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 |
|
|
607463 |
5lci   |
34013 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lci
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.164
_Stereo_assign_list.Total_e_high_states 107.605
_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 17 PRO QB 80 no 30.0 100.0 0.002 0.002 0.000 1 0 no 0.001 0 0
1 18 VAL QG 18 no 100.0 99.9 2.755 2.757 0.001 9 0 no 0.076 0 0
1 19 GLU QB 44 no 100.0 98.3 0.187 0.190 0.003 5 0 no 0.103 0 0
1 19 GLU QG 22 no 85.0 99.6 1.473 1.479 0.006 8 1 no 0.114 0 0
1 22 ILE QG 71 no 10.0 73.3 0.004 0.006 0.002 2 0 no 0.145 0 0
1 23 ARG QD 65 no 85.0 98.7 0.239 0.243 0.003 3 1 no 0.127 0 0
1 23 ARG QG 61 no 65.0 95.9 0.068 0.071 0.003 3 0 no 0.149 0 0
1 25 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 LEU QB 53 no 95.0 99.8 0.480 0.481 0.001 4 1 no 0.142 0 0
1 26 LEU QD 3 no 100.0 100.0 16.643 16.646 0.004 16 1 no 0.073 0 0
1 27 GLU QB 52 no 80.0 99.9 0.846 0.847 0.001 4 0 no 0.093 0 0
1 27 GLU QG 51 no 15.0 57.3 0.003 0.005 0.002 4 0 no 0.120 0 0
1 28 GLU QB 70 no 20.0 23.6 0.001 0.003 0.003 2 0 no 0.213 0 0
1 28 GLU QG 60 no 90.0 98.5 0.310 0.315 0.005 3 0 no 0.167 0 0
1 30 LEU QB 32 no 5.0 86.4 0.004 0.005 0.001 7 2 no 0.035 0 0
1 30 LEU QD 4 no 100.0 98.8 8.075 8.174 0.098 16 3 no 0.686 0 3
1 31 SER QB 59 no 55.0 84.2 0.006 0.007 0.001 3 0 no 0.082 0 0
1 32 PRO QB 82 no 100.0 99.9 1.372 1.373 0.001 1 1 no 0.069 0 0
1 32 PRO QD 24 no 100.0 100.0 5.916 5.917 0.001 8 3 no 0.043 0 0
1 33 GLU QB 19 no 95.0 99.7 1.453 1.458 0.005 9 3 no 0.110 0 0
1 33 GLU QG 39 no 50.0 69.2 0.029 0.042 0.013 6 3 no 0.207 0 0
1 34 VAL QG 1 no 100.0 99.3 5.486 5.523 0.037 35 11 no 0.207 0 0
1 35 LEU QB 58 no 25.0 98.7 0.000 0.000 0.000 3 0 no 0.010 0 0
1 35 LEU QD 14 no 100.0 99.9 2.746 2.749 0.004 10 1 no 0.138 0 0
1 36 GLU QB 50 no 95.0 41.2 0.005 0.013 0.008 4 0 no 0.151 0 0
1 36 GLU QG 46 no 100.0 99.8 0.901 0.903 0.002 5 1 no 0.084 0 0
1 37 LEU QB 23 no 100.0 99.8 1.121 1.123 0.002 8 2 no 0.081 0 0
1 37 LEU QD 30 no 100.0 99.8 1.638 1.642 0.004 7 1 no 0.141 0 0
1 38 ARG QB 64 no 5.0 100.0 0.002 0.002 0.000 3 1 no 0.000 0 0
1 38 ARG QD 63 no 65.0 99.9 0.168 0.168 0.000 3 1 no 0.022 0 0
1 39 ASN QB 9 no 95.0 99.5 0.811 0.815 0.004 11 1 no 0.116 0 0
1 39 ASN QD 31 no 100.0 99.9 1.566 1.567 0.001 7 2 no 0.060 0 0
1 40 GLU QG 43 no 5.0 5.7 0.000 0.000 0.000 5 0 no 0.016 0 0
1 43 GLY QA 69 no 100.0 99.7 0.424 0.425 0.001 2 0 no 0.086 0 0
1 44 HIS QB 26 no 95.0 99.2 0.239 0.241 0.002 8 4 no 0.076 0 0
1 46 VAL QG 6 no 95.0 100.0 0.384 0.384 0.000 14 8 no 0.027 0 0
1 50 SER QB 25 no 65.0 100.0 1.068 1.068 0.000 8 4 no 0.027 0 0
1 51 GLU QB 81 no 5.0 77.0 0.001 0.001 0.000 1 1 no 0.060 0 0
1 53 HIS QB 8 no 100.0 69.0 1.511 2.191 0.680 12 0 yes 1.842 6 11
1 54 PHE QB 16 no 50.0 93.1 0.104 0.111 0.008 10 2 no 0.170 0 0
1 55 ARG QD 49 no 70.0 99.8 0.890 0.892 0.002 4 0 no 0.102 0 0
1 56 VAL QG 15 no 100.0 100.0 11.586 11.589 0.004 10 2 no 0.096 0 0
1 58 VAL QG 7 no 70.0 99.6 2.933 2.944 0.011 13 0 no 0.164 0 0
1 59 VAL QG 17 no 70.0 99.9 2.340 2.341 0.002 10 6 no 0.099 0 0
1 60 SER QB 13 no 100.0 100.0 3.910 3.910 0.001 10 1 no 0.069 0 0
1 62 ARG QB 27 no 100.0 99.4 0.305 0.307 0.002 7 0 no 0.104 0 0
1 63 PHE QB 38 no 100.0 93.8 0.003 0.003 0.000 6 1 no 0.075 0 0
1 64 GLU QB 68 no 90.0 82.9 0.004 0.004 0.001 2 0 no 0.111 0 0
1 65 GLY QA 72 no 40.0 97.7 0.023 0.024 0.001 2 1 no 0.074 0 0
1 66 LEU QB 21 no 45.0 93.0 0.413 0.444 0.031 8 1 no 0.200 0 0
1 66 LEU QD 5 no 100.0 87.2 5.976 6.856 0.880 14 3 yes 1.501 8 14
1 67 SER QB 57 no 90.0 100.0 1.392 1.392 0.000 3 0 no 0.045 0 0
1 69 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 GLN QE 48 no 15.0 98.9 0.115 0.116 0.001 4 0 no 0.069 0 0
1 72 HIS QB 11 no 100.0 99.8 3.335 3.342 0.007 10 0 no 0.134 0 0
1 73 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 LEU QB 37 no 70.0 81.6 0.008 0.010 0.002 6 1 no 0.092 0 0
1 74 LEU QD 29 yes 80.0 77.1 0.314 0.407 0.093 7 1 yes 1.033 1 2
1 75 VAL QG 20 no 80.0 95.2 0.008 0.009 0.000 8 0 no 0.034 0 0
1 76 HIS QB 36 no 100.0 100.0 0.152 0.152 0.000 6 0 no 0.010 0 0
1 79 LEU QB 34 no 100.0 99.6 1.900 1.907 0.007 7 3 no 0.135 0 0
1 79 LEU QD 10 no 65.0 99.6 3.864 3.878 0.014 11 4 no 0.155 0 0
1 82 GLU QB 47 no 55.0 48.4 0.056 0.116 0.060 4 0 no 0.291 0 0
1 82 GLU QG 28 no 95.0 94.4 0.118 0.125 0.007 7 1 no 0.183 0 0
1 83 LEU QB 35 yes 95.0 61.8 0.141 0.229 0.087 6 0 no 0.798 0 2
1 83 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLY QA 76 no 10.0 36.3 0.001 0.004 0.002 1 0 no 0.095 0 0
1 86 PRO QB 75 no 100.0 96.6 0.654 0.677 0.023 1 0 no 0.190 0 0
1 86 PRO QD 56 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.042 0 0
1 87 VAL QG 42 no 100.0 99.2 0.327 0.329 0.003 5 0 no 0.089 0 0
1 88 HIS QB 41 no 35.0 99.6 1.030 1.034 0.004 5 0 no 0.104 0 0
1 90 LEU QB 54 no 95.0 88.7 0.011 0.012 0.001 4 3 no 0.140 0 0
1 90 LEU QD 33 no 95.0 100.0 1.706 1.707 0.001 7 3 no 0.044 0 0
1 92 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QB 12 no 25.0 82.7 0.012 0.014 0.002 10 1 no 0.077 0 0
1 95 ARG QD 45 no 80.0 99.9 0.570 0.571 0.001 5 1 no 0.056 0 0
1 97 PRO QD 40 no 75.0 100.0 0.217 0.217 0.000 5 0 no 0.033 0 0
1 100 TRP QB 2 no 100.0 99.7 1.843 1.848 0.005 18 5 no 0.101 0 0
1 101 ARG QD 55 no 90.0 99.9 1.150 1.151 0.001 3 0 no 0.051 0 0
1 101 ARG QG 62 no 10.0 95.8 0.095 0.099 0.004 3 1 no 0.124 0 0
1 103 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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