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 |
|
|
632414 |
6ahz   |
36207 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ahz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 21.9
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 21.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17.443
_Stereo_assign_list.Total_e_high_states 118.409
_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 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 LEU QD 63 no 20.0 99.8 0.002 0.002 0.000 1 0 no 0.007 0 0
1 2 LYS QE 62 no 25.0 94.9 0.054 0.057 0.003 1 0 no 0.170 0 0
1 2 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 4 LYS QD 53 no 40.0 25.5 0.004 0.014 0.010 3 3 no 0.188 0 0
1 4 LYS QE 47 no 100.0 100.0 0.010 0.010 0.000 4 4 no 0.444 0 0
1 4 LYS QG 15 no 70.0 65.6 0.049 0.074 0.025 12 7 no 0.444 0 0
1 5 LEU QB 50 yes 100.0 100.0 0.164 0.164 0.000 3 0 no 0.031 0 0
1 5 LEU QD 49 no 85.0 6.5 0.002 0.033 0.031 3 0 no 0.467 0 0
1 6 LYS QB 8 yes 90.0 68.9 0.760 1.103 0.343 15 8 yes 1.405 2 6
1 6 LYS QD 42 yes 80.0 38.8 0.349 0.901 0.552 5 2 yes 1.358 5 11
1 6 LYS QE 38 no 45.0 48.7 0.138 0.284 0.145 6 6 no 0.043 0 0
1 6 LYS QG 17 no 30.0 99.4 0.015 0.015 0.000 11 8 no 0.038 0 0
1 7 VAL QG 35 no 90.0 87.7 1.484 1.693 0.208 6 2 no 0.532 0 2
1 8 ARG QB 29 no 50.0 27.9 0.035 0.126 0.091 7 2 no 0.901 0 3
1 8 ARG QD 45 no 65.0 8.5 0.019 0.223 0.204 5 4 no 0.901 0 6
1 8 ARG QG 46 no 55.0 12.7 0.008 0.061 0.053 4 2 no 0.432 0 0
1 11 TYR QB 14 no 65.0 1.1 0.011 1.013 1.002 13 5 yes 1.203 2 13
1 12 PRO QB 10 yes 100.0 73.4 2.309 3.146 0.836 14 8 no 0.101 0 0
1 12 PRO QD 5 no 30.0 27.5 0.008 0.029 0.021 17 8 no 0.234 0 0
1 12 PRO QG 11 yes 90.0 45.4 0.450 0.990 0.541 14 9 yes 1.241 3 15
1 13 SER QB 23 no 70.0 9.4 0.036 0.383 0.347 8 1 yes 1.220 1 13
1 14 LEU QB 32 no 100.0 100.0 0.046 0.046 0.000 7 3 no 0.000 0 0
1 14 LEU QD 6 no 50.0 12.3 0.196 1.595 1.399 16 5 yes 1.678 14 16
1 15 ARG QB 41 yes 100.0 99.5 2.300 2.311 0.011 5 2 no 0.186 0 0
1 15 ARG QD 37 no 65.0 53.8 0.741 1.379 0.638 6 4 yes 0.676 0 10
1 15 ARG QG 28 no 35.0 31.7 0.022 0.071 0.048 7 2 no 0.389 0 0
1 16 LEU QB 16 no 100.0 99.0 2.687 2.714 0.027 11 4 no 0.241 0 0
1 16 LEU QD 18 no 100.0 99.7 1.516 1.520 0.004 10 4 no 0.065 0 0
1 17 ILE QG 21 no 95.0 66.7 0.131 0.196 0.065 9 1 no 0.311 0 0
1 18 HIS QB 39 no 100.0 99.9 2.517 2.520 0.003 5 0 no 0.180 0 0
1 20 VAL QG 1 no 100.0 93.8 39.791 42.400 2.608 38 10 yes 1.014 1 1
1 21 ARG QB 20 no 95.0 92.9 0.697 0.751 0.054 10 5 no 0.495 0 0
1 21 ARG QD 34 no 35.0 10.3 0.065 0.625 0.561 7 5 yes 1.092 3 4
1 21 ARG QG 33 yes 95.0 94.0 1.052 1.120 0.067 7 4 no 0.927 0 1
1 22 GLY QA 36 yes 100.0 98.7 3.647 3.694 0.047 6 3 no 0.958 0 1
1 23 TYR QB 3 yes 100.0 99.9 4.076 4.079 0.003 23 6 no 0.046 0 0
1 24 TRP QB 2 yes 100.0 57.4 5.277 9.194 3.918 26 8 yes 1.205 3 10
1 25 LEU QB 7 yes 95.0 87.2 5.596 6.415 0.819 15 6 no 0.958 0 2
1 25 LEU QD 31 no 95.0 98.4 5.464 5.552 0.088 7 3 no 0.718 0 1
1 27 ASN QB 4 yes 100.0 67.8 1.137 1.678 0.540 21 6 yes 2.717 2 2
1 27 ASN QD 9 no 60.0 93.9 0.292 0.311 0.019 14 4 no 0.784 0 10
1 28 LYS QB 19 no 70.0 53.0 0.010 0.018 0.008 10 5 no 0.260 0 0
1 28 LYS QD 43 no 65.0 76.9 0.170 0.221 0.051 5 3 no 0.864 0 8
1 28 LYS QE 26 no 70.0 74.6 0.414 0.555 0.141 8 7 yes 1.699 3 9
1 28 LYS QG 25 yes 80.0 56.6 0.214 0.378 0.164 8 5 no 0.952 0 4
1 29 VAL QG 13 no 95.0 92.8 15.397 16.597 1.200 13 4 yes 2.233 6 8
1 30 PRO QB 40 no 75.0 97.8 0.004 0.004 0.000 5 1 no 0.147 0 0
1 30 PRO QD 12 no 100.0 96.0 0.638 0.665 0.027 13 4 no 0.561 0 1
1 30 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 31 ILE QG 22 no 90.0 38.8 0.013 0.034 0.021 8 0 no 0.405 0 0
1 32 LYS QB 54 no 60.0 19.0 0.097 0.510 0.413 2 0 yes 1.812 4 4
1 32 LYS QD 61 no 35.0 57.8 0.035 0.060 0.025 1 0 no 0.713 0 1
1 32 LYS QG 60 no 20.0 83.7 0.019 0.022 0.004 1 0 no 0.168 0 0
1 33 ARG QB 27 no 30.0 66.3 0.048 0.072 0.024 7 2 no 0.421 0 0
1 33 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 ARG QG 51 no 30.0 37.7 0.012 0.032 0.020 3 1 no 0.389 0 0
1 34 PRO QB 30 yes 100.0 98.6 0.258 0.262 0.004 7 3 no 0.073 0 0
1 34 PRO QD 24 no 80.0 86.8 0.030 0.034 0.004 8 5 no 0.299 0 0
1 34 PRO QG 44 no 100.0 99.2 0.451 0.455 0.004 5 4 no 0.073 0 0
1 35 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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