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 |
|
|
601279 |
2myx   |
25461 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myx
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.280
_Stereo_assign_list.Total_e_high_states 143.779
_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 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 13 LEU QD 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.098 0 0
1 18 ARG QB 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 20 ASN QD 53 no 100.0 99.1 0.699 0.705 0.006 5 0 no 0.104 0 0
1 22 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 23 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 PRO QB 61 no 100.0 100.0 0.822 0.822 0.000 3 0 no 0.036 0 0
1 24 PRO QD 57 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.067 0 0
1 25 VAL QG 14 no 100.0 0.0 0.000 0.005 0.005 20 4 no 0.083 0 0
1 28 GLN QB 51 no 100.0 100.0 0.485 0.485 0.000 6 2 no 0.000 0 0
1 28 GLN QE 45 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.066 0 0
1 29 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 30 VAL QG 32 no 100.0 0.0 0.000 0.011 0.011 14 4 no 0.086 0 0
1 31 GLU QG 15 no 100.0 99.3 2.478 2.494 0.016 20 8 no 0.086 0 0
1 33 VAL QG 12 no 0.0 0.0 0.000 0.006 0.006 22 8 no 0.089 0 0
1 34 GLN QB 26 no 100.0 99.7 2.124 2.131 0.007 16 5 no 0.083 0 0
1 34 GLN QE 9 no 100.0 99.9 6.022 6.025 0.004 23 10 no 0.067 0 0
1 34 GLN QG 24 no 100.0 99.9 1.861 1.863 0.003 16 2 no 0.061 0 0
1 35 ASN QB 23 no 100.0 100.0 6.138 6.138 0.001 16 2 no 0.046 0 0
1 35 ASN QD 18 no 100.0 99.5 3.565 3.584 0.019 19 6 no 0.108 0 0
1 36 LEU QB 11 no 100.0 99.9 5.185 5.189 0.004 22 8 no 0.070 0 0
1 36 LEU QD 46 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.087 0 0
1 38 PRO QB 60 no 100.0 99.9 0.911 0.912 0.001 3 0 no 0.065 0 0
1 38 PRO QD 36 no 100.0 99.9 1.833 1.836 0.003 11 0 no 0.077 0 0
1 39 ASN QD 50 no 100.0 99.3 0.916 0.922 0.006 6 2 no 0.076 0 0
1 40 LEU QB 4 no 100.0 99.9 4.281 4.285 0.004 25 12 no 0.074 0 0
1 40 LEU QD 1 no 100.0 99.9 34.382 34.409 0.027 50 20 no 0.090 0 0
1 41 HIS QB 17 no 100.0 99.8 2.895 2.902 0.007 19 4 no 0.068 0 0
1 42 PRO QD 44 no 100.0 99.6 2.550 2.560 0.010 8 2 no 0.070 0 0
1 43 GLU QB 33 no 100.0 99.7 2.154 2.161 0.007 14 5 no 0.078 0 0
1 44 GLN QB 7 no 100.0 99.8 2.775 2.781 0.006 24 13 no 0.073 0 0
1 44 GLN QE 3 no 100.0 99.6 4.040 4.057 0.017 29 14 no 0.088 0 0
1 44 GLN QG 13 no 100.0 100.0 2.539 2.540 0.001 21 7 no 0.068 0 0
1 45 ILE QG 5 no 100.0 99.9 5.737 5.741 0.004 24 6 no 0.067 0 0
1 47 TYR QB 27 no 100.0 99.7 1.399 1.403 0.005 15 4 no 0.064 0 0
1 48 SER QB 39 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.049 0 0
1 49 LEU QB 6 no 100.0 100.0 5.625 5.627 0.002 24 8 no 0.063 0 0
1 49 LEU QD 2 no 100.0 0.0 0.000 0.014 0.014 30 12 no 0.091 0 0
1 50 GLU QB 19 no 100.0 99.9 4.901 4.907 0.005 18 2 no 0.072 0 0
1 50 GLU QG 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 51 ASN QB 30 no 100.0 100.0 4.895 4.896 0.002 14 1 no 0.059 0 0
1 51 ASN QD 35 no 100.0 99.9 3.416 3.418 0.002 12 3 no 0.062 0 0
1 53 GLY QA 40 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.089 0 0
1 54 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 55 VAL QG 22 no 100.0 0.0 0.000 0.008 0.008 16 0 no 0.099 0 0
1 56 GLU QG 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.065 0 0
1 57 GLU QB 21 no 100.0 99.9 5.267 5.270 0.003 16 0 no 0.066 0 0
1 59 VAL QG 25 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.085 0 0
1 60 GLU QB 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 60 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QB 31 no 100.0 99.8 2.173 2.177 0.005 14 3 no 0.077 0 0
1 61 ARG QD 20 no 100.0 98.9 0.684 0.691 0.008 18 3 no 0.069 0 0
1 61 ARG QG 29 no 100.0 99.8 2.101 2.105 0.004 14 1 no 0.070 0 0
1 62 TYR QB 8 no 100.0 99.8 3.390 3.396 0.006 23 4 no 0.070 0 0
1 63 LEU QB 38 no 100.0 99.8 1.108 1.111 0.003 10 0 no 0.071 0 0
1 64 ARG QB 42 no 100.0 99.9 1.327 1.328 0.001 9 0 no 0.076 0 0
1 64 ARG QG 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 65 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 68 PHE QB 28 no 100.0 100.0 0.899 0.899 0.000 15 11 no 0.057 0 0
1 69 SER QB 43 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.073 0 0
1 70 PHE QB 34 no 100.0 99.9 3.027 3.030 0.004 14 8 no 0.060 0 0
1 71 PRO QB 37 no 100.0 99.9 2.486 2.488 0.002 11 4 no 0.060 0 0
1 71 PRO QD 10 no 100.0 99.8 1.318 1.321 0.003 23 13 no 0.060 0 0
1 71 PRO QG 41 no 100.0 100.0 2.928 2.929 0.001 10 5 no 0.074 0 0
1 72 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 PHE QB 16 no 100.0 99.8 2.164 2.168 0.004 20 12 no 0.073 0 0
1 75 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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