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 |
|
|
412117 |
2b1o   |
6159 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2b1o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 21.7
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 39.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 39.427
_Stereo_assign_list.Total_e_high_states 117.645
_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 VAL QG 1 yes 100.0 97.8 9.443 9.652 0.209 100 34 yes 1.333 1 2
1 5 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 VAL QG 10 yes 80.0 82.0 5.813 7.089 1.276 64 14 yes 2.494 2 9
1 12 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 14 ASN QD 67 yes 100.0 98.0 0.358 0.365 0.007 4 2 no 0.272 0 0
1 17 GLY QA 44 yes 100.0 99.0 1.961 1.982 0.021 14 0 no 0.287 0 0
1 25 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 28 VAL QG 22 no 40.0 75.0 1.336 1.782 0.446 44 2 yes 1.979 6 9
1 31 ASN QD 40 yes 90.0 88.6 1.771 1.999 0.228 16 2 no 0.682 0 4
1 32 ASN QD 66 no 100.0 100.0 0.014 0.014 0.000 4 2 no 0.201 0 0
1 33 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 ASN QD 41 yes 90.0 85.2 0.460 0.540 0.080 16 6 no 0.527 0 1
1 44 LEU QD 8 no 80.0 70.7 3.568 5.045 1.478 68 18 yes 2.044 5 7
1 45 VAL QG 4 no 100.0 94.8 1.320 1.392 0.072 78 16 no 0.409 0 0
1 46 GLY QA 27 no 100.0 42.0 0.015 0.035 0.020 36 12 no 0.332 0 0
1 48 ASN QD 65 yes 100.0 100.0 0.620 0.620 0.000 4 2 no 0.000 0 0
1 49 VAL QG 2 no 100.0 99.8 6.033 6.048 0.014 92 24 no 0.225 0 0
1 52 ASN QD 64 no 80.0 51.7 0.013 0.024 0.012 4 2 no 0.466 0 0
1 56 HIS QB 43 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 65 GLY QA 34 yes 100.0 31.1 0.147 0.473 0.326 18 0 yes 1.026 1 5
1 68 GLN QE 36 no 100.0 0.0 0.000 0.917 0.917 18 14 yes 1.786 2 4
1 70 LEU QD 19 no 50.0 31.6 0.272 0.860 0.588 56 16 yes 1.395 1 5
1 72 GLN QE 42 yes 100.0 87.6 0.276 0.315 0.039 16 10 no 0.457 0 0
1 73 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASN QD 52 no 30.0 23.8 0.103 0.433 0.330 10 8 yes 1.321 2 2
1 77 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 79 LEU QD 9 no 70.0 66.8 0.419 0.627 0.208 64 14 yes 1.569 1 8
1 83 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 85 LEU QD 18 no 60.0 55.2 0.295 0.534 0.239 56 4 yes 1.294 1 6
1 90 VAL QG 13 no 90.0 96.4 4.307 4.468 0.161 60 4 yes 1.210 1 1
1 91 LEU QD 6 yes 100.0 95.9 3.223 3.359 0.136 72 16 no 0.817 0 1
1 93 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 96 GLN QE 50 no 100.0 35.2 0.068 0.194 0.126 12 12 no 0.698 0 2
1 99 VAL QG 7 no 70.0 5.5 0.185 3.389 3.204 70 18 yes 1.731 13 23
1 101 VAL QG 5 no 90.0 74.9 3.506 4.682 1.177 76 10 yes 2.343 4 8
1 104 VAL QG 31 no 50.0 39.7 2.237 5.636 3.398 32 12 yes 2.636 15 34
1 107 VAL QG 12 no 80.0 82.4 2.789 3.385 0.596 62 14 yes 1.637 2 4
1 112 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 122 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 123 VAL QG 23 no 100.0 95.9 3.693 3.852 0.159 42 12 no 0.707 0 3
1 126 VAL QG 29 no 50.0 18.2 0.010 0.052 0.043 32 6 no 0.640 0 1
1 131 GLY QA 47 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.226 0 0
1 135 VAL QG 39 no 70.0 57.7 0.194 0.337 0.142 16 2 yes 1.147 1 4
1 136 GLN QE 30 no 50.0 99.8 0.124 0.124 0.000 32 8 no 0.050 0 0
1 137 LEU QD 25 no 60.0 69.9 5.010 7.172 2.162 38 6 yes 2.374 6 12
1 142 LEU QD 26 no 30.0 37.0 0.120 0.324 0.204 36 4 no 0.806 0 3
1 150 VAL QG 28 no 60.0 46.3 2.373 5.128 2.755 32 6 yes 2.278 17 21
1 152 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 153 LEU QD 11 no 70.0 36.0 1.716 4.761 3.045 64 16 yes 1.880 16 30
1 155 VAL QG 16 no 60.0 29.6 1.774 5.995 4.220 58 14 yes 2.485 9 18
1 157 GLN QE 58 yes 100.0 35.3 0.107 0.302 0.196 6 6 no 0.073 0 0
1 159 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 165 VAL QG 20 no 70.0 57.4 1.372 2.389 1.018 52 16 yes 1.603 11 20
1 166 VAL QG 24 no 70.0 35.7 0.896 2.513 1.617 40 2 yes 1.913 8 14
1 167 ASN QD 61 no 90.0 92.1 0.014 0.016 0.001 4 2 no 0.395 0 0
1 168 GLY QA 53 no 10.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 170 VAL QG 15 no 60.0 36.5 0.393 1.076 0.683 60 18 yes 1.060 1 14
1 179 GLY QA 32 no 90.0 86.9 0.409 0.471 0.062 22 0 no 0.628 0 1
1 180 GLN QE 33 yes 100.0 75.4 0.438 0.582 0.143 22 6 no 0.555 0 1
1 181 VAL QG 21 yes 80.0 62.8 0.769 1.224 0.455 50 14 yes 1.170 2 3
1 183 VAL QG 17 no 50.0 33.5 0.996 2.973 1.978 58 18 yes 2.506 4 6
1 193 ASN QD 45 yes 80.0 92.9 2.223 2.392 0.169 14 6 no 0.791 0 2
1 196 VAL QG 14 no 60.0 26.1 0.508 1.946 1.438 60 6 yes 1.335 9 19
1 198 GLN QE 51 no 50.0 94.0 1.365 1.453 0.088 10 4 no 0.685 0 1
1 201 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 207 ASN QD 56 yes 100.0 100.0 0.205 0.205 0.000 8 2 no 0.000 0 0
1 208 LEU QD 3 no 60.0 45.5 2.944 6.478 3.534 90 26 yes 2.754 12 16
1 209 ASN QD 60 no 90.0 100.0 0.015 0.015 0.000 4 2 no 0.374 0 0
stop_
save_
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