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 |
|
|
568932 |
2m01   |
18789 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m01
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.514
_Stereo_assign_list.Total_e_high_states 69.281
_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 LYS QB 24 no 100.0 88.9 0.312 0.351 0.039 12 4 no 0.501 0 1
1 1 LYS QG 23 no 95.0 99.6 0.218 0.219 0.001 12 4 no 0.064 0 0
1 2 LYS QB 22 no 100.0 80.5 0.543 0.674 0.132 12 4 no 0.503 0 1
1 2 LYS QG 21 no 70.0 61.6 0.175 0.284 0.109 12 4 no 0.456 0 0
1 3 LYS QB 15 no 100.0 97.8 1.000 1.022 0.022 14 8 no 0.191 0 0
1 3 LYS QE 14 no 100.0 96.5 0.770 0.798 0.028 14 8 no 0.468 0 0
1 3 LYS QG 13 no 70.0 95.6 1.119 1.170 0.052 14 8 no 0.468 0 0
1 4 CYS QB 52 no 90.0 82.2 0.258 0.314 0.056 7 3 no 0.342 0 0
1 5 GLN QB 49 no 100.0 94.3 0.566 0.600 0.034 8 4 no 0.157 0 0
1 5 GLN QG 48 no 100.0 94.3 0.777 0.824 0.047 8 4 no 0.209 0 0
1 6 LEU QB 5 no 100.0 97.8 1.650 1.687 0.037 15 5 no 0.445 0 0
1 8 SER QB 60 no 100.0 47.9 0.049 0.103 0.054 6 0 no 0.274 0 0
1 9 ASP QB 51 no 100.0 97.0 0.566 0.584 0.018 7 0 no 0.252 0 0
1 10 VAL QG 26 no 100.0 100.0 0.678 0.678 0.000 11 0 no 0.058 0 0
1 11 GLY QA 68 no 95.0 57.0 0.002 0.004 0.002 4 0 no 0.155 0 0
1 12 LYS QB 20 no 100.0 97.9 1.411 1.441 0.031 12 4 no 0.348 0 0
1 12 LYS QD 33 no 100.0 97.9 0.235 0.240 0.005 10 4 no 0.239 0 0
1 13 GLY QA 44 no 25.0 0.8 0.001 0.141 0.140 8 2 no 0.615 0 2
1 14 LYS QB 4 no 100.0 97.7 2.127 2.178 0.050 16 8 no 0.438 0 0
1 14 LYS QD 12 no 100.0 95.4 1.158 1.214 0.056 14 8 no 0.246 0 0
1 14 LYS QG 7 no 100.0 96.2 1.007 1.046 0.039 15 8 no 0.143 0 0
1 16 SER QB 59 no 70.0 43.9 0.051 0.116 0.065 6 0 no 0.296 0 0
1 17 PHE QB 41 no 65.0 45.4 0.072 0.159 0.087 8 0 no 0.526 0 2
1 19 ARG QB 1 no 100.0 97.3 0.026 0.027 0.001 17 8 no 0.234 0 0
1 19 ARG QD 6 no 65.0 97.9 0.473 0.483 0.010 15 8 no 0.215 0 0
1 19 ARG QG 11 no 15.0 86.0 0.030 0.035 0.005 14 8 no 0.202 0 0
1 21 TYR QB 58 no 75.0 13.2 0.004 0.028 0.025 6 0 no 0.282 0 0
1 22 TYR QB 43 no 95.0 81.5 0.424 0.520 0.096 8 2 no 0.397 0 0
1 23 ASN QB 57 no 100.0 94.2 4.209 4.469 0.260 6 0 yes 0.586 0 10
1 24 GLU QB 47 no 100.0 90.4 0.389 0.430 0.041 8 4 no 0.546 0 1
1 24 GLU QG 32 no 100.0 96.9 0.942 0.972 0.030 10 4 no 0.325 0 0
1 26 SER QB 67 no 100.0 96.3 0.585 0.608 0.023 4 0 no 0.185 0 0
1 27 GLY QA 56 no 100.0 97.2 1.806 1.859 0.053 6 0 no 0.202 0 0
1 28 LYS QB 3 no 100.0 98.8 2.865 2.899 0.033 16 8 no 0.177 0 0
1 28 LYS QD 10 no 100.0 97.7 2.061 2.111 0.050 14 8 no 0.177 0 0
1 28 LYS QG 2 no 100.0 94.4 0.134 0.142 0.008 16 8 no 0.083 0 0
1 29 CYS QB 55 no 30.0 79.5 0.076 0.096 0.020 6 0 no 0.248 0 0
1 30 GLU QB 37 no 100.0 71.4 0.088 0.124 0.035 9 0 no 0.227 0 0
1 32 PHE QB 28 no 60.0 38.2 0.084 0.221 0.137 10 0 no 0.602 0 2
1 33 ILE QG 36 no 100.0 100.0 0.148 0.148 0.000 9 0 no 0.004 0 0
1 34 TYR QB 35 no 10.0 29.2 0.004 0.014 0.010 9 0 no 0.267 0 0
1 35 GLY QA 66 no 60.0 39.7 0.038 0.094 0.057 4 0 no 0.462 0 0
1 36 GLY QA 62 no 100.0 39.4 0.010 0.026 0.016 5 0 no 0.424 0 0
1 37 VAL QG 16 no 100.0 99.9 12.648 12.657 0.009 13 2 no 0.188 0 0
1 38 GLY QA 65 no 40.0 96.9 0.017 0.017 0.001 4 0 no 0.100 0 0
1 39 GLY QA 64 no 40.0 81.6 0.033 0.040 0.007 4 0 no 0.308 0 0
1 40 ASN QB 40 no 35.0 36.4 0.006 0.018 0.011 8 0 no 0.163 0 0
1 41 SER QB 42 no 95.0 97.6 2.724 2.790 0.067 8 2 no 0.632 0 1
1 42 ASN QB 27 no 95.0 88.8 0.417 0.469 0.052 11 3 no 0.415 0 0
1 43 ASN QB 34 no 40.0 9.1 0.001 0.010 0.009 9 0 no 0.205 0 0
1 44 PHE QB 18 no 100.0 67.0 7.019 10.482 3.463 12 0 yes 2.435 20 20
1 45 LEU QB 9 no 100.0 94.0 1.438 1.530 0.092 14 4 no 0.381 0 0
1 45 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 47 LYS QB 17 no 95.0 1.2 0.000 0.028 0.028 12 0 no 0.368 0 0
1 48 GLU QB 31 no 100.0 98.4 0.487 0.494 0.008 10 4 no 0.080 0 0
1 48 GLU QG 39 no 100.0 100.0 0.332 0.332 0.000 9 4 no 0.002 0 0
1 49 ASP QB 54 no 100.0 97.9 0.928 0.947 0.020 6 0 no 0.149 0 0
1 50 CYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 CYS QB 61 no 100.0 100.0 0.050 0.050 0.000 5 0 no 0.002 0 0
1 52 ARG QB 8 no 100.0 82.6 1.161 1.405 0.245 14 4 no 0.460 0 0
1 52 ARG QG 30 no 100.0 48.7 0.218 0.448 0.229 10 4 yes 0.555 0 14
1 53 GLU QB 29 no 100.0 89.5 0.484 0.540 0.057 10 4 no 0.283 0 0
1 53 GLU QG 46 no 100.0 98.8 0.624 0.632 0.008 8 4 no 0.140 0 0
1 54 CYS QB 25 no 100.0 95.6 1.485 1.553 0.068 12 5 no 0.342 0 0
1 56 GLN QB 45 no 100.0 99.0 0.489 0.494 0.005 8 4 no 0.081 0 0
1 56 GLN QG 38 no 100.0 96.9 2.837 2.926 0.090 9 4 no 0.412 0 0
1 57 GLY QA 69 no 65.0 50.6 0.001 0.001 0.001 3 0 no 0.068 0 0
1 58 SER QB 50 no 100.0 84.4 0.172 0.204 0.032 7 0 no 0.262 0 0
1 59 CYS QB 53 no 100.0 93.9 0.054 0.058 0.004 6 0 no 0.106 0 0
stop_
save_
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