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 |
|
|
637666 |
6hj7   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6hj7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.2
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.027
_Stereo_assign_list.Total_e_high_states 27.539
_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 PRO QB 83 no 45.0 92.6 0.047 0.051 0.004 1 0 no 0.194 0 0
1 2 ASP QB 72 no 25.0 67.1 0.010 0.014 0.005 2 0 no 0.224 0 0
1 3 LEU QB 36 no 5.0 0.1 0.000 0.068 0.068 3 0 no 0.662 0 2
1 3 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 35 no 95.0 99.3 0.457 0.460 0.003 3 0 no 0.141 0 0
1 7 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 TYR QB 20 no 20.0 22.6 0.006 0.028 0.021 4 0 no 0.317 0 0
1 9 LEU QB 70 no 95.0 50.4 0.023 0.046 0.023 2 0 no 0.531 0 2
1 9 LEU QD 74 no 70.0 100.0 1.515 1.515 0.000 2 1 no 0.028 0 0
1 10 HIS QB 69 no 5.0 28.2 0.005 0.017 0.012 2 0 no 0.497 0 0
1 11 ILE QG 81 no 25.0 59.9 0.030 0.050 0.020 1 0 no 0.547 0 1
1 13 GLN QB 68 no 10.0 0.2 0.000 0.029 0.029 2 0 no 0.580 0 1
1 14 GLN QB 67 no 100.0 53.9 0.002 0.004 0.002 2 0 no 0.280 0 0
1 15 GLN QE 66 yes 100.0 91.7 0.522 0.569 0.048 2 0 no 0.765 0 2
1 15 GLN QG 65 no 25.0 65.7 0.001 0.001 0.000 2 0 no 0.072 0 0
1 17 GLU QB 64 no 30.0 61.9 0.028 0.046 0.017 2 0 no 0.366 0 0
1 17 GLU QG 63 no 65.0 93.0 0.023 0.025 0.002 2 0 no 0.102 0 0
1 18 GLU QB 62 no 85.0 25.5 0.005 0.018 0.014 2 0 no 0.603 0 1
1 19 VAL QG 38 no 100.0 100.0 0.073 0.073 0.000 3 1 no 0.801 0 1
1 22 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 75 no 25.0 99.9 0.095 0.095 0.000 2 2 no 0.036 0 0
1 23 LEU QD 23 no 70.0 100.0 0.543 0.543 0.000 4 2 no 0.012 0 0
1 24 MET QB 60 no 100.0 96.8 0.100 0.103 0.003 2 0 no 0.148 0 0
1 24 MET QG 59 no 80.0 51.5 0.015 0.029 0.014 2 0 no 0.438 0 0
1 25 MET QB 19 no 50.0 3.8 0.009 0.226 0.217 4 0 no 0.723 0 5
1 25 MET QG 58 no 15.0 71.3 0.021 0.030 0.009 2 0 no 0.279 0 0
1 28 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 LYS QD 57 no 100.0 99.7 1.684 1.689 0.005 2 0 no 0.214 0 0
1 34 GLU QB 56 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 35 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 LEU QD 2 no 45.0 11.6 0.281 2.433 2.152 8 4 no 0.129 0 0
1 38 HIS QB 33 no 40.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 39 LEU QB 55 no 25.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QD 7 yes 100.0 99.5 0.139 0.140 0.001 6 3 no 0.118 0 0
1 41 TYR QB 18 no 100.0 68.3 0.658 0.962 0.305 4 0 yes 0.682 0 13
1 46 VAL QG 1 no 100.0 100.0 1.739 1.739 0.000 8 0 no 0.000 0 0
1 47 GLU QG 32 no 65.0 100.0 0.008 0.008 0.000 3 0 no 0.003 0 0
1 49 MET QB 54 no 100.0 99.7 0.065 0.065 0.000 2 0 no 0.056 0 0
1 49 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 MET QG 51 no 25.0 60.6 0.017 0.029 0.011 2 0 no 0.374 0 0
1 55 PRO QD 31 no 45.0 100.0 0.246 0.246 0.000 3 0 no 0.006 0 0
1 57 TYR QB 17 no 75.0 62.6 0.009 0.015 0.006 4 0 no 0.279 0 0
1 59 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QD 5 yes 100.0 99.9 2.170 2.173 0.003 7 2 no 0.091 0 0
1 60 LEU QB 49 no 100.0 100.0 0.129 0.129 0.000 2 0 no 0.018 0 0
1 60 LEU QD 11 no 90.0 100.0 0.209 0.209 0.000 5 2 no 0.028 0 0
1 61 ARG QB 16 no 10.0 98.9 0.011 0.011 0.000 4 0 no 0.031 0 0
1 61 ARG QD 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.139 0 0
1 61 ARG QG 79 no 25.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 ASN QB 15 no 90.0 73.4 0.028 0.038 0.010 4 0 no 0.450 0 0
1 62 ASN QD 9 no 5.0 100.0 0.034 0.034 0.000 5 0 no 0.013 0 0
1 63 TRP QB 14 no 55.0 99.9 0.009 0.009 0.000 4 0 no 0.013 0 0
1 66 GLN QB 30 no 50.0 100.0 0.014 0.014 0.000 3 0 no 0.010 0 0
1 67 GLU QB 29 no 95.0 99.3 0.134 0.135 0.001 3 0 no 0.061 0 0
1 67 GLU QG 47 no 30.0 29.5 0.008 0.028 0.020 2 0 no 0.518 0 1
1 70 ARG QB 46 no 55.0 18.7 0.011 0.057 0.046 2 0 no 0.388 0 0
1 70 ARG QD 78 no 10.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 70 ARG QG 45 no 15.0 76.0 0.003 0.004 0.001 2 0 no 0.120 0 0
1 73 LEU QB 77 no 100.0 100.0 0.127 0.127 0.000 1 0 no 0.000 0 0
1 73 LEU QD 21 no 65.0 99.9 0.548 0.549 0.001 4 1 no 0.008 0 0
1 75 VAL QG 28 no 25.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 76 LEU QB 27 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.055 0 0
1 76 LEU QD 8 yes 100.0 100.0 0.836 0.836 0.000 6 4 no 0.000 0 0
1 77 GLU QB 44 no 60.0 73.1 0.025 0.034 0.009 2 0 no 0.247 0 0
1 78 ASP QB 13 no 20.0 24.4 0.005 0.020 0.015 4 0 no 0.308 0 0
1 80 LEU QB 26 no 70.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 80 LEU QD 3 yes 95.0 13.4 0.589 4.394 3.805 8 5 no 0.118 0 0
1 83 ILE QG 25 no 100.0 100.0 0.863 0.863 0.000 3 0 no 0.023 0 0
1 85 ARG QB 22 no 75.0 91.4 0.012 0.013 0.001 4 2 no 0.130 0 0
1 85 ARG QG 43 no 15.0 78.1 0.008 0.010 0.002 2 0 no 0.126 0 0
1 86 GLU QB 24 no 100.0 95.3 0.225 0.236 0.011 3 0 no 0.397 0 0
1 87 ASP QB 42 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.231 0 0
1 88 VAL QG 6 no 80.0 99.9 0.252 0.252 0.000 7 5 no 0.036 0 0
1 89 VAL QG 4 yes 95.0 100.0 3.666 3.667 0.001 7 2 no 0.096 0 0
1 90 GLN QB 37 no 100.0 100.0 0.479 0.479 0.000 3 1 no 0.037 0 0
1 90 GLN QE 73 no 100.0 100.0 0.503 0.503 0.000 2 1 no 0.003 0 0
1 91 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 92 LEU QB 41 no 40.0 4.2 0.001 0.034 0.033 2 0 no 0.430 0 0
1 92 LEU QD 12 no 75.0 94.2 1.206 1.279 0.074 5 3 yes 1.003 1 1
1 95 PRO QB 40 no 100.0 91.2 0.000 0.000 0.000 2 0 no 0.086 0 0
1 97 GLU QB 39 no 85.0 72.3 0.001 0.001 0.000 2 0 no 0.150 0 0
1 102 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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