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 |
|
|
445433 |
2kjv   |
16344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.467
_Stereo_assign_list.Total_e_high_states 22.224
_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 TYR QB 35 no 10.0 82.1 0.157 0.191 0.034 4 0 no 0.374 0 0
1 7 ASN QB 34 no 95.0 96.7 0.000 0.000 0.000 4 0 no 0.058 0 0
1 7 ASN QD 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 8 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 4 no 85.0 99.8 0.676 0.677 0.001 7 0 no 0.102 0 0
1 10 LEU QB 33 no 65.0 96.7 0.123 0.127 0.004 4 0 no 0.141 0 0
1 11 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QB 32 no 25.0 99.1 0.023 0.024 0.000 4 0 no 0.047 0 0
1 13 ASN QD 72 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.019 0 0
1 14 LEU QD 5 no 100.0 99.8 0.871 0.872 0.002 7 2 no 0.075 0 0
1 15 ASP QB 20 no 100.0 100.0 1.722 1.722 0.000 5 0 no 0.012 0 0
1 16 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QB 10 no 100.0 100.0 1.637 1.637 0.000 6 0 no 0.008 0 0
1 18 GLN QE 73 no 90.0 100.0 0.102 0.102 0.000 1 1 no 0.000 0 0
1 18 GLN QG 11 no 100.0 100.0 0.509 0.509 0.000 6 1 no 0.005 0 0
1 19 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QD 43 no 95.0 100.0 1.566 1.566 0.000 3 0 no 0.000 0 0
1 21 LEU QB 42 no 100.0 99.7 0.774 0.776 0.002 3 0 no 0.081 0 0
1 21 LEU QD 9 no 100.0 100.0 1.241 1.241 0.000 6 0 no 0.015 0 0
1 22 GLU QG 8 no 80.0 99.6 0.363 0.364 0.001 6 0 no 0.085 0 0
1 25 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 27 GLN QB 36 no 95.0 100.0 0.419 0.419 0.000 4 2 no 0.037 0 0
1 27 GLN QE 22 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.004 0 0
1 30 LEU QD 19 no 70.0 91.1 0.602 0.661 0.059 5 0 no 0.329 0 0
1 31 GLU QB 18 no 5.0 1.0 0.000 0.007 0.007 5 0 no 0.245 0 0
1 31 GLU QG 31 no 95.0 100.0 0.633 0.633 0.000 4 0 no 0.049 0 0
1 32 ASN QB 17 no 50.0 95.9 0.033 0.034 0.001 5 0 no 0.067 0 0
1 32 ASN QD 71 no 80.0 100.0 0.033 0.033 0.000 1 0 no 0.000 0 0
1 33 TYR QB 41 no 45.0 12.4 0.006 0.046 0.040 3 0 no 0.300 0 0
1 34 GLY QA 30 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.257 0 0
1 36 ARG QB 57 no 100.0 94.2 0.867 0.920 0.053 2 0 no 0.308 0 0
1 38 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LEU QD 7 no 95.0 100.0 2.709 2.711 0.001 6 0 no 0.155 0 0
1 44 GLY QA 55 no 95.0 100.0 0.563 0.563 0.000 2 0 no 0.020 0 0
1 46 ARG QB 68 no 10.0 22.1 0.000 0.001 0.000 1 0 no 0.091 0 0
1 46 ARG QG 40 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.054 0 0
1 47 ARG QG 54 no 75.0 100.0 0.512 0.512 0.000 2 0 no 0.023 0 0
1 52 ILE QG 53 no 45.0 97.2 0.248 0.255 0.007 2 0 no 0.357 0 0
1 55 ASP QB 67 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 57 GLN QB 21 no 60.0 99.9 0.166 0.166 0.000 5 1 no 0.037 0 0
1 57 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 58 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 TYR QB 29 no 10.0 99.6 0.103 0.103 0.000 4 0 no 0.055 0 0
1 60 PHE QB 51 no 5.0 34.6 0.000 0.001 0.000 2 0 no 0.081 0 0
1 61 LEU QB 50 no 70.0 99.2 0.273 0.275 0.002 2 0 no 0.111 0 0
1 62 TRP QB 6 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.075 0 0
1 63 TYR QB 28 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.182 0 0
1 64 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 GLN QG 49 no 50.0 100.0 0.076 0.076 0.000 2 0 no 0.018 0 0
1 65 VAL QG 1 no 35.0 78.2 0.139 0.178 0.039 10 0 no 0.236 0 0
1 69 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 VAL QG 26 no 100.0 98.9 0.920 0.930 0.010 4 0 no 0.127 0 0
1 73 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.007 0 0
1 74 ASP QB 16 no 75.0 97.3 0.145 0.149 0.004 5 0 no 0.109 0 0
1 75 LEU QD 15 no 100.0 92.4 1.034 1.119 0.085 5 0 no 0.378 0 0
1 77 ARG QG 38 no 85.0 99.1 0.214 0.216 0.002 3 0 no 0.106 0 0
1 79 LEU QD 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 81 ILE QG 14 no 55.0 99.4 0.104 0.105 0.001 5 0 no 0.062 0 0
1 82 ARG QB 3 no 30.0 80.6 0.218 0.270 0.052 8 0 no 0.277 0 0
1 84 ASN QB 12 no 100.0 99.8 0.221 0.221 0.000 6 2 no 0.051 0 0
1 84 ASN QD 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.051 0 0
1 85 VAL QG 2 no 100.0 99.3 0.924 0.931 0.007 8 0 no 0.129 0 0
1 87 ARG QB 48 no 55.0 99.3 0.234 0.236 0.002 2 0 no 0.079 0 0
1 88 VAL QG 24 no 60.0 100.0 0.388 0.388 0.000 4 0 no 0.034 0 0
1 89 MET QB 37 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.057 0 0
1 93 SER QB 23 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 94 GLN QB 47 no 80.0 100.0 0.209 0.209 0.000 2 0 no 0.036 0 0
1 94 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 96 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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