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 |
|
|
616260 |
5j6u   |
30058 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5j6u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 11.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 4.738
_Stereo_assign_list.Total_e_high_states 33.984
_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 DG Q2' 7 yes 100.0 98.7 0.899 0.911 0.012 21 6 no 0.114 0 0
1 1 DG Q2 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 1 DG Q5' 43 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.064 0 0
1 2 DG Q2' 15 no 81.8 97.1 0.015 0.015 0.000 18 4 no 0.032 0 0
1 2 DG Q2 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 2 DG Q5' 48 no 100.0 6.4 0.000 0.000 0.000 8 4 no 0.032 0 0
1 3 DG Q2' 6 no 100.0 97.9 1.163 1.188 0.025 22 8 no 0.147 0 0
1 3 DG Q2 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 DG Q5' 36 no 100.0 86.5 0.030 0.035 0.005 14 4 no 0.084 0 0
1 4 DG Q2' 39 no 100.0 99.6 0.743 0.746 0.003 12 2 no 0.073 0 0
1 4 DG Q2 53 no 9.1 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 DG Q5' 9 no 100.0 86.4 0.129 0.149 0.020 20 6 no 0.140 0 0
1 5 DT Q2' 11 no 100.0 89.6 0.178 0.198 0.021 19 4 no 0.190 0 0
1 5 DT Q5' 8 no 100.0 9.9 0.002 0.023 0.020 20 4 no 0.190 0 0
1 6 DT Q2' 12 yes 100.0 98.8 2.210 2.237 0.028 19 6 no 0.395 0 0
1 6 DT Q5' 14 no 100.0 91.0 0.075 0.083 0.007 18 4 no 0.108 0 0
1 7 DT Q2' 38 no 100.0 97.1 0.244 0.251 0.007 13 4 no 0.101 0 0
1 7 DT Q5' 1 no 100.0 0.0 0.000 1.718 1.718 26 10 no 0.081 0 0
1 8 DG Q2' 24 no 100.0 99.9 1.265 1.266 0.001 16 4 no 0.062 0 0
1 8 DG Q2 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DG Q5' 26 no 100.0 94.5 0.167 0.176 0.010 16 8 no 0.109 0 0
1 9 DG Q2' 18 no 100.0 95.8 0.324 0.339 0.014 18 6 no 0.120 0 0
1 9 DG Q2 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 DG Q5' 35 no 100.0 95.9 0.190 0.198 0.008 14 4 no 0.120 0 0
1 10 DG Q2' 34 no 100.0 100.0 0.003 0.003 0.000 14 4 no 0.085 0 0
1 10 DG Q2 50 no 100.0 100.0 0.394 0.394 0.000 5 2 no 0.006 0 0
1 10 DG Q5' 33 no 90.9 95.9 0.176 0.183 0.007 14 4 no 0.115 0 0
1 11 DG Q2' 2 no 100.0 93.1 2.161 2.320 0.159 23 7 no 0.531 0 2
1 11 DG Q5' 29 no 100.0 100.0 0.014 0.014 0.000 14 2 no 0.000 0 0
1 12 DT Q2' 10 yes 100.0 94.3 1.930 2.046 0.116 20 8 no 0.546 0 1
1 12 DT Q5' 5 no 54.5 0.9 0.019 2.288 2.268 22 8 no 0.546 0 1
1 13 DT Q2' 13 yes 100.0 99.7 6.487 6.509 0.022 18 3 no 0.169 0 0
1 14 DT Q2' 28 no 100.0 77.7 0.068 0.087 0.019 15 4 no 0.172 0 0
1 14 DT Q5' 47 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.132 0 0
1 15 DT Q2' 44 no 100.0 99.7 2.892 2.902 0.009 11 2 no 0.096 0 0
1 16 DG Q2' 17 no 27.3 35.7 0.004 0.010 0.006 18 6 no 0.096 0 0
1 16 DG Q2 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 DG Q5' 45 no 54.5 96.1 0.078 0.081 0.003 10 4 no 0.116 0 0
1 17 DG Q2' 20 no 100.0 78.6 0.098 0.125 0.027 17 4 no 0.182 0 0
1 17 DG Q2 49 no 90.9 87.2 0.005 0.006 0.001 5 2 no 0.106 0 0
1 17 DG Q5' 42 no 100.0 97.6 0.307 0.314 0.008 12 4 no 0.134 0 0
1 18 DG Q2' 23 no 72.7 90.9 0.050 0.055 0.005 16 4 no 0.381 0 0
1 18 DG Q2 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 DG Q5' 22 no 100.0 0.0 0.000 0.054 0.054 16 4 no 0.381 0 0
1 19 DG Q2' 19 no 72.7 81.4 0.110 0.135 0.025 17 4 no 0.602 0 3
1 19 DG Q5' 41 no 100.0 97.2 0.314 0.323 0.009 12 4 no 0.187 0 0
1 20 DA Q2' 4 yes 100.0 98.7 0.759 0.769 0.010 22 6 no 0.123 0 0
1 20 DA Q5' 32 no 72.7 93.3 0.209 0.224 0.015 14 4 no 0.163 0 0
1 21 DA Q2' 31 yes 81.8 89.6 0.102 0.113 0.012 14 4 no 0.138 0 0
1 21 DA Q5' 16 no 100.0 0.0 0.000 0.002 0.002 18 6 no 0.138 0 0
1 22 DG Q2' 21 no 63.6 95.6 0.073 0.076 0.003 16 4 no 0.121 0 0
1 22 DG Q2 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 DG Q5' 30 no 63.6 91.2 0.133 0.145 0.013 14 4 no 0.147 0 0
1 23 DG Q2' 27 no 100.0 97.2 0.343 0.352 0.010 15 4 no 0.117 0 0
1 23 DG Q5' 46 no 100.0 97.1 0.159 0.164 0.005 9 4 no 0.112 0 0
1 24 DG Q2' 3 yes 100.0 99.7 2.528 2.536 0.009 22 6 no 0.147 0 0
1 24 DG Q2 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 DG Q5' 37 no 100.0 96.5 0.234 0.243 0.008 13 4 no 0.147 0 0
1 25 DG Q2' 25 no 100.0 99.8 1.964 1.967 0.004 16 6 no 0.091 0 0
1 25 DG Q5' 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
stop_
save_
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