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 |
|
|
495060 |
2l3m   |
17196 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l3m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 13.0
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 22.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.342
_Stereo_assign_list.Total_e_high_states 103.864
_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 ASN QB 76 no 90.0 65.0 0.100 0.153 0.054 4 2 no 0.996 0 2
1 4 MET QB 29 no 65.0 29.4 0.074 0.254 0.179 20 15 no 0.716 0 9
1 4 MET QG 34 yes 85.0 81.5 0.428 0.526 0.097 17 6 yes 1.163 1 1
1 5 GLU QB 8 no 95.0 96.8 1.136 1.174 0.037 33 28 no 0.452 0 0
1 5 GLU QG 26 no 75.0 11.7 0.006 0.049 0.043 20 14 no 0.419 0 0
1 6 GLN QB 28 no 95.0 83.6 0.189 0.226 0.037 20 15 no 0.497 0 0
1 6 GLN QE 70 no 20.0 31.6 0.003 0.010 0.007 6 4 no 0.242 0 0
1 6 GLN QG 42 no 80.0 57.7 0.155 0.269 0.114 15 12 no 0.703 0 1
1 7 LEU QB 6 no 95.0 45.6 1.231 2.698 1.466 33 22 yes 2.066 7 16
1 7 LEU QD 33 no 65.0 63.8 1.892 2.965 1.072 18 13 yes 2.214 6 10
1 9 LEU QB 17 no 45.0 13.4 0.036 0.269 0.233 25 15 no 0.862 0 7
1 9 LEU QD 11 no 45.0 48.5 0.731 1.508 0.777 28 18 yes 1.439 5 16
1 10 GLN QB 36 no 35.0 0.1 0.002 2.031 2.029 17 9 yes 1.053 3 11
1 10 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 11 VAL QG 21 no 85.0 83.0 8.765 10.565 1.800 22 12 yes 2.903 3 7
1 12 GLU QB 51 no 35.0 77.4 0.135 0.175 0.039 13 7 no 0.584 0 1
1 12 GLU QG 79 no 95.0 51.1 0.003 0.006 0.003 4 4 no 0.335 0 0
1 13 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 MET QB 45 no 55.0 11.5 0.067 0.583 0.516 14 8 yes 1.330 5 8
1 14 MET QG 85 no 45.0 96.5 0.135 0.139 0.005 2 0 no 0.283 0 0
1 15 SER QB 80 no 60.0 89.1 0.098 0.110 0.012 3 0 no 0.402 0 0
1 16 CYS QB 89 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLY QA 82 no 100.0 98.3 2.054 2.089 0.036 3 1 no 0.123 0 0
1 18 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 19 CYS QB 64 no 45.0 3.2 0.011 0.347 0.336 8 3 yes 1.103 1 1
1 20 VAL QG 50 yes 95.0 81.1 1.313 1.620 0.307 13 5 no 0.152 0 0
1 21 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 ILE QG 74 no 20.0 97.6 0.057 0.059 0.001 4 0 yes 1.082 1 1
1 24 GLU QB 49 yes 95.0 99.3 1.067 1.074 0.007 13 4 no 0.229 0 0
1 24 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 SER QB 63 no 50.0 22.1 0.231 1.046 0.815 8 2 yes 1.483 10 10
1 26 SER QB 38 no 80.0 74.6 0.031 0.042 0.011 15 6 no 0.565 0 1
1 27 VAL QG 20 no 95.0 77.8 0.570 0.732 0.162 23 15 no 0.682 0 1
1 28 LYS QB 69 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.341 0 0
1 28 LYS QD 72 no 65.0 30.1 0.025 0.083 0.058 5 3 no 0.738 0 3
1 28 LYS QE 65 no 50.0 59.5 0.308 0.518 0.210 8 4 yes 1.091 1 5
1 28 LYS QG 61 no 95.0 99.6 0.022 0.022 0.000 9 2 no 0.299 0 0
1 29 GLU QB 71 yes 90.0 96.3 0.292 0.303 0.011 5 3 no 0.218 0 0
1 29 GLU QG 60 no 100.0 98.6 0.872 0.885 0.013 9 0 no 0.232 0 0
1 30 LEU QB 15 no 90.0 98.5 0.054 0.054 0.001 26 15 no 0.068 0 0
1 30 LEU QD 9 no 100.0 96.2 7.958 8.269 0.311 32 24 no 0.218 0 0
1 31 ASN QB 44 yes 90.0 98.5 2.326 2.361 0.035 14 6 no 0.621 0 1
1 32 GLY QA 12 no 100.0 99.5 1.037 1.042 0.005 27 12 no 0.300 0 0
1 33 VAL QG 2 yes 100.0 88.5 3.657 4.131 0.474 40 23 yes 1.413 1 3
1 34 GLU QB 18 no 70.0 77.0 0.417 0.542 0.125 23 12 no 0.738 0 3
1 34 GLU QG 32 no 70.0 12.4 0.033 0.268 0.235 19 10 yes 1.626 1 3
1 35 GLN QB 54 no 75.0 56.1 0.103 0.183 0.080 13 12 no 0.716 0 2
1 35 GLN QG 47 no 60.0 2.3 0.003 0.136 0.133 14 11 yes 1.120 1 3
1 36 VAL QG 40 no 40.0 32.5 0.564 1.733 1.169 15 8 yes 1.110 2 13
1 37 LYS QB 30 no 80.0 15.0 0.057 0.380 0.323 19 7 yes 1.446 3 4
1 37 LYS QD 78 no 15.0 68.7 0.002 0.003 0.001 4 4 no 0.000 0 0
1 38 VAL QG 3 no 60.0 49.2 0.575 1.170 0.594 39 22 yes 0.976 0 12
1 39 GLN QB 31 no 100.0 99.1 0.498 0.502 0.004 19 9 no 0.113 0 0
1 39 GLN QG 41 no 55.0 91.1 0.074 0.081 0.007 15 11 no 0.226 0 0
1 40 LEU QB 58 no 100.0 100.0 0.007 0.007 0.000 10 5 no 0.106 0 0
1 40 LEU QD 57 no 55.0 88.3 0.450 0.509 0.060 10 4 no 0.374 0 0
1 42 GLU QB 39 no 90.0 58.7 0.063 0.108 0.045 15 7 no 0.738 0 1
1 42 GLU QG 66 no 45.0 12.3 0.003 0.027 0.024 7 4 no 0.242 0 0
1 43 GLY QA 48 yes 90.0 74.0 1.483 2.003 0.520 13 3 yes 1.048 1 4
1 45 VAL QG 4 yes 95.0 97.2 1.161 1.194 0.033 33 19 no 0.480 0 0
1 46 GLU QB 52 no 70.0 35.1 0.052 0.149 0.097 13 8 no 0.958 0 2
1 46 GLU QG 53 no 40.0 33.8 0.059 0.174 0.115 13 9 no 0.867 0 3
1 47 VAL QG 16 no 100.0 100.0 1.252 1.253 0.000 26 19 no 0.000 0 0
1 49 ILE QG 10 yes 95.0 63.7 0.154 0.241 0.088 28 18 no 0.608 0 1
1 50 ASP QB 22 no 90.0 61.2 0.710 1.161 0.451 21 5 no 0.409 0 0
1 51 SER QB 25 no 55.0 75.3 0.470 0.625 0.154 20 10 no 0.608 0 2
1 52 SER QB 55 no 20.0 89.1 0.458 0.514 0.056 11 2 no 0.726 0 2
1 53 VAL QG 46 no 100.0 99.1 17.488 17.654 0.165 14 11 yes 1.119 2 2
1 54 VAL QG 1 no 100.0 46.8 1.249 2.669 1.421 43 24 no 0.581 0 2
1 56 LEU QB 35 no 35.0 0.9 0.000 0.040 0.040 17 9 no 0.228 0 0
1 56 LEU QD 59 no 70.0 30.5 0.026 0.086 0.060 10 7 no 0.483 0 0
1 57 LYS QB 68 no 10.0 22.5 0.000 0.000 0.000 6 1 no 0.058 0 0
1 57 LYS QD 77 no 90.0 98.8 1.091 1.104 0.013 4 4 no 0.483 0 0
1 57 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 58 ASP QB 19 no 100.0 75.3 1.402 1.863 0.461 23 13 no 0.934 0 2
1 59 ILE QG 14 no 75.0 95.1 0.027 0.029 0.001 26 14 no 0.127 0 0
1 60 VAL QG 7 yes 100.0 97.6 5.548 5.686 0.138 33 23 no 0.757 0 5
1 62 VAL QG 5 no 90.0 91.0 3.750 4.121 0.370 33 21 yes 1.661 2 4
1 63 ILE QG 13 no 95.0 48.6 0.170 0.351 0.180 26 13 no 0.565 0 1
1 64 GLU QB 37 no 100.0 99.9 3.036 3.038 0.002 15 5 no 0.125 0 0
1 64 GLU QG 27 yes 100.0 98.5 1.925 1.953 0.029 20 15 no 0.073 0 0
1 65 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 66 GLN QB 62 no 100.0 94.5 0.120 0.127 0.007 9 4 no 0.175 0 0
1 66 GLN QE 86 no 30.0 43.8 0.007 0.017 0.009 2 1 no 0.218 0 0
1 66 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 TYR QB 24 yes 100.0 89.9 1.811 2.014 0.203 20 5 no 0.335 0 0
1 69 ASP QB 56 no 60.0 57.6 0.023 0.040 0.017 10 3 no 0.584 0 1
1 70 VAL QG 23 no 65.0 65.3 1.123 1.721 0.598 21 14 yes 1.376 12 33
1 71 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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