 0.000 6 1 no 0.104 0 0
1 12 LEU QD 8 no 95.0 99.9 1.121 1.122 0.001 14 4 no 0.057 0 0
1 14 SER QB 55 no 100.0 99.7 1.150 1.154 0.004 7 1 no 0.146 0 0
1 15 ARG QB 66 no 5.0 95.1 0.037 0.039 0.002 5 0 no 0.099 0 0
1 15 ARG QG 102 no 35.0 86.7 0.024 0.028 0.004 2 0 no 0.123 0 0
1 16 ASN QB 25 no 85.0 100.0 1.746 1.746 0.000 10 4 no 0.021 0 0
1 16 ASN QD 85 no 90.0 97.6 0.045 0.046 0.001 4 2 no 0.039 0 0
1 18 LYS QB 101 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 18 LYS QG 65 no 10.0 99.7 0.141 0.142 0.000 5 0 no 0.052 0 0
1 19 GLU QG 82 no 30.0 100.0 0.031 0.031 0.000 4 1 no 0.000 0 0
1 20 LEU QB 33 no 100.0 100.0 0.024 0.024 0.000 9 2 no 0.154 0 0
1 20 LEU QD 20 no 100.0 99.6 3.167 3.181 0.014 11 4 no 0.184 0 0
1 21 GLU QB 116 no 65.0 93.9 0.017 0.018 0.001 1 0 no 0.072 0 0
1 21 GLU QG 24 no 95.0 47.3 0.000 0.001 0.001 10 3 no 0.066 0 0
1 23 LEU QB 32 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.030 0 0
1 23 LEU QD 5 no 100.0 97.4 0.697 0.715 0.018 16 3 no 0.142 0 0
1 25 CYS QB 27 no 40.0 97.8 0.002 0.002 0.000 9 0 no 0.023 0 0
1 26 LEU QB 63 no 45.0 96.6 0.103 0.107 0.004 6 3 no 0.154 0 0
1 26 LEU QD 15 no 85.0 100.0 2.732 2.732 0.000 12 5 no 0.046 0 0
1 28 PRO QB 110 no 25.0 100.0 0.017 0.017 0.000 2 2 no 0.011 0 0
1 28 PRO QD 69 no 100.0 99.8 0.165 0.166 0.000 5 2 no 0.050 0 0
1 28 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 LEU QB 100 no 10.0 93.0 0.005 0.005 0.000 2 0 no 0.081 0 0
1 29 LEU QD 11 no 95.0 98.1 0.535 0.545 0.010 13 4 no 0.156 0 0
1 30 SER QB 7 no 100.0 99.9 2.144 2.145 0.001 14 2 no 0.052 0 0
1 31 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 LYS QB 31 no 100.0 96.2 0.054 0.056 0.002 9 2 no 0.074 0 0
1 33 VAL QG 4 no 100.0 99.9 4.239 4.243 0.004 17 8 no 0.074 0 0
1 34 SER QB 47 no 85.0 100.0 0.241 0.241 0.000 8 4 no 0.032 0 0
1 35 PRO QB 109 no 40.0 100.0 0.109 0.109 0.000 2 2 no 0.000 0 0
1 37 LEU QB 84 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 37 LEU QD 37 no 10.0 100.0 0.208 0.208 0.000 9 6 no 0.021 0 0
1 38 ILE QG 30 no 100.0 99.9 2.858 2.861 0.003 9 2 no 0.077 0 0
1 39 CYS QB 17 no 100.0 99.0 0.890 0.899 0.009 11 0 no 0.137 0 0
1 40 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 41 PHE QB 54 no 80.0 97.2 0.057 0.059 0.002 7 1 no 0.055 0 0
1 42 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 42 LEU QD 12 no 90.0 99.5 1.166 1.172 0.006 12 1 no 0.129 0 0
1 43 GLN QB 99 no 100.0 100.0 0.079 0.079 0.000 2 0 no 0.000 0 0
1 43 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 44 GLU QG 98 no 15.0 98.4 0.015 0.015 0.000 2 0 no 0.045 0 0
1 45 GLU QG 28 no 70.0 99.7 0.185 0.185 0.001 9 1 no 0.044 0 0
1 46 ILE QG 77 no 60.0 98.7 0.064 0.065 0.001 4 0 no 0.061 0 0
1 48 ILE QG 51 no 85.0 99.3 0.197 0.198 0.001 7 0 no 0.133 0 0
1 50 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QG 115 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 52 ASP QB 16 no 35.0 77.4 0.017 0.022 0.005 11 0 no 0.080 0 0
1 54 ARG QB 59 no 100.0 91.4 0.000 0.001 0.000 6 0 no 0.090 0 0
1 55 LYS QB 58 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 55 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 LYS QG 91 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 LEU QB 81 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.015 0 0
1 58 LEU QB 34 no 40.0 99.0 0.054 0.055 0.001 9 3 no 0.047 0 0
1 58 LEU QD 2 no 65.0 100.0 2.465 2.465 0.000 18 5 no 0.025 0 0
1 59 VAL QG 1 no 100.0 100.0 11.600 11.604 0.005 20 3 no 0.112 0 0
1 62 PHE QB 95 no 65.0 99.5 0.050 0.050 0.000 3 2 no 0.061 0 0
1 63 ASN QB 94 no 100.0 99.3 0.223 0.225 0.002 3 2 no 0.086 0 0
1 63 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 GLY QA 36 no 10.0 59.1 0.003 0.006 0.002 9 4 no 0.086 0 0
1 67 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 PHE QB 23 no 75.0 93.4 0.041 0.043 0.003 10 1 no 0.143 0 0
1 70 ARG QG 22 no 100.0 99.7 2.943 2.952 0.009 10 1 no 0.129 0 0
1 71 ASP QB 90 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 SER QB 13 no 30.0 99.6 0.518 0.520 0.002 12 3 no 0.069 0 0
1 73 LYS QB 38 no 50.0 99.4 0.110 0.111 0.001 8 1 no 0.069 0 0
1 73 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PHE QB 80 no 95.0 88.9 0.000 0.001 0.000 4 1 no 0.069 0 0
1 77 LYS QB 75 no 90.0 99.9 0.252 0.252 0.000 4 0 no 0.051 0 0
1 77 LYS QD 89 no 85.0 99.9 2.090 2.093 0.002 3 0 no 0.151 0 0
1 77 LYS QG 74 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 78 MET QB 73 no 100.0 100.0 1.002 1.002 0.000 4 0 no 0.026 0 0
1 79 LEU QB 53 no 20.0 66.5 0.003 0.004 0.001 7 1 no 0.047 0 0
1 79 LEU QD 14 no 95.0 100.0 0.593 0.593 0.000 12 5 no 0.005 0 0
1 80 MET QG 67 no 70.0 100.0 0.178 0.178 0.000 5 1 no 0.000 0 0
1 81 ILE QG 50 no 5.0 63.2 0.000 0.001 0.000 7 0 no 0.038 0 0
1 82 LEU QB 46 no 70.0 100.0 0.735 0.736 0.000 8 4 no 0.046 0 0
1 82 LEU QD 45 no 90.0 100.0 3.385 3.385 0.001 8 4 no 0.070 0 0
1 83 ASN QB 44 no 10.0 98.6 0.004 0.004 0.000 8 4 no 0.023 0 0
1 83 ASN QD 48 no 85.0 99.9 0.388 0.388 0.001 8 8 no 0.043 0 0
1 84 GLY QA 108 no 100.0 93.1 0.005 0.006 0.000 2 2 no 0.132 0 0
1 85 SER QB 96 no 30.0 99.8 0.010 0.010 0.000 2 0 no 0.015 0 0
1 86 GLN QB 83 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.076 0 0
1 86 GLN QG 21 no 10.0 98.7 0.005 0.005 0.000 11 5 no 0.031 0 0
1 87 PHE QB 40 no 85.0 100.0 0.808 0.808 0.000 8 2 no 0.032 0 0
1 88 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 88 GLN QE 70 no 75.0 100.0 0.513 0.513 0.000 5 4 no 0.015 0 0
1 88 GLN QG 43 no 70.0 100.0 0.050 0.050 0.000 8 3 no 0.010 0 0
1 89 GLY QA 88 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.008 0 0
1 90 LYS QB 57 no 40.0 98.6 0.002 0.002 0.000 6 0 no 0.017 0 0
1 91 VAL QG 3 no 100.0 99.9 11.219 11.227 0.008 17 6 no 0.132 0 0
1 92 ILE QG 61 no 60.0 100.0 0.020 0.020 0.000 6 1 no 0.000 0 0
1 93 ARG QB 56 no 5.0 100.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 93 ARG QD 26 no 85.0 99.9 1.229 1.230 0.001 10 5 no 0.073 0 0
1 94 SER QB 9 no 65.0 95.1 1.468 1.543 0.075 14 6 no 0.374 0 0
1 95 GLY QA 10 no 100.0 91.9 0.015 0.017 0.001 14 7 no 0.226 0 0
1 97 ILE QG 87 no 70.0 100.0 0.414 0.414 0.000 3 0 no 0.022 0 0
1 98 ASN QB 18 no 100.0 99.8 1.717 1.720 0.003 11 2 no 0.093 0 0
1 98 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 99 ASP QB 19 no 100.0 90.3 0.001 0.002 0.000 11 4 no 0.080 0 0
1 101 LYS QB 64 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.071 0 0
1 102 ARG QG 105 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.089 0 0
1 103 TYR QB 72 no 100.0 100.0 0.013 0.013 0.000 4 0 no 0.148 0 0
1 104 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 105 ASN QD 60 no 85.0 99.9 1.286 1.287 0.001 6 1 no 0.089 0 0
1 106 ASN QD 79 no 75.0 99.9 0.210 0.211 0.000 4 1 no 0.042 0 0
1 107 GLN QB 71 no 5.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 107 GLN QG 52 no 95.0 100.0 2.975 2.976 0.001 7 1 no 0.097 0 0
1 108 GLN QG 111 no 10.0 97.7 0.013 0.014 0.000 1 0 no 0.071 0 0
1 109 ASN QD 86 no 70.0 100.0 0.918 0.918 0.000 3 0 no 0.026 0 0
stop_
save_
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