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 |
|
|
517146 |
2k2f   |
15704 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.151
_Stereo_assign_list.Total_e_high_states 107.037
_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 8 LEU QD 14 no 100.0 99.8 7.088 7.103 0.015 21 1 no 0.195 0 0
1 9 LEU QD 26 no 90.0 97.5 1.184 1.215 0.030 12 1 no 0.262 0 0
2 8 LEU QD 13 no 100.0 99.8 7.179 7.196 0.017 21 1 no 0.195 0 0
2 9 LEU QD 25 no 90.0 97.4 1.200 1.233 0.032 12 1 no 0.288 0 0
3 4 LEU QD 42 no 40.0 84.8 0.197 0.232 0.035 5 0 no 0.309 0 0
3 5 GLU QG 48 no 80.0 83.8 0.030 0.035 0.006 1 0 no 0.202 0 0
3 11 LEU QD 32 no 100.0 99.4 2.171 2.185 0.014 9 2 no 0.210 0 0
3 14 VAL QG 6 no 100.0 99.3 1.474 1.484 0.010 26 2 no 0.170 0 0
3 15 PHE QD 44 no 70.0 78.0 0.481 0.617 0.136 2 2 no 0.000 0 0
3 28 LEU QD 10 no 100.0 99.2 10.847 10.934 0.088 24 0 no 0.374 0 0
3 33 LEU QD 38 no 100.0 99.1 2.182 2.200 0.019 7 0 no 0.213 0 0
3 36 LEU QD 12 no 90.0 77.3 0.505 0.653 0.148 23 4 yes 1.414 1 2
3 37 LEU QD 28 no 100.0 98.7 0.307 0.311 0.004 12 4 no 0.133 0 0
3 41 LEU QD 36 no 15.0 92.7 0.013 0.014 0.001 8 0 no 0.137 0 0
3 45 LEU QD 40 no 85.0 98.5 0.093 0.095 0.001 6 1 no 0.099 0 0
3 47 VAL QG 2 no 100.0 97.1 1.548 1.594 0.047 43 1 no 0.253 0 0
3 54 VAL QG 4 no 100.0 98.9 1.951 1.974 0.023 31 0 no 0.197 0 0
3 61 LEU QD 35 no 5.0 17.0 0.002 0.014 0.012 8 0 no 0.142 0 0
3 69 VAL QG 9 no 100.0 99.8 6.475 6.490 0.015 24 0 no 0.193 0 0
3 72 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 75 VAL QG 20 no 100.0 99.9 1.848 1.850 0.002 17 6 no 0.112 0 0
3 76 VAL QG 24 no 100.0 99.9 11.755 11.763 0.007 15 7 no 0.126 0 0
3 77 LEU QD 22 no 50.0 99.3 0.133 0.134 0.001 16 4 no 0.097 0 0
3 78 VAL QG 16 no 70.0 96.5 1.308 1.356 0.047 18 3 no 0.371 0 0
3 81 LEU QD 30 no 70.0 99.5 0.137 0.138 0.001 10 4 no 0.097 0 0
3 83 VAL QG 18 no 95.0 95.8 1.103 1.152 0.048 18 4 no 0.310 0 0
4 4 LEU QD 41 no 40.0 85.3 0.199 0.233 0.034 5 0 no 0.302 0 0
4 5 GLU QG 46 no 75.0 86.8 0.027 0.031 0.004 1 0 no 0.171 0 0
4 11 LEU QD 31 no 100.0 99.3 2.167 2.182 0.014 9 2 no 0.209 0 0
4 14 VAL QG 5 no 100.0 99.3 1.476 1.486 0.010 26 2 no 0.154 0 0
4 15 PHE QD 43 no 80.0 99.9 0.758 0.759 0.001 2 2 no 0.097 0 0
4 28 LEU QD 8 no 100.0 99.2 10.822 10.909 0.086 24 0 no 0.359 0 0
4 33 LEU QD 37 no 100.0 99.2 2.173 2.191 0.019 7 0 no 0.221 0 0
4 36 LEU QD 11 no 95.0 97.5 0.509 0.522 0.013 23 4 no 0.219 0 0
4 37 LEU QD 27 no 100.0 98.9 0.299 0.303 0.003 12 4 no 0.112 0 0
4 41 LEU QD 34 no 15.0 90.1 0.010 0.011 0.001 8 0 no 0.128 0 0
4 45 LEU QD 39 no 85.0 98.5 0.095 0.096 0.001 6 1 no 0.103 0 0
4 47 VAL QG 1 no 100.0 96.7 1.533 1.584 0.052 43 1 no 0.256 0 0
4 54 VAL QG 3 no 100.0 98.8 1.954 1.977 0.023 31 0 no 0.207 0 0
4 61 LEU QD 33 no 5.0 17.7 0.002 0.014 0.011 8 0 no 0.149 0 0
4 69 VAL QG 7 no 100.0 99.8 6.450 6.466 0.016 24 0 no 0.190 0 0
4 72 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 75 VAL QG 19 no 100.0 99.9 1.846 1.848 0.002 17 6 no 0.115 0 0
4 76 VAL QG 23 no 100.0 99.9 11.666 11.674 0.008 15 7 no 0.132 0 0
4 77 LEU QD 21 no 45.0 99.6 0.137 0.137 0.001 16 4 no 0.061 0 0
4 78 VAL QG 15 no 70.0 96.9 1.316 1.358 0.043 18 3 no 0.390 0 0
4 81 LEU QD 29 no 70.0 99.7 0.140 0.140 0.000 10 4 no 0.060 0 0
4 83 VAL QG 17 no 95.0 95.8 1.097 1.145 0.048 18 4 no 0.315 0 0
stop_
save_
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