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 |
|
|
415864 |
2ddi   |
6963 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ddi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 41.101
_Stereo_assign_list.Total_e_high_states 179.975
_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 3 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLU QB 78 no 100.0 99.9 0.434 0.435 0.001 2 0 no 0.076 0 0
1 6 PHE QB 65 no 100.0 98.6 0.078 0.079 0.001 3 0 no 0.081 0 0
1 8 ASP QB 54 no 100.0 96.1 0.034 0.035 0.001 4 0 no 0.089 0 0
1 10 CYS QB 64 no 100.0 99.7 0.692 0.695 0.002 3 0 no 0.076 0 0
1 12 LEU QB 11 no 100.0 99.4 3.306 3.325 0.019 10 3 no 0.092 0 0
1 12 LEU QD 2 no 100.0 100.0 2.122 2.122 0.000 16 9 no 0.000 0 0
1 13 PRO QB 77 no 75.0 87.9 0.034 0.039 0.005 2 0 no 0.074 0 0
1 13 PRO QD 19 no 100.0 96.6 0.357 0.370 0.013 9 6 no 0.092 0 0
1 13 PRO QG 82 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 15 VAL QG 8 no 100.0 94.6 3.050 3.224 0.174 12 6 no 0.000 0 0
1 16 GLN QB 39 no 100.0 99.8 0.687 0.688 0.001 6 2 no 0.074 0 0
1 16 GLN QE 56 no 65.0 94.7 0.060 0.063 0.003 4 2 no 0.075 0 0
1 17 GLY QA 24 no 100.0 96.5 0.104 0.108 0.004 8 6 no 0.072 0 0
1 18 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 PRO QD 12 no 100.0 90.6 0.039 0.043 0.004 10 6 no 0.072 0 0
1 19 CYS QB 27 no 100.0 98.7 0.783 0.794 0.011 7 0 no 0.085 0 0
1 20 ARG QB 14 no 100.0 99.4 1.915 1.926 0.011 9 0 no 0.096 0 0
1 21 GLY QA 76 no 100.0 99.9 0.063 0.063 0.000 2 0 no 0.024 0 0
1 22 TRP QB 16 no 100.0 99.8 1.159 1.161 0.003 9 2 no 0.065 0 0
1 23 GLU QB 31 no 100.0 61.9 1.706 2.754 1.048 7 3 no 0.048 0 0
1 23 GLU QG 55 no 100.0 7.5 0.113 1.502 1.390 4 2 no 0.085 0 0
1 24 PRO QB 67 no 90.0 99.8 0.012 0.012 0.000 3 1 no 0.022 0 0
1 24 PRO QD 63 no 85.0 62.2 0.002 0.002 0.001 3 0 no 0.065 0 0
1 24 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QB 15 no 100.0 99.7 0.620 0.622 0.002 9 2 no 0.066 0 0
1 25 ARG QD 22 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.061 0 0
1 25 ARG QG 30 no 100.0 67.4 0.437 0.647 0.211 7 2 no 0.024 0 0
1 26 TRP QB 10 no 100.0 99.9 1.226 1.227 0.001 10 0 no 0.055 0 0
1 28 TYR QB 41 no 35.0 24.5 0.042 0.173 0.131 6 4 no 0.083 0 0
1 28 TYR QD 40 no 65.0 38.8 2.431 6.267 3.836 6 3 yes 3.324 13 13
1 28 TYR QE 38 no 65.0 38.2 6.128 16.047 9.919 6 2 yes 4.224 47 51
1 29 SER QB 4 no 100.0 97.6 0.810 0.830 0.020 13 6 no 0.094 0 0
1 30 PRO QB 66 no 100.0 79.5 3.350 4.216 0.866 3 1 no 0.065 0 0
1 30 PRO QG 68 no 100.0 20.9 4.264 20.422 16.158 3 2 no 0.054 0 0
1 31 LEU QB 53 no 100.0 91.8 0.052 0.057 0.005 4 0 no 0.076 0 0
1 31 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QB 9 no 100.0 98.4 0.968 0.984 0.016 11 4 no 0.082 0 0
1 32 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 33 GLN QB 62 no 100.0 100.0 0.269 0.269 0.000 3 0 no 0.003 0 0
1 33 GLN QG 61 no 90.0 94.2 0.108 0.115 0.007 3 0 no 0.102 0 0
1 34 GLN QB 52 no 100.0 98.9 0.576 0.582 0.006 4 0 no 0.089 0 0
1 34 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 CYS QB 50 no 100.0 99.5 1.288 1.295 0.007 4 0 no 0.078 0 0
1 36 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 PRO QB 74 no 90.0 99.7 0.002 0.002 0.000 2 0 no 0.080 0 0
1 37 PRO QD 42 no 100.0 99.8 1.564 1.567 0.003 5 0 no 0.072 0 0
1 37 PRO QG 80 no 100.0 99.8 1.471 1.475 0.003 1 0 no 0.068 0 0
1 38 PHE QB 13 no 100.0 100.0 1.022 1.022 0.000 9 0 no 0.000 0 0
1 39 VAL QG 1 no 100.0 100.0 4.068 4.068 0.000 17 3 no 0.000 0 0
1 40 TYR QB 6 no 100.0 97.3 0.536 0.551 0.015 12 3 no 0.082 0 0
1 40 TYR QD 18 yes 95.0 97.0 10.163 10.482 0.319 9 4 yes 2.086 2 3
1 40 TYR QE 5 yes 95.0 93.1 64.348 69.112 4.764 13 12 yes 4.367 10 11
1 41 GLY QA 26 no 100.0 99.6 1.613 1.619 0.006 7 0 no 0.084 0 0
1 42 GLY QA 43 no 100.0 86.1 2.778 3.227 0.449 5 4 no 0.024 0 0
1 43 CYS QB 49 no 90.0 100.0 0.118 0.118 0.000 4 0 no 0.015 0 0
1 44 GLU QB 37 no 100.0 99.9 0.807 0.808 0.001 6 2 no 0.064 0 0
1 44 GLU QG 48 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.086 0 0
1 45 GLY QA 32 no 100.0 19.5 0.373 1.914 1.541 7 4 no 0.069 0 0
1 46 ASN QB 23 no 100.0 96.1 0.179 0.187 0.007 8 3 no 0.091 0 0
1 46 ASN QD 44 no 100.0 99.6 1.459 1.465 0.007 5 5 no 0.085 0 0
1 47 GLY QA 73 no 100.0 100.0 0.034 0.034 0.000 2 0 no 0.000 0 0
1 48 ASN QB 28 no 35.0 76.2 0.022 0.029 0.007 7 1 no 0.084 0 0
1 48 ASN QD 17 no 100.0 99.9 7.888 7.899 0.011 9 4 no 0.084 0 0
1 49 ASN QB 21 no 65.0 97.7 0.028 0.029 0.001 8 0 no 0.066 0 0
1 49 ASN QD 84 no 5.0 100.0 0.053 0.053 0.000 1 1 no 0.000 0 0
1 50 PHE QB 20 no 100.0 92.5 0.228 0.247 0.018 8 0 no 0.096 0 0
1 51 HIS QB 47 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.096 0 0
1 52 SER QB 35 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.092 0 0
1 53 ARG QB 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.061 0 0
1 53 ARG QD 3 no 100.0 88.7 0.133 0.150 0.017 14 4 no 0.098 0 0
1 53 ARG QG 25 no 85.0 87.3 0.048 0.055 0.007 7 0 no 0.094 0 0
1 54 GLU QB 46 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.097 0 0
1 54 GLU QG 34 no 95.0 98.9 0.078 0.079 0.001 6 0 no 0.089 0 0
1 56 CYS QB 33 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.095 0 0
1 57 GLU QB 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.077 0 0
1 57 GLU QG 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 60 CYS QB 59 no 100.0 99.3 0.539 0.543 0.004 3 0 no 0.077 0 0
1 61 PRO QD 58 no 95.0 90.4 0.002 0.002 0.000 3 0 no 0.073 0 0
1 62 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 65 HIS QB 69 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.093 0 0
stop_
save_
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