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 |
|
|
622693 |
5ob4   |
34154 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ob4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 11.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1828.348
_Stereo_assign_list.Total_e_high_states 2491.260
_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 5 GLU QB 64 no 20.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 6 GLN QB 63 no 30.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 7 ARG QB 62 no 30.0 100.0 0.032 0.032 0.000 2 0 no 0.000 0 0
1 9 SER QB 36 no 100.0 66.6 0.031 0.046 0.015 5 0 no 0.136 0 0
1 10 PRO QB 61 no 100.0 98.0 0.545 0.556 0.011 2 0 no 0.120 0 0
1 11 LEU QB 60 no 100.0 97.2 0.120 0.123 0.003 2 0 no 0.159 0 0
1 11 LEU QD 22 no 100.0 72.6 0.089 0.123 0.034 7 0 no 0.257 0 0
1 13 SER QB 52 no 50.0 100.0 0.072 0.072 0.000 3 0 no 0.009 0 0
1 14 ILE QG 44 no 100.0 100.0 0.008 0.008 0.000 4 0 no 0.116 0 0
1 15 ILE QG 35 no 80.0 69.9 0.077 0.111 0.033 5 0 no 0.192 0 0
1 16 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 14 no 100.0 100.0 13.994 13.999 0.005 9 0 no 0.104 0 0
1 19 VAL QG 12 no 100.0 100.0 15.169 15.171 0.002 10 1 no 0.042 0 0
1 20 GLY QA 40 no 100.0 100.0 1.639 1.639 0.000 5 2 no 0.001 0 0
1 21 ILE QG 43 no 100.0 100.0 0.696 0.696 0.000 4 0 no 0.000 0 0
1 22 LEU QB 48 no 100.0 100.0 0.039 0.039 0.000 4 2 no 0.000 0 0
1 22 LEU QD 4 no 100.0 6.3 25.709 407.818 382.109 20 2 yes 10.170 100 104
1 23 LEU QB 24 yes 100.0 26.8 0.309 1.151 0.842 7 3 yes 0.651 0 12
1 23 LEU QD 6 no 100.0 42.4 184.349 434.868 250.519 16 3 yes 8.870 70 80
1 24 VAL QG 30 no 100.0 100.0 3.806 3.806 0.000 6 0 no 0.000 0 0
1 25 VAL QG 18 no 100.0 98.0 4.082 4.165 0.084 8 0 no 0.279 0 0
1 26 VAL QG 2 no 100.0 8.5 25.957 306.015 280.057 24 1 yes 7.748 102 114
1 27 LEU QB 39 no 100.0 100.0 0.268 0.268 0.000 5 2 no 0.000 0 0
1 27 LEU QD 8 no 100.0 98.6 17.175 17.412 0.237 12 2 no 0.361 0 0
1 28 GLY QA 51 no 100.0 100.0 0.803 0.803 0.000 3 0 no 0.002 0 0
1 29 VAL QG 16 no 100.0 100.0 8.723 8.727 0.004 9 1 no 0.071 0 0
1 30 VAL QG 10 no 100.0 99.7 7.910 7.931 0.020 11 0 no 0.127 0 0
1 31 PHE QB 29 no 100.0 99.7 3.461 3.470 0.010 6 0 no 0.097 0 0
1 33 ILE QG 32 no 100.0 100.0 3.515 3.515 0.000 6 1 no 0.009 0 0
1 34 LEU QB 47 no 100.0 100.0 0.147 0.147 0.000 4 2 no 0.000 0 0
1 34 LEU QD 20 no 100.0 100.0 9.429 9.430 0.001 8 3 no 0.041 0 0
1 35 ILE QG 28 no 100.0 82.7 0.258 0.312 0.054 6 0 no 0.265 0 0
1 37 ARG QD 66 no 100.0 100.0 1.386 1.386 0.000 2 1 no 0.002 0 0
1 38 ARG QD 70 no 100.0 100.0 1.097 1.097 0.000 1 0 no 0.004 0 0
1 39 GLN QG 69 no 50.0 100.0 0.618 0.618 0.000 1 0 no 0.041 0 0
2 5 GLU QB 58 no 20.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
2 6 GLN QB 57 no 50.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
2 7 ARG QB 56 no 30.0 99.9 0.030 0.030 0.000 2 0 no 0.021 0 0
2 9 SER QB 34 no 100.0 68.0 0.033 0.049 0.016 5 0 no 0.141 0 0
2 10 PRO QB 55 no 100.0 98.2 0.538 0.548 0.010 2 0 no 0.119 0 0
2 11 LEU QB 54 no 100.0 97.2 0.115 0.118 0.003 2 0 no 0.157 0 0
2 11 LEU QD 21 no 100.0 89.0 0.255 0.286 0.032 7 0 no 0.256 0 0
2 13 SER QB 50 no 50.0 100.0 0.072 0.072 0.000 3 0 no 0.008 0 0
2 14 ILE QG 42 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.116 0 0
2 15 ILE QG 33 no 70.0 67.6 0.069 0.103 0.033 5 0 no 0.191 0 0
2 16 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 VAL QG 13 no 100.0 100.0 14.018 14.022 0.005 9 0 no 0.105 0 0
2 19 VAL QG 11 no 100.0 100.0 15.209 15.211 0.002 10 1 no 0.043 0 0
2 20 GLY QA 38 no 100.0 100.0 1.641 1.641 0.000 5 2 no 0.005 0 0
2 21 ILE QG 41 no 100.0 100.0 0.696 0.696 0.000 4 0 no 0.000 0 0
2 22 LEU QB 46 no 100.0 100.0 0.039 0.039 0.000 4 2 no 0.000 0 0
2 22 LEU QD 3 no 100.0 6.3 25.490 407.839 382.349 20 2 yes 10.166 100 105
2 23 LEU QB 23 yes 100.0 26.8 0.310 1.153 0.844 7 3 yes 0.648 0 12
2 23 LEU QD 5 no 100.0 42.4 184.324 434.810 250.486 16 3 yes 8.866 70 80
2 24 VAL QG 27 no 100.0 100.0 3.799 3.799 0.000 6 0 no 0.000 0 0
2 25 VAL QG 17 no 100.0 98.0 4.084 4.167 0.083 8 0 no 0.279 0 0
2 26 VAL QG 1 no 100.0 8.5 25.965 306.077 280.112 24 1 yes 7.754 102 114
2 27 LEU QB 37 no 100.0 100.0 0.268 0.268 0.000 5 2 no 0.000 0 0
2 27 LEU QD 7 no 100.0 98.6 17.105 17.347 0.242 12 2 no 0.378 0 0
2 28 GLY QA 49 no 100.0 100.0 0.798 0.798 0.000 3 0 no 0.003 0 0
2 29 VAL QG 15 no 100.0 100.0 8.818 8.823 0.004 9 1 no 0.073 0 0
2 30 VAL QG 9 no 100.0 99.7 7.906 7.929 0.023 11 0 no 0.155 0 0
2 31 PHE QB 26 no 100.0 99.7 3.447 3.456 0.009 6 0 no 0.097 0 0
2 33 ILE QG 31 no 100.0 100.0 3.594 3.594 0.000 6 1 no 0.002 0 0
2 34 LEU QB 45 no 100.0 100.0 0.147 0.147 0.000 4 2 no 0.000 0 0
2 34 LEU QD 19 no 100.0 100.0 9.416 9.417 0.001 8 3 no 0.044 0 0
2 35 ILE QG 25 no 100.0 82.6 0.255 0.309 0.054 6 0 no 0.265 0 0
2 37 ARG QD 65 no 100.0 100.0 1.326 1.326 0.000 2 1 no 0.011 0 0
2 38 ARG QD 68 no 80.0 100.0 0.956 0.956 0.000 1 0 no 0.009 0 0
2 39 GLN QG 67 no 50.0 100.0 0.629 0.630 0.000 1 0 no 0.036 0 0
stop_
save_
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