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 |
|
|
443880 |
2kfu   |
16248 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kfu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 9.8
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 51.2
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 29.038
_Stereo_assign_list.Total_e_high_states 135.225
_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 24 VAL QG 23 no 73.7 18.1 0.257 1.422 1.165 9 1 yes 1.097 2 7
1 30 LEU QD 40 no 10.5 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 LEU QD 17 no 42.1 1.8 0.016 0.882 0.866 11 3 yes 1.850 8 14
1 51 LEU QD 30 no 52.6 42.6 0.351 0.824 0.472 6 1 yes 1.592 7 11
1 54 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QD 9 no 100.0 79.2 0.175 0.221 0.046 16 6 no 0.300 0 0
1 59 VAL QG 41 no 73.7 59.1 0.506 0.855 0.350 1 1 yes 1.158 2 13
1 60 VAL QG 11 no 89.5 67.6 1.362 2.013 0.652 13 2 yes 2.164 2 9
1 63 GLY QA 31 no 52.6 88.9 0.043 0.048 0.005 5 1 no 0.681 0 2
1 65 ASN QD 24 no 100.0 98.1 0.683 0.695 0.013 8 5 no 0.189 0 0
1 67 GLY QA 29 yes 100.0 80.5 3.534 4.389 0.855 6 1 yes 1.426 8 14
1 71 LEU QD 12 no 52.6 29.9 1.326 4.433 3.107 13 5 yes 2.493 9 24
1 72 LEU QD 4 no 57.9 29.5 0.474 1.606 1.132 27 8 yes 1.330 8 20
1 74 GLN QE 20 no 100.0 90.5 0.763 0.842 0.080 11 4 no 0.551 0 3
1 80 GLY QA 21 yes 100.0 99.7 1.013 1.016 0.003 10 2 no 0.100 0 0
1 89 LEU QD 10 no 63.2 92.2 2.153 2.334 0.182 15 4 no 0.667 0 3
1 92 VAL QG 22 no 42.1 49.0 1.664 3.397 1.733 9 1 yes 2.447 15 24
1 94 VAL QG 2 no 78.9 66.9 4.201 6.284 2.083 28 8 yes 2.424 12 19
1 103 LEU QD 1 no 89.5 91.4 10.496 11.480 0.984 29 3 yes 1.988 7 12
1 105 ASN QD 38 no 21.1 100.0 0.034 0.034 0.000 2 2 no 0.000 0 0
1 106 ASN QD 36 no 15.8 14.2 0.004 0.026 0.022 4 2 no 0.291 0 0
1 109 ASN QD 16 no 100.0 99.1 0.589 0.594 0.005 11 3 no 0.144 0 0
1 110 VAL QG 7 no 68.4 67.2 1.008 1.499 0.491 17 2 yes 1.794 12 21
1 111 VAL QG 32 no 89.5 82.8 15.606 18.850 3.244 5 2 yes 2.615 17 17
1 113 VAL QG 3 no 94.7 88.5 10.985 12.407 1.421 27 5 yes 2.415 7 10
1 114 GLY QA 28 no 57.9 18.7 0.015 0.081 0.066 6 0 no 0.498 0 0
1 116 LEU QD 13 no 63.2 22.7 1.214 5.352 4.138 12 2 yes 2.453 15 22
1 117 ASN QD 39 no 78.9 43.2 0.652 1.509 0.857 1 0 yes 3.254 4 4
1 118 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 VAL QG 8 no 84.2 73.5 1.119 1.522 0.403 17 4 yes 1.064 4 8
1 122 ASN QD 19 no 94.7 90.8 0.882 0.971 0.089 11 4 no 0.129 0 0
1 126 VAL QG 6 no 100.0 99.7 2.333 2.341 0.008 21 2 no 0.290 0 0
1 130 VAL QG 27 no 68.4 1.0 0.020 1.969 1.949 6 0 yes 1.952 13 13
1 133 ASN QD 33 no 89.5 99.7 0.280 0.280 0.001 5 3 no 0.123 0 0
1 134 GLY QA 26 yes 100.0 100.0 1.284 1.285 0.000 7 3 no 0.044 0 0
1 137 VAL QG 37 no 89.5 95.2 8.349 8.773 0.424 3 0 yes 1.812 2 3
1 138 GLN QE 15 no 68.4 59.7 0.124 0.207 0.083 11 2 no 0.899 0 5
1 140 GLY QA 14 yes 89.5 67.2 0.129 0.191 0.063 12 3 no 0.134 0 0
1 144 LEU QD 25 no 100.0 99.3 2.991 3.012 0.021 7 1 no 0.407 0 0
1 145 VAL QG 5 no 100.0 93.9 27.157 28.924 1.767 23 4 yes 1.522 3 7
1 147 LEU QD 18 no 73.7 90.3 2.397 2.654 0.257 11 4 yes 1.168 1 4
stop_
save_
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