NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377786 |
1gh9   |
4740 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gh9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 22.5
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 33.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.974
_Stereo_assign_list.Total_e_high_states 174.429
_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 MET QB 35 no 35.0 22.1 0.268 1.211 0.943 5 0 yes 1.617 13 15
1 2 TYR QB 10 no 100.0 100.0 0.299 0.299 0.000 12 0 no 0.020 0 0
1 5 PHE QB 12 yes 100.0 86.1 3.489 4.051 0.562 12 3 yes 1.637 1 1
1 6 ARG QB 37 yes 100.0 99.2 2.081 2.098 0.017 5 2 no 0.231 0 0
1 6 ARG QG 62 no 65.0 57.8 0.948 1.641 0.693 3 1 yes 1.598 11 18
1 7 CYS QB 21 no 90.0 70.4 3.402 4.832 1.430 8 2 yes 1.616 5 8
1 8 ASP QB 34 no 20.0 47.2 0.003 0.007 0.004 5 0 no 0.183 0 0
1 9 CYS QB 33 no 60.0 63.4 1.546 2.437 0.891 5 0 yes 1.296 7 24
1 10 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 11 ARG QB 59 no 70.0 81.8 0.660 0.807 0.147 3 0 yes 1.376 7 26
1 11 ARG QG 63 yes 100.0 56.2 2.337 4.157 1.820 3 2 no 0.677 0 2
1 13 LEU QB 9 yes 100.0 100.0 2.353 2.353 0.001 12 0 no 0.042 0 0
1 13 LEU QD 78 yes 90.0 90.3 3.349 3.707 0.358 2 1 yes 1.752 2 4
1 14 TYR QB 11 no 100.0 100.0 0.225 0.225 0.000 12 1 no 0.024 0 0
1 15 SER QB 6 yes 100.0 98.4 3.390 3.446 0.056 17 1 no 0.063 0 0
1 16 ARG QB 27 no 60.0 24.7 0.077 0.311 0.234 6 0 yes 0.753 0 12
1 16 ARG QD 74 no 50.0 19.9 0.101 0.510 0.408 2 0 yes 1.271 5 10
1 16 ARG QG 31 no 45.0 7.3 0.056 0.760 0.704 5 0 yes 1.098 7 15
1 17 GLU QB 58 no 100.0 100.0 0.093 0.093 0.000 3 0 no 0.325 0 0
1 17 GLU QG 49 no 55.0 2.8 0.002 0.086 0.084 4 0 no 0.835 0 3
1 18 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 LYS QB 30 no 75.0 39.0 0.139 0.357 0.218 5 0 no 0.833 0 10
1 20 LYS QD 56 no 60.0 13.0 0.149 1.147 0.998 3 0 yes 1.318 9 29
1 20 LYS QE 73 no 60.0 63.8 0.559 0.877 0.317 2 0 yes 1.644 8 11
1 20 LYS QG 88 no 30.0 49.7 0.127 0.256 0.129 1 0 no 0.950 0 6
1 22 ARG QB 22 yes 95.0 79.3 2.264 2.856 0.592 8 3 yes 1.193 2 4
1 22 ARG QD 77 yes 80.0 71.4 0.137 0.191 0.055 2 1 no 0.503 0 1
1 22 ARG QG 72 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.325 0 0
1 23 LYS QB 48 no 100.0 100.0 0.050 0.050 0.000 4 0 no 0.317 0 0
1 23 LYS QG 50 yes 100.0 82.1 2.195 2.675 0.480 4 1 no 0.141 0 0
1 24 CYS QB 14 no 90.0 65.8 1.683 2.559 0.876 11 2 yes 1.794 8 9
1 25 VAL QG 18 no 80.0 58.4 6.715 11.503 4.789 10 2 yes 2.538 15 20
1 26 CYS QB 36 no 100.0 100.0 0.463 0.463 0.000 5 1 no 0.000 0 0
1 27 GLY QA 47 no 100.0 100.0 0.029 0.029 0.000 4 0 no 0.182 0 0
1 28 ARG QB 20 no 40.0 51.5 0.975 1.895 0.919 8 1 yes 1.523 9 22
1 28 ARG QG 87 yes 90.0 77.9 0.275 0.354 0.078 1 0 no 0.876 0 2
1 30 VAL QG 4 yes 90.0 93.5 12.126 12.975 0.848 20 4 yes 1.469 3 12
1 31 ASN QB 46 no 85.0 71.9 0.453 0.630 0.177 4 0 no 0.694 0 4
1 32 VAL QG 1 no 95.0 91.1 34.323 37.673 3.349 33 3 yes 2.395 8 11
1 33 LYS QB 26 no 95.0 90.1 1.103 1.224 0.121 6 0 no 0.929 0 4
1 33 LYS QG 86 no 85.0 75.1 0.032 0.043 0.011 1 0 no 0.549 0 1
1 34 ASP QB 45 no 60.0 34.7 0.009 0.027 0.017 4 0 no 0.228 0 0
1 35 ARG QB 71 no 85.0 72.3 0.107 0.148 0.041 2 0 no 0.437 0 0
1 35 ARG QG 85 no 25.0 13.2 0.000 0.000 0.000 1 0 no 0.068 0 0
1 36 ARG QB 70 no 100.0 100.0 0.093 0.093 0.000 2 0 no 0.000 0 0
1 36 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ARG QG 55 no 55.0 34.6 0.347 1.003 0.656 3 0 yes 1.820 4 27
1 37 ILE QG 17 no 100.0 100.0 2.935 2.935 0.001 10 0 no 0.045 0 0
1 38 PHE QB 13 yes 95.0 20.8 0.545 2.615 2.071 12 5 no 0.218 0 0
1 39 GLY QA 16 yes 100.0 100.0 0.611 0.611 0.000 11 3 no 0.008 0 0
1 40 ARG QB 19 yes 100.0 99.9 1.851 1.853 0.002 9 0 no 0.064 0 0
1 40 ARG QD 44 no 60.0 70.2 0.561 0.800 0.239 4 0 yes 1.658 8 12
1 40 ARG QG 54 no 70.0 55.0 0.861 1.566 0.705 3 0 yes 1.361 14 21
1 42 ASP QB 43 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 43 ASP QB 24 no 95.0 60.5 0.000 0.000 0.000 7 0 no 0.056 0 0
1 44 PHE QB 42 yes 80.0 41.0 0.185 0.451 0.266 4 0 yes 1.027 1 4
1 45 GLU QB 41 no 90.0 28.3 0.007 0.025 0.018 4 0 no 0.296 0 0
1 45 GLU QG 69 no 75.0 64.8 0.206 0.317 0.112 2 0 no 0.641 0 3
1 46 GLU QB 29 no 50.0 41.3 0.247 0.597 0.350 5 0 yes 0.877 0 12
1 46 GLU QG 53 no 35.0 85.3 0.020 0.024 0.003 3 0 no 0.212 0 0
1 48 SER QB 68 no 50.0 87.1 0.368 0.423 0.054 2 0 yes 1.001 1 1
1 49 GLU QB 23 no 75.0 60.0 0.342 0.570 0.228 7 0 yes 1.134 1 5
1 49 GLU QG 83 no 25.0 38.7 0.023 0.060 0.037 1 0 no 0.616 0 1
1 50 LEU QB 8 yes 100.0 97.9 1.407 1.437 0.030 14 4 no 0.026 0 0
1 50 LEU QD 7 no 50.0 18.8 0.808 4.300 3.493 15 7 yes 1.755 20 48
1 51 VAL QG 3 yes 100.0 97.2 18.871 19.408 0.538 30 7 no 0.579 0 2
1 52 ARG QB 52 yes 95.0 76.6 0.257 0.335 0.078 3 0 no 0.839 0 2
1 52 ARG QG 67 no 5.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 53 LYS QB 61 no 100.0 100.0 0.249 0.249 0.000 3 1 no 0.000 0 0
1 54 LEU QB 5 yes 100.0 99.7 2.063 2.069 0.006 20 7 no 0.062 0 0
1 54 LEU QD 2 no 90.0 81.8 14.084 17.224 3.140 33 13 yes 2.972 5 29
1 55 GLN QB 25 yes 100.0 89.0 0.464 0.521 0.058 7 1 no 0.310 0 0
1 55 GLN QG 15 no 40.0 45.4 0.361 0.795 0.434 11 3 no 0.841 0 15
1 56 GLU QB 51 no 90.0 59.8 0.073 0.122 0.049 3 0 no 0.610 0 3
1 57 GLU QB 40 no 70.0 39.9 0.277 0.695 0.418 4 0 yes 1.064 2 22
1 57 GLU QG 66 no 25.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 58 LYS QB 28 no 55.0 29.2 0.095 0.324 0.230 6 2 no 0.814 0 10
1 58 LYS QE 89 no 5.0 83.2 0.002 0.003 0.000 1 1 no 0.069 0 0
1 58 LYS QG 60 no 80.0 77.1 0.049 0.063 0.014 3 1 no 0.351 0 0
1 59 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 64 no 55.0 78.4 0.081 0.103 0.022 2 0 no 0.619 0 1
1 66 ASN QB 76 no 80.0 84.5 1.034 1.223 0.190 2 1 yes 1.516 2 2
1 68 SER QB 75 no 25.0 97.3 0.218 0.224 0.006 2 1 no 0.270 0 0
1 69 LYS QB 38 no 10.0 82.1 0.026 0.032 0.006 4 0 no 0.240 0 0
1 69 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 GLU QB 80 no 40.0 58.7 0.101 0.172 0.071 1 0 no 0.828 0 2
1 71 GLU QG 79 no 60.0 60.1 0.127 0.211 0.084 1 0 yes 1.306 1 5
stop_
save_
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