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 |
|
|
368879 |
1azk   |
4059 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1azk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 26.7
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 53.3
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 38.267
_Stereo_assign_list.Total_e_high_states 79.075
_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 2 GLN QB 20 no 73.7 20.5 0.065 0.316 0.251 10 6 no 0.866 0 3
1 2 GLN QE 27 no 84.2 61.3 0.206 0.337 0.131 8 6 yes 1.085 1 4
1 2 GLN QG 10 no 31.6 7.9 0.057 0.722 0.665 13 8 yes 2.077 2 13
1 3 SER QB 44 no 26.3 42.0 0.070 0.166 0.096 3 0 no 0.762 0 5
1 4 HIS QB 22 yes 89.5 65.2 3.248 4.983 1.734 9 0 yes 2.347 13 19
1 5 TYR QB 16 no 94.7 71.0 0.137 0.193 0.056 10 1 no 0.387 0 0
1 6 GLY QA 41 yes 100.0 99.9 0.110 0.111 0.000 4 0 no 0.036 0 0
1 7 GLN QB 4 yes 100.0 98.4 0.552 0.561 0.009 14 7 no 0.107 0 0
1 7 GLN QE 1 no 100.0 79.1 9.357 11.831 2.474 16 12 yes 2.140 14 34
1 7 GLN QG 5 no 100.0 75.5 1.101 1.458 0.357 14 8 no 0.582 0 4
1 8 CYS QB 30 no 78.9 4.4 0.000 0.004 0.004 6 2 no 0.000 0 0
1 9 GLY QA 40 no 31.6 9.4 0.016 0.175 0.158 4 0 yes 1.098 1 3
1 10 GLY QA 45 no 31.6 5.3 0.071 1.350 1.279 3 1 yes 1.862 6 13
1 11 ILE QG 15 no 78.9 40.5 0.176 0.434 0.258 10 0 no 0.895 0 1
1 12 GLY QA 39 no 89.5 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 13 TYR QB 13 yes 94.7 67.4 0.164 0.243 0.079 11 4 no 0.690 0 3
1 14 SER QB 38 no 47.4 23.5 0.025 0.107 0.082 4 0 no 0.591 0 2
1 15 GLY QA 37 no 63.2 7.3 0.176 2.407 2.231 4 0 yes 2.346 14 17
1 16 PRO QB 23 no 94.7 61.0 0.068 0.112 0.044 9 3 no 0.660 0 1
1 16 PRO QD 35 no 78.9 87.5 0.039 0.045 0.006 5 4 no 0.150 0 0
1 16 PRO QG 42 no 84.2 69.9 0.004 0.006 0.002 4 3 no 0.150 0 0
1 18 VAL QG 28 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.202 0 0
1 19 CYS QB 7 no 73.7 56.3 2.378 4.227 1.849 13 3 yes 1.811 13 21
1 21 SER QB 43 no 68.4 3.2 0.010 0.314 0.303 3 0 yes 0.757 0 13
1 22 GLY QA 36 no 94.7 98.8 0.023 0.023 0.000 4 0 no 0.068 0 0
1 25 CYS QB 29 yes 94.7 11.8 0.168 1.423 1.255 6 2 yes 1.233 11 24
1 26 GLN QB 34 no 68.4 14.5 0.009 0.065 0.055 5 2 no 0.543 0 1
1 26 GLN QE 33 no 78.9 21.8 0.096 0.438 0.342 6 5 yes 1.353 2 6
1 26 GLN QG 8 yes 89.5 41.9 4.473 10.674 6.200 13 6 yes 1.939 11 26
1 27 VAL QG 26 yes 100.0 57.1 0.787 1.378 0.591 8 0 yes 0.931 0 18
1 28 LEU QB 31 no 73.7 52.7 0.419 0.794 0.376 6 3 yes 1.221 2 27
1 28 LEU QD 17 no 68.4 55.6 0.452 0.812 0.360 10 3 yes 1.772 6 12
1 29 ASN QB 25 no 68.4 19.5 0.211 1.085 0.874 9 7 yes 1.270 17 19
1 29 ASN QD 19 no 100.0 86.0 2.747 3.193 0.446 10 6 yes 1.125 1 12
1 30 PRO QB 9 no 68.4 58.4 0.223 0.381 0.158 13 7 no 0.353 0 0
1 30 PRO QD 3 no 47.4 4.5 0.059 1.311 1.252 15 10 yes 1.316 10 27
1 30 PRO QG 21 yes 100.0 91.2 0.126 0.138 0.012 10 8 no 0.142 0 0
1 31 TYR QB 11 no 100.0 96.5 0.821 0.851 0.030 11 0 no 0.452 0 0
1 33 SER QB 14 yes 94.7 53.8 1.688 3.136 1.448 10 0 yes 1.180 14 29
1 34 GLN QB 2 yes 94.7 29.8 1.509 5.068 3.559 15 6 yes 1.466 15 35
1 34 GLN QE 32 no 89.5 74.8 0.658 0.880 0.221 6 4 yes 1.158 2 3
1 34 GLN QG 18 no 52.6 39.3 0.419 1.068 0.648 10 6 yes 1.944 6 12
1 35 CYS QB 6 no 78.9 22.0 1.643 7.474 5.831 13 3 yes 2.714 27 48
1 36 LEU QB 24 yes 100.0 70.1 5.968 8.509 2.541 9 6 yes 1.597 5 30
1 36 LEU QD 12 yes 100.0 100.0 0.264 0.264 0.000 11 2 no 0.300 0 0
stop_
save_
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