NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378229 |
1h0z   |
5551 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1h0z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 14.5
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 16.1
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 32.833
_Stereo_assign_list.Total_e_high_states 67.759
_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 GLY QA 45 no 57.1 32.3 0.013 0.040 0.027 3 0 no 0.362 0 0
1 4 LYS QD 62 no 61.9 48.6 0.087 0.180 0.092 1 0 yes 1.040 1 2
1 7 SER QB 17 no 81.0 76.8 0.299 0.389 0.090 7 0 no 0.803 0 3
1 8 TYR QB 16 yes 100.0 100.0 0.186 0.186 0.000 7 0 no 0.000 0 0
1 11 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 12 CYS QB 7 no 100.0 100.0 1.745 1.745 0.000 13 2 no 0.021 0 0
1 13 ASN QB 13 no 100.0 98.4 0.372 0.378 0.006 8 0 no 0.102 0 0
1 13 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 14 GLU QB 23 no 42.9 24.6 0.047 0.192 0.145 6 0 no 0.790 0 7
1 15 TYR QB 6 no 100.0 63.7 0.877 1.376 0.499 14 8 no 0.013 0 0
1 16 ARG QB 15 yes 100.0 100.0 0.522 0.522 0.000 7 0 no 0.000 0 0
1 16 ARG QG 32 no 95.2 98.5 0.004 0.004 0.000 5 0 no 0.173 0 0
1 18 LEU QB 20 yes 100.0 83.8 2.080 2.482 0.401 7 3 no 0.028 0 0
1 18 LEU QD 5 no 42.9 18.9 1.044 5.518 4.475 16 2 yes 1.967 35 46
1 19 VAL QG 1 no 61.9 49.8 8.577 17.217 8.640 49 17 yes 1.969 75 125
1 20 ARG QD 47 no 47.6 45.9 0.797 1.736 0.938 3 1 no 0.937 0 4
1 20 ARG QG 25 no 66.7 56.9 0.091 0.159 0.069 6 1 no 0.897 0 1
1 21 ASN QB 14 no 71.4 77.7 0.393 0.506 0.113 8 4 no 0.592 0 6
1 21 ASN QD 28 no 95.2 82.8 0.779 0.940 0.161 6 5 no 0.897 0 7
1 22 GLY QA 19 no 100.0 6.3 0.078 1.231 1.153 7 2 no 0.293 0 0
1 23 LYS QB 37 no 81.0 41.7 0.012 0.030 0.017 4 0 no 0.334 0 0
1 23 LYS QG 46 no 38.1 2.9 0.024 0.832 0.809 3 1 yes 1.728 5 12
1 24 LEU QB 34 no 85.7 100.0 0.394 0.394 0.000 5 3 no 0.000 0 0
1 24 LEU QD 2 no 57.1 31.6 3.287 10.394 7.107 48 18 yes 1.916 74 140
1 26 CYS QB 55 no 71.4 87.7 0.115 0.131 0.016 2 0 no 0.325 0 0
1 29 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QB 35 no 47.6 22.3 0.030 0.136 0.106 5 4 no 0.606 0 6
1 30 ASN QD 27 no 100.0 0.0 0.000 0.136 0.136 6 4 no 0.606 0 6
1 31 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ILE QG 44 yes 100.0 100.0 0.165 0.165 0.000 3 0 no 0.000 0 0
1 34 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QE 58 no 100.0 0.0 0.000 0.424 0.424 2 2 no 0.000 0 0
1 34 GLN QG 51 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.189 0 0
1 35 GLY QA 10 no 100.0 100.0 1.634 1.634 0.000 11 4 no 0.018 0 0
1 36 PRO QB 43 yes 100.0 100.0 0.155 0.155 0.000 3 0 no 0.000 0 0
1 36 PRO QD 21 yes 100.0 100.0 0.215 0.215 0.000 7 4 no 0.000 0 0
1 37 ASP QB 60 no 90.5 97.3 1.164 1.196 0.032 1 0 no 0.682 0 1
1 38 GLY QA 36 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.101 0 0
1 40 VAL QG 12 yes 90.5 85.0 5.169 6.083 0.914 9 2 yes 2.396 4 5
1 41 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.012 0 0
1 43 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 43 ASN QD 9 no 100.0 99.8 0.340 0.340 0.001 11 4 no 0.063 0 0
1 45 CYS QB 8 no 52.4 50.0 0.407 0.813 0.406 11 4 no 0.319 0 0
1 47 MET QB 30 no 95.2 98.8 0.180 0.182 0.002 5 0 no 0.076 0 0
1 47 MET QG 42 no 71.4 48.5 0.135 0.278 0.143 3 0 yes 1.046 1 4
1 48 CYS QB 3 yes 100.0 64.0 1.737 2.715 0.979 22 9 yes 1.137 3 10
1 49 GLU QG 33 no 61.9 10.8 0.280 2.582 2.302 5 2 yes 1.601 8 8
1 50 VAL QG 4 no 33.3 14.0 0.419 2.996 2.577 16 2 yes 2.054 21 40
1 51 PHE QB 41 yes 100.0 100.0 0.195 0.195 0.000 3 0 no 0.000 0 0
1 52 PHE QB 11 no 100.0 96.2 0.084 0.087 0.003 10 4 no 0.101 0 0
1 53 GLN QB 18 no 100.0 0.0 0.000 0.001 0.001 7 2 no 0.040 0 0
1 53 GLN QE 29 no 100.0 99.8 0.571 0.572 0.001 6 6 no 0.119 0 0
1 53 GLN QG 57 no 42.9 25.7 0.000 0.001 0.001 2 2 no 0.119 0 0
1 55 GLU QG 40 no 23.8 100.0 0.129 0.129 0.000 3 0 no 0.000 0 0
1 57 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 58 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 59 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 38 no 4.8 61.1 0.012 0.020 0.008 3 0 no 0.168 0 0
1 62 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 GLU QB 22 no 71.4 70.8 0.078 0.110 0.032 6 0 no 0.337 0 0
1 65 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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