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 |
|
|
647366 |
6txt   |
34477 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6txt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 1.844
_Stereo_assign_list.Total_e_high_states 82.266
_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 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 1 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLN QB 78 no 70.0 86.5 0.149 0.172 0.023 2 0 no 0.382 0 0
1 5 GLN QG 86 no 30.0 99.1 0.085 0.086 0.001 1 0 no 0.086 0 0
1 6 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 7 ASP QB 43 no 100.0 98.9 0.674 0.682 0.008 6 0 no 0.203 0 0
1 9 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 13 GLY QA 33 no 100.0 0.0 0.000 0.108 0.108 7 0 no 0.344 0 0
1 17 VAL QG 11 no 70.0 85.5 0.141 0.165 0.024 12 1 no 0.410 0 0
1 18 VAL QG 27 no 100.0 99.8 3.681 3.687 0.006 8 1 no 0.185 0 0
1 19 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 VAL QG 15 no 100.0 99.3 11.628 11.708 0.080 11 2 no 0.395 0 0
1 21 VAL QG 12 no 100.0 97.6 6.977 7.147 0.170 12 2 no 0.472 0 0
1 22 GLU QB 26 no 100.0 100.0 0.002 0.002 0.000 8 1 no 0.088 0 0
1 22 GLU QG 30 no 100.0 100.0 0.002 0.002 0.000 8 4 no 0.058 0 0
1 23 SER QB 52 no 60.0 94.2 0.015 0.016 0.001 5 1 no 0.094 0 0
1 24 GLN QB 44 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.021 0 0
1 24 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 GLU QB 25 no 100.0 99.9 1.342 1.343 0.001 8 1 no 0.094 0 0
1 26 GLU QG 59 no 30.0 68.3 0.002 0.003 0.001 4 0 no 0.051 0 0
1 27 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 27 LEU QD 74 no 90.0 100.0 1.437 1.437 0.000 3 2 no 0.000 0 0
1 28 TYR QB 4 no 100.0 94.8 0.771 0.814 0.042 18 1 no 0.281 0 0
1 29 GLU QB 9 no 100.0 93.6 0.170 0.181 0.012 14 3 no 0.250 0 0
1 29 GLU QG 6 no 100.0 97.4 4.713 4.837 0.124 16 3 no 0.374 0 0
1 30 LEU QB 42 no 100.0 100.0 0.193 0.193 0.000 6 0 no 0.000 0 0
1 31 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 31 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 ASN QB 51 no 70.0 99.9 0.432 0.432 0.001 5 1 no 0.072 0 0
1 32 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 34 ASN QB 73 no 50.0 100.0 0.312 0.312 0.000 3 2 no 0.000 0 0
1 35 GLU QB 45 no 90.0 94.8 0.679 0.716 0.037 6 2 no 0.307 0 0
1 35 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 36 LYS QB 41 no 100.0 94.9 0.443 0.467 0.024 6 0 no 0.218 0 0
1 36 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 SER QB 8 no 100.0 96.7 1.063 1.100 0.037 15 3 no 0.344 0 0
1 39 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 39 LEU QD 23 no 100.0 96.8 1.399 1.446 0.047 9 3 no 0.305 0 0
1 41 LYS QB 49 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.109 0 0
1 41 LYS QD 70 no 50.0 99.9 0.208 0.208 0.000 3 1 no 0.040 0 0
1 41 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 LEU QB 3 no 100.0 99.6 2.106 2.113 0.007 19 6 no 0.133 0 0
1 42 LEU QD 10 no 100.0 99.2 5.738 5.784 0.047 13 7 no 0.264 0 0
1 43 VAL QG 1 no 100.0 98.8 3.769 3.814 0.044 24 4 no 0.240 0 0
1 44 SER QB 75 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.234 0 0
1 45 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 47 ASN QB 13 no 60.0 95.1 1.103 1.159 0.056 12 4 no 0.264 0 0
1 47 ASN QD 84 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.019 0 0
1 48 ILE QG 46 no 80.0 17.4 0.004 0.024 0.019 6 5 no 0.207 0 0
1 49 SER QB 47 no 40.0 98.7 0.157 0.159 0.002 5 0 no 0.145 0 0
1 50 GLN QB 17 no 100.0 80.5 0.309 0.384 0.075 11 4 no 0.393 0 0
1 50 GLN QE 36 no 40.0 99.5 0.271 0.272 0.001 7 3 no 0.102 0 0
1 50 GLN QG 16 no 100.0 0.0 0.000 0.041 0.041 11 3 no 0.433 0 0
1 51 LYS QB 57 no 80.0 68.6 0.185 0.270 0.085 4 0 no 0.464 0 0
1 51 LYS QG 83 no 90.0 96.7 0.825 0.853 0.028 1 0 no 0.352 0 0
1 52 GLN QB 28 no 50.0 61.7 0.058 0.095 0.036 8 2 no 0.337 0 0
1 52 GLN QE 80 no 100.0 95.2 0.815 0.856 0.041 2 1 no 0.321 0 0
1 52 GLN QG 54 no 100.0 96.7 2.144 2.217 0.073 5 2 no 0.336 0 0
1 54 ASP QB 19 no 100.0 92.4 0.520 0.563 0.043 10 0 no 0.356 0 0
1 55 SER QB 56 no 90.0 100.0 0.547 0.547 0.000 4 0 no 0.000 0 0
1 56 TYR QB 5 no 100.0 98.2 0.854 0.870 0.016 18 5 no 0.304 0 0
1 57 LYS QB 18 no 0.0 0.0 0.000 0.002 0.002 10 0 no 0.123 0 0
1 57 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 57 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 TYR QB 21 no 20.0 96.0 0.001 0.001 0.000 9 2 no 0.022 0 0
1 61 GLY QA 31 no 100.0 80.9 0.368 0.455 0.087 7 0 no 0.294 0 0
1 62 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 62 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 62 LYS QE 68 no 40.0 96.9 0.027 0.028 0.001 3 1 no 0.092 0 0
1 62 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 63 HIS QB 34 no 100.0 99.7 1.283 1.287 0.003 7 1 no 0.091 0 0
1 64 SER QB 55 no 70.0 96.2 0.622 0.646 0.024 4 0 no 0.265 0 0
1 65 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 GLU QG 67 no 90.0 99.5 0.567 0.570 0.003 3 1 no 0.091 0 0
1 68 GLN QB 7 no 100.0 0.0 0.000 0.040 0.040 16 6 no 0.346 0 0
1 68 GLN QE 35 no 100.0 98.2 3.458 3.519 0.062 7 3 no 0.458 0 0
1 68 GLN QG 37 no 50.0 85.2 0.101 0.119 0.018 7 4 no 0.266 0 0
1 70 VAL QG 2 no 100.0 98.8 17.423 17.640 0.217 23 4 no 0.864 0 1
1 72 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 ASN QD 53 no 90.0 98.1 0.645 0.658 0.013 5 2 no 0.285 0 0
stop_
save_
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