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 |
|
|
571939 |
2mjk   |
19729 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mjk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 38.0
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4118.647
_Stereo_assign_list.Total_e_high_states 4426.203
_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 LEU QB 37 yes 90.0 7.1 3.003 42.364 39.361 6 3 yes 3.861 59 60
1 1 LEU QD 27 yes 80.0 19.6 13.470 68.562 55.091 10 5 yes 4.111 74 82
1 2 VAL QG 3 yes 90.0 1.6 2.878 181.751 178.873 22 7 yes 4.086 186 196
1 3 LEU QB 7 no 100.0 1.7 3.266 192.506 189.240 20 9 yes 4.174 197 200
1 3 LEU QD 2 yes 80.0 5.8 14.328 245.772 231.445 36 19 yes 4.155 314 349
1 4 LYS QB 25 yes 90.0 7.0 7.155 101.531 94.376 10 3 yes 4.275 100 100
1 4 LYS QD 46 no 70.0 23.4 2.701 11.554 8.853 1 0 yes 3.949 10 10
1 4 LYS QG 50 no 80.0 0.2 0.018 10.404 10.386 1 1 yes 3.941 10 10
1 5 TYR QB 35 yes 100.0 1.7 1.154 69.320 68.166 7 3 yes 3.908 70 70
1 5 TYR QD 32 yes 100.0 47.8 11.086 23.170 12.083 8 5 yes 3.383 39 62
1 5 TYR QE 33 no 60.0 9.8 3.316 34.001 30.685 8 6 yes 3.884 75 80
1 6 CYS QB 31 yes 100.0 4.5 3.157 69.590 66.433 8 4 yes 3.744 80 80
1 7 PRO QB 5 no 100.0 4.1 6.250 153.452 147.201 22 13 yes 4.106 192 203
1 7 PRO QD 10 no 90.0 1.4 2.320 164.430 162.110 20 17 yes 4.086 190 191
1 7 PRO QG 8 yes 100.0 2.7 4.317 157.792 153.475 20 10 yes 4.283 179 188
1 10 GLY QA 14 no 60.0 0.5 0.642 118.458 117.816 17 8 yes 4.275 148 165
1 11 TYR QB 28 no 80.0 4.4 3.131 71.868 68.736 9 3 yes 3.812 90 90
1 11 TYR QD 41 yes 80.0 33.7 5.587 16.577 10.990 4 4 yes 2.715 21 25
1 11 TYR QE 39 no 70.0 25.3 10.388 41.062 30.675 5 4 yes 4.832 38 44
1 12 CYS QB 40 no 30.0 0.0 0.000 38.680 38.680 4 0 yes 3.579 40 40
1 13 SER QB 30 no 90.0 4.0 2.818 70.060 67.242 9 6 yes 4.476 85 89
1 14 ASN QD 38 yes 90.0 3.2 1.533 47.281 45.748 5 1 yes 4.184 42 45
1 16 CYS QB 11 no 100.0 7.0 7.385 105.357 97.972 18 6 yes 3.834 152 170
1 17 SER QB 19 no 70.0 0.6 0.534 83.875 83.341 14 5 yes 3.909 137 140
1 20 GLN QB 12 yes 100.0 6.2 8.211 131.929 123.718 18 7 yes 3.855 168 175
1 20 GLN QE 16 no 60.0 2.1 2.215 105.079 102.864 16 10 yes 4.156 145 148
1 20 GLN QG 9 no 100.0 12.3 16.297 132.935 116.638 20 12 yes 3.979 164 192
1 21 ILE QG 17 yes 80.0 0.6 0.721 115.445 114.724 15 3 yes 4.050 133 148
1 22 TRP QB 23 yes 100.0 2.1 2.083 101.353 99.271 11 1 yes 4.145 110 110
1 25 SER QB 18 yes 100.0 9.3 9.089 97.678 88.589 15 7 yes 4.113 147 149
1 26 HIS QB 29 no 50.0 2.2 1.646 75.151 73.506 9 4 yes 3.941 89 90
1 27 GLY QA 44 no 0.0 0.0 0.000 14.668 14.668 2 0 yes 3.211 20 20
1 28 CYS QB 36 no 50.0 2.2 1.276 58.179 56.903 6 2 yes 4.143 54 55
1 29 LYS QD 45 yes 90.0 84.3 1.105 1.310 0.205 1 0 yes 1.397 1 1
1 29 LYS QE 49 no 80.0 0.0 0.000 17.149 17.149 1 1 yes 4.143 10 10
1 29 LYS QG 43 yes 80.0 0.9 0.314 35.655 35.341 3 0 yes 4.008 30 30
1 30 MET QG 48 no 50.0 0.0 0.005 13.704 13.699 1 1 yes 4.202 10 10
1 31 TYR QB 26 no 100.0 12.9 9.657 74.900 65.243 10 4 yes 3.974 70 78
1 31 TYR QD 24 yes 100.0 17.8 11.746 66.045 54.298 11 9 yes 4.203 83 99
1 31 TYR QE 21 no 60.0 0.4 0.295 79.923 79.628 13 11 yes 4.203 83 98
1 32 CYS QB 20 no 80.0 2.0 1.539 76.476 74.936 13 3 yes 3.688 119 124
1 33 CYS QB 13 no 90.0 9.5 12.732 134.198 121.466 18 10 yes 4.125 175 178
1 34 LEU QB 6 yes 100.0 3.4 5.724 170.779 165.054 22 15 yes 3.942 211 213
1 34 LEU QD 1 no 100.0 26.3 91.846 349.028 257.182 45 18 yes 4.039 345 400
1 35 PRO QB 22 no 100.0 7.6 6.638 87.908 81.269 12 4 yes 3.675 120 120
1 35 PRO QD 15 no 50.0 0.7 0.809 120.336 119.527 17 11 yes 4.303 162 166
1 35 PRO QG 42 no 100.0 55.0 5.072 9.223 4.150 3 0 yes 2.451 10 14
1 37 SER QB 34 no 90.0 1.9 1.033 54.875 53.842 7 0 yes 3.544 65 70
1 38 TRP QB 4 no 100.0 4.0 7.017 175.369 168.352 22 10 yes 4.066 198 209
1 40 TRP QB 47 no 100.0 0.6 0.046 7.490 7.444 1 1 yes 3.808 10 10
stop_
save_
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