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 |
|
|
467045 |
2kxg   |
16913 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kxg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 10
_Stereo_assign_list.Total_e_low_states 0.589
_Stereo_assign_list.Total_e_high_states 237.998
_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 PRO QB 77 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.055 0 0
1 6 ILE QG 82 no 30.0 97.8 0.078 0.080 0.002 2 0 no 0.103 0 0
1 8 GLU QG 71 no 90.0 99.9 0.947 0.947 0.001 4 0 no 0.050 0 0
1 9 VAL QG 34 no 100.0 99.8 4.011 4.019 0.009 9 0 no 0.148 0 0
1 11 GLY QA 33 no 100.0 99.7 1.141 1.145 0.003 9 0 no 0.119 0 0
1 14 VAL QG 19 no 100.0 99.9 16.613 16.625 0.012 13 2 no 0.091 0 0
1 15 ASN QB 38 no 100.0 99.3 2.328 2.344 0.015 9 1 no 0.148 0 0
1 16 ASP QB 28 no 100.0 97.8 0.480 0.490 0.011 11 3 no 0.134 0 0
1 17 PRO QB 76 no 100.0 100.0 2.512 2.513 0.001 3 0 no 0.041 0 0
1 17 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QD 42 no 90.0 99.6 1.050 1.054 0.004 8 0 no 0.096 0 0
1 18 ARG QG 32 no 70.0 79.7 0.037 0.047 0.009 9 0 no 0.133 0 0
1 19 VAL QG 2 no 100.0 99.6 9.858 9.895 0.036 29 3 no 0.179 0 0
1 20 LYS QG 16 no 100.0 99.9 2.919 2.921 0.002 13 1 no 0.055 0 0
1 21 GLU QB 45 no 100.0 98.3 0.710 0.723 0.012 8 2 no 0.122 0 0
1 21 GLU QG 40 no 100.0 100.0 0.002 0.002 0.000 9 2 no 0.116 0 0
1 22 ILE QG 46 no 100.0 100.0 3.197 3.199 0.001 8 3 no 0.056 0 0
1 24 GLU QB 75 no 70.0 56.2 0.045 0.081 0.035 3 0 no 0.194 0 0
1 24 GLU QG 51 no 100.0 99.4 1.219 1.225 0.007 7 2 no 0.101 0 0
1 25 PHE QB 31 no 100.0 100.0 0.055 0.055 0.000 9 0 no 0.000 0 0
1 27 LEU QB 37 no 100.0 99.6 2.768 2.781 0.012 9 1 no 0.136 0 0
1 27 LEU QD 7 no 100.0 99.9 9.333 9.340 0.007 15 2 no 0.080 0 0
1 28 LYS QG 10 no 100.0 99.9 1.431 1.432 0.001 14 2 no 0.069 0 0
1 29 GLN QB 59 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.138 0 0
1 30 HIS QB 23 no 100.0 99.6 1.131 1.135 0.004 13 5 no 0.093 0 0
1 32 GLU QB 70 no 100.0 99.7 1.089 1.092 0.003 4 0 no 0.128 0 0
1 33 GLN QB 58 no 80.0 98.0 0.311 0.317 0.006 6 0 no 0.142 0 0
1 34 ASN QB 65 no 100.0 99.4 0.793 0.798 0.005 5 0 no 0.124 0 0
1 35 LEU QB 50 no 100.0 99.5 0.602 0.605 0.003 7 2 no 0.079 0 0
1 35 LEU QD 9 no 100.0 99.9 10.578 10.584 0.006 15 5 no 0.118 0 0
1 36 ILE QG 57 no 100.0 100.0 0.012 0.012 0.000 6 0 no 0.121 0 0
1 37 LEU QB 44 no 70.0 47.7 0.007 0.014 0.007 8 1 no 0.146 0 0
1 39 GLY QA 69 no 90.0 100.0 0.011 0.011 0.000 4 0 no 0.000 0 0
1 40 VAL QG 15 no 100.0 99.8 21.587 21.625 0.038 13 1 no 0.199 0 0
1 41 ASP QB 43 no 80.0 96.8 0.062 0.064 0.002 8 1 no 0.072 0 0
1 43 GLY QA 24 no 100.0 88.7 0.144 0.162 0.018 12 3 no 0.223 0 0
1 44 GLN QB 72 no 90.0 90.6 0.013 0.015 0.001 4 1 no 0.168 0 0
1 48 GLY QA 80 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.110 0 0
1 50 PRO QB 74 no 100.0 96.3 1.132 1.176 0.044 3 0 no 0.206 0 0
1 54 ASN QB 18 no 90.0 93.6 0.374 0.399 0.025 13 2 no 0.181 0 0
1 55 TYR QB 27 no 100.0 99.9 1.653 1.654 0.001 11 1 no 0.073 0 0
1 56 TYR QB 36 no 100.0 96.1 0.189 0.196 0.008 9 1 no 0.119 0 0
1 57 ASN QB 53 no 100.0 99.6 3.456 3.470 0.014 7 3 no 0.168 0 0
1 58 LEU QB 64 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.038 0 0
1 58 LEU QD 12 no 100.0 99.8 12.116 12.135 0.019 14 4 no 0.208 0 0
1 59 ILE QG 56 no 40.0 77.5 0.005 0.006 0.001 6 0 no 0.062 0 0
1 60 LEU QB 8 no 100.0 99.9 4.378 4.384 0.006 15 4 no 0.104 0 0
1 60 LEU QD 3 no 100.0 100.0 13.717 13.721 0.003 22 7 no 0.052 0 0
1 63 LYS QB 29 no 100.0 100.0 1.344 1.344 0.000 10 1 no 0.015 0 0
1 63 LYS QD 49 no 100.0 100.0 2.867 2.867 0.000 7 1 no 0.009 0 0
1 64 HIS QB 55 no 100.0 98.7 0.456 0.462 0.006 6 0 no 0.115 0 0
1 65 SER QB 52 no 100.0 99.5 2.010 2.020 0.010 7 3 no 0.149 0 0
1 66 PRO QB 68 no 100.0 100.0 0.714 0.714 0.000 4 0 no 0.047 0 0
1 66 PRO QG 87 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.006 0 0
1 67 HIS QB 66 no 100.0 100.0 0.069 0.069 0.000 5 1 no 0.000 0 0
1 68 GLU QB 63 no 100.0 96.9 0.174 0.179 0.006 6 1 no 0.113 0 0
1 68 GLU QG 21 no 100.0 99.8 3.673 3.681 0.008 13 3 no 0.105 0 0
1 69 PHE QB 41 no 100.0 99.9 0.347 0.348 0.000 8 0 no 0.046 0 0
1 70 SER QB 25 no 100.0 98.7 0.641 0.649 0.009 11 0 no 0.088 0 0
1 71 LYS QB 35 no 100.0 99.9 1.077 1.078 0.001 9 1 no 0.060 0 0
1 71 LYS QD 86 no 20.0 99.5 0.024 0.024 0.000 1 0 no 0.022 0 0
1 71 LYS QE 78 no 10.0 97.8 0.001 0.001 0.000 3 1 no 0.017 0 0
1 73 TYR QB 20 no 100.0 68.0 0.066 0.098 0.031 13 3 no 0.209 0 0
1 74 ASN QB 30 no 100.0 100.0 1.170 1.170 0.000 10 2 no 0.024 0 0
1 75 VAL QG 14 no 100.0 99.8 0.941 0.942 0.002 13 1 no 0.064 0 0
1 76 VAL QG 62 no 100.0 100.0 1.156 1.156 0.000 6 1 no 0.007 0 0
1 77 VAL QG 17 no 100.0 99.8 7.554 7.568 0.014 13 2 no 0.206 0 0
1 78 LEU QB 6 no 100.0 99.8 3.309 3.316 0.007 15 2 no 0.098 0 0
1 78 LEU QD 4 no 100.0 100.0 12.400 12.402 0.002 18 3 no 0.063 0 0
1 79 GLU QB 22 no 100.0 93.8 0.707 0.754 0.046 13 4 no 0.222 0 0
1 80 LYS QB 48 no 100.0 99.1 1.117 1.128 0.011 7 1 no 0.209 0 0
1 80 LYS QG 88 no 30.0 100.0 0.060 0.060 0.000 1 1 no 0.000 0 0
1 82 SER QB 61 no 80.0 100.0 1.882 1.882 0.001 6 1 no 0.046 0 0
1 83 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 ASN QB 67 no 90.0 100.0 0.296 0.296 0.000 4 0 no 0.000 0 0
1 86 LEU QB 39 no 100.0 99.9 3.081 3.083 0.002 9 2 no 0.073 0 0
1 86 LEU QD 5 no 100.0 100.0 19.619 19.626 0.007 16 4 no 0.156 0 0
1 88 LEU QB 60 no 100.0 95.0 0.068 0.072 0.004 6 1 no 0.111 0 0
1 88 LEU QD 1 no 100.0 100.0 15.282 15.287 0.005 35 8 no 0.092 0 0
1 89 VAL QG 13 no 100.0 99.9 7.475 7.480 0.005 13 1 no 0.083 0 0
1 91 PHE QB 47 no 50.0 81.1 0.059 0.072 0.014 8 4 no 0.171 0 0
1 92 VAL QG 79 no 100.0 100.0 3.535 3.535 0.000 2 0 no 0.000 0 0
1 93 PRO QB 54 no 100.0 100.0 1.759 1.759 0.000 6 0 no 0.019 0 0
1 93 PRO QD 84 no 90.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 93 PRO QG 83 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.059 0 0
1 94 LEU QB 26 no 60.0 98.0 0.156 0.160 0.003 11 1 no 0.076 0 0
1 94 LEU QD 11 no 100.0 100.0 8.216 8.217 0.001 14 3 no 0.070 0 0
1 95 PHE QB 73 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.039 0 0
stop_
save_
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