NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378574 |
1hdj   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hdj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 0.204
_Stereo_assign_list.Total_e_high_states 17.492
_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 LYS QB 73 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.085 0 0
1 4 ASP QB 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.083 0 0
1 5 TYR QB 8 no 100.0 99.4 0.036 0.036 0.000 12 4 no 0.049 0 0
1 6 TYR QB 22 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.095 0 0
1 7 GLN QB 34 no 100.0 88.2 0.056 0.064 0.007 6 0 no 0.099 0 0
1 7 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.077 0 0
1 9 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 14 no 0.000 0 0
1 11 LEU QD 9 no 75.0 100.0 0.082 0.082 0.000 11 1 no 0.000 0 0
1 13 ARG QD 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 16 SER QB 33 no 100.0 100.0 0.543 0.543 0.000 6 0 no 0.033 0 0
1 18 GLU QB 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.070 0 0
1 19 GLU QB 12 no 100.0 99.2 1.335 1.346 0.011 10 1 no 0.086 0 0
1 19 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 21 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 22 ARG QB 52 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.083 0 0
1 24 TYR QB 7 no 55.0 99.7 0.475 0.476 0.001 12 4 no 0.065 0 0
1 27 GLN QB 4 no 100.0 99.7 3.665 3.676 0.011 16 2 no 0.096 0 0
1 27 GLN QE 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 27 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.052 0 0
1 29 LEU QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
1 30 ARG QB 11 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.078 0 0
1 30 ARG QG 37 no 100.0 97.3 0.194 0.199 0.005 5 0 no 0.084 0 0
1 31 TYR QB 25 no 100.0 99.9 0.640 0.640 0.001 7 0 no 0.066 0 0
1 32 HIS QB 15 no 100.0 99.5 0.520 0.522 0.003 9 0 no 0.079 0 0
1 33 PRO QG 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 35 LYS QB 19 no 100.0 99.2 0.509 0.513 0.004 8 0 no 0.084 0 0
1 36 ASN QB 48 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.087 0 0
1 36 ASN QD 36 no 75.0 99.8 1.392 1.395 0.003 5 0 no 0.091 0 0
1 37 LYS QB 60 no 100.0 98.2 0.469 0.478 0.009 3 0 no 0.112 0 0
1 37 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QB 59 no 100.0 98.5 0.094 0.096 0.001 3 0 no 0.082 0 0
1 38 GLU QG 70 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.089 0 0
1 39 PRO QB 75 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.096 0 0
1 39 PRO QD 69 no 10.0 97.9 0.013 0.013 0.000 2 0 no 0.074 0 0
1 42 GLU QB 58 no 100.0 98.9 0.061 0.062 0.001 3 0 no 0.075 0 0
1 42 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QG 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 44 LYS QB 18 no 100.0 97.5 0.309 0.317 0.008 8 0 no 0.088 0 0
1 44 LYS QG 32 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.077 0 0
1 45 PHE QB 35 no 100.0 98.9 0.448 0.453 0.005 5 0 no 0.082 0 0
1 47 GLU QB 24 no 100.0 92.5 0.095 0.103 0.008 7 0 no 0.092 0 0
1 47 GLU QG 31 no 85.0 76.0 0.026 0.034 0.008 6 0 no 0.107 0 0
1 48 ILE QG 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 50 GLU QB 30 no 100.0 99.4 0.526 0.530 0.003 6 0 no 0.080 0 0
1 52 TYR QB 23 no 100.0 98.8 0.146 0.148 0.002 7 0 no 0.070 0 0
1 53 ASP QB 13 no 100.0 96.3 0.118 0.123 0.004 10 2 no 0.078 0 0
1 54 VAL QG 2 no 100.0 100.0 0.943 0.943 0.000 27 8 no 0.000 0 0
1 55 LEU QB 38 no 90.0 92.9 0.067 0.072 0.005 5 1 no 0.087 0 0
1 55 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 38 20 no 0.000 0 0
1 56 SER QB 17 no 100.0 99.7 0.120 0.120 0.000 8 0 no 0.064 0 0
1 57 ASP QB 44 no 100.0 98.0 0.074 0.076 0.002 4 0 no 0.086 0 0
1 58 PRO QD 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 59 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QG 43 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.085 0 0
1 60 LYS QB 26 no 100.0 99.4 0.361 0.363 0.002 7 3 no 0.081 0 0
1 60 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 ARG QG 16 no 100.0 98.8 0.484 0.490 0.006 8 0 no 0.099 0 0
1 62 GLU QB 29 no 100.0 97.8 0.148 0.152 0.003 6 0 no 0.078 0 0
1 62 GLU QG 28 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.081 0 0
1 63 ILE QG 42 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.067 0 0
1 65 ASP QB 41 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.078 0 0
1 66 ARG QB 6 no 95.0 98.2 0.796 0.810 0.015 12 0 no 0.093 0 0
1 66 ARG QG 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 67 TYR QB 5 no 100.0 99.6 2.267 2.275 0.009 14 4 no 0.097 0 0
1 68 GLY QA 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.084 0 0
1 69 GLU QB 64 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
1 70 GLU QB 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 70 GLU QG 62 no 25.0 97.9 0.079 0.081 0.002 2 0 no 0.076 0 0
1 71 GLY QA 57 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.097 0 0
1 72 LEU QB 39 no 100.0 99.6 0.194 0.195 0.001 4 0 no 0.064 0 0
1 72 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 73 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
stop_
save_
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