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 |
|
|
555078 |
2m0p   |
18816 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 46.2
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.162
_Stereo_assign_list.Total_e_high_states 74.774
_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 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 PRO QB 25 no 80.0 84.0 0.014 0.016 0.003 7 3 no 0.202 0 0
1 4 PRO QD 16 no 100.0 99.4 0.053 0.054 0.000 11 7 no 0.070 0 0
1 4 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 6 SER QB 46 yes 100.0 99.5 0.117 0.118 0.001 3 0 no 0.042 0 0
1 7 CYS QB 11 yes 100.0 96.8 0.124 0.128 0.004 14 5 no 0.151 0 0
1 8 LEU QB 3 yes 100.0 99.3 2.614 2.632 0.018 18 8 no 0.167 0 0
1 8 LEU QD 13 no 100.0 99.8 6.213 6.225 0.012 12 6 no 0.136 0 0
1 9 ASP QB 49 no 90.0 100.0 0.091 0.091 0.000 2 0 no 0.407 0 0
1 11 GLN QB 8 yes 100.0 90.9 5.645 6.213 0.568 15 6 no 0.165 0 0
1 11 GLN QE 30 no 100.0 99.0 0.076 0.077 0.001 6 6 no 0.138 0 0
1 11 GLN QG 10 yes 100.0 98.3 2.483 2.525 0.042 15 9 no 0.204 0 0
1 12 TYR QB 7 yes 100.0 97.0 1.081 1.115 0.034 16 6 no 0.252 0 0
1 14 CYS QB 15 yes 100.0 99.3 1.301 1.309 0.009 11 3 no 0.365 0 0
1 15 ASP QB 23 yes 100.0 53.8 0.215 0.399 0.184 8 4 no 0.000 0 0
1 16 ASN QB 39 no 75.0 63.0 0.040 0.063 0.023 4 1 no 0.350 0 0
1 16 ASN QD 52 no 100.0 100.0 0.041 0.041 0.000 1 1 no 0.350 0 0
1 17 HIS QB 38 yes 100.0 100.0 0.143 0.143 0.000 4 0 no 0.000 0 0
1 18 GLN QB 21 no 95.0 99.8 0.013 0.013 0.000 9 4 no 0.365 0 0
1 18 GLN QG 18 yes 80.0 99.8 0.734 0.736 0.002 10 3 no 0.119 0 0
1 19 CYS QB 40 yes 100.0 99.7 0.559 0.561 0.002 4 2 no 0.138 0 0
1 20 ILE QG 2 yes 100.0 22.2 0.723 3.264 2.541 23 7 no 0.125 0 0
1 21 SER QB 27 yes 100.0 100.0 1.248 1.248 0.000 6 0 no 0.000 0 0
1 22 LYS QB 34 no 100.0 100.0 0.007 0.007 0.000 5 3 no 0.095 0 0
1 22 LYS QD 33 yes 100.0 99.4 3.169 3.188 0.019 5 1 no 0.039 0 0
1 22 LYS QE 29 no 55.0 65.7 0.716 1.090 0.374 6 3 yes 1.365 10 21
1 22 LYS QG 17 no 85.0 91.6 1.780 1.942 0.162 10 3 no 0.963 0 4
1 23 ASN QB 32 no 100.0 94.2 0.004 0.004 0.000 5 0 no 0.137 0 0
1 24 TRP QB 5 yes 90.0 73.0 0.546 0.748 0.202 17 4 no 0.148 0 0
1 25 VAL QG 1 no 100.0 99.8 30.796 30.868 0.072 33 13 no 0.260 0 0
1 26 CYS QB 28 no 100.0 72.4 0.028 0.039 0.011 6 2 no 0.330 0 0
1 27 ASP QB 31 no 55.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 29 ASP QB 37 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 31 ASP QB 22 yes 100.0 99.7 2.735 2.744 0.009 8 2 no 0.125 0 0
1 32 CYS QB 45 yes 80.0 99.2 0.137 0.138 0.001 3 0 no 0.082 0 0
1 34 ASP QB 48 no 65.0 23.0 0.003 0.015 0.012 2 0 no 0.163 0 0
1 35 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 36 SER QB 9 no 65.0 1.0 0.023 2.465 2.441 15 8 yes 1.056 1 7
1 37 ASP QB 4 yes 100.0 99.7 0.435 0.436 0.001 17 4 no 0.080 0 0
1 38 GLU QB 19 no 25.0 98.4 0.027 0.028 0.000 10 5 no 0.046 0 0
1 38 GLU QG 24 yes 100.0 100.0 0.606 0.606 0.000 8 5 no 0.033 0 0
1 39 LYS QB 12 yes 100.0 98.2 0.284 0.289 0.005 13 6 no 0.087 0 0
1 39 LYS QD 35 yes 100.0 100.0 2.073 2.073 0.000 5 4 no 0.000 0 0
1 39 LYS QE 14 no 100.0 88.1 0.086 0.097 0.012 12 10 no 0.194 0 0
1 39 LYS QG 6 no 65.0 16.2 0.042 0.259 0.217 17 10 no 0.656 0 9
1 40 ASN QB 20 no 55.0 21.3 0.038 0.181 0.142 10 6 no 0.279 0 0
1 40 ASN QD 41 yes 100.0 100.0 0.156 0.156 0.000 4 4 no 0.000 0 0
1 41 CYS QB 26 yes 100.0 98.1 0.123 0.125 0.002 6 0 no 0.150 0 0
1 42 ASN QB 44 yes 95.0 93.5 0.129 0.138 0.009 3 0 no 0.421 0 0
1 43 SER QB 43 no 75.0 36.5 0.008 0.023 0.015 3 0 no 0.394 0 0
1 45 GLU QB 42 no 95.0 96.3 0.096 0.100 0.004 3 0 no 0.389 0 0
1 45 GLU QG 50 no 85.0 79.3 0.030 0.038 0.008 1 0 no 0.537 0 2
stop_
save_
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