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 |
|
|
487413 |
2kpy   |
16111 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 18.1
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 21.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.807
_Stereo_assign_list.Total_e_high_states 84.271
_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 4 LYS QB 44 no 60.0 36.8 0.447 1.215 0.769 6 0 yes 1.153 7 16
1 5 LEU QB 17 no 100.0 99.8 0.806 0.808 0.002 13 0 no 0.098 0 0
1 5 LEU QD 23 no 45.0 98.4 1.042 1.059 0.017 10 0 yes 1.278 6 27
1 6 CYS QB 22 yes 100.0 100.0 6.112 6.114 0.003 10 0 no 0.089 0 0
1 7 GLU QB 56 no 95.0 72.0 0.094 0.131 0.037 4 0 no 0.737 0 1
1 7 GLU QG 68 no 65.0 67.3 0.834 1.240 0.406 2 0 yes 1.693 10 11
1 8 LYS QB 26 no 35.0 69.1 0.058 0.083 0.026 10 1 no 0.576 0 1
1 10 SER QB 1 yes 95.0 88.5 1.437 1.623 0.187 29 12 no 0.888 0 2
1 11 LYS QD 33 yes 80.0 63.7 0.138 0.217 0.079 8 0 no 0.568 0 2
1 13 TYR QB 5 no 100.0 82.8 7.900 9.545 1.645 23 14 yes 1.634 18 26
1 14 SER QB 43 no 70.0 99.2 0.051 0.051 0.000 6 0 no 0.380 0 0
1 15 GLY QA 49 no 45.0 22.0 0.097 0.440 0.343 5 2 no 0.978 0 4
1 16 LYS QB 57 no 80.0 81.4 0.683 0.839 0.156 4 1 no 0.978 0 6
1 16 LYS QG 40 no 45.0 26.2 0.107 0.408 0.301 7 1 yes 1.640 4 5
1 17 CYS QB 15 no 95.0 97.7 0.001 0.001 0.000 14 4 no 0.150 0 0
1 18 ASP QB 3 no 85.0 67.3 0.083 0.123 0.040 23 9 no 0.406 0 0
1 19 ASN QB 37 no 50.0 25.7 0.083 0.324 0.241 7 0 yes 1.251 2 4
1 20 LYS QB 58 no 100.0 100.0 1.217 1.217 0.000 4 2 no 0.000 0 0
1 20 LYS QE 51 no 45.0 29.6 0.080 0.269 0.189 5 3 yes 1.147 2 4
1 20 LYS QG 39 yes 90.0 98.4 2.677 2.722 0.044 7 1 no 0.417 0 0
1 21 LYS QB 16 no 35.0 31.8 0.058 0.183 0.125 14 5 no 0.685 0 2
1 21 LYS QG 14 no 90.0 71.2 0.278 0.389 0.112 14 4 no 0.798 0 4
1 23 ASP QB 8 no 100.0 99.9 1.482 1.484 0.002 18 0 no 0.090 0 0
1 24 LYS QB 36 no 100.0 100.0 1.411 1.411 0.000 7 0 no 0.000 0 0
1 24 LYS QG 30 yes 100.0 85.1 0.222 0.261 0.039 9 1 no 0.207 0 0
1 25 LYS QB 10 yes 100.0 99.5 0.817 0.822 0.004 15 1 no 0.212 0 0
1 25 LYS QG 19 no 35.0 1.9 0.037 1.983 1.946 13 6 yes 1.352 11 31
1 26 CYS QB 7 no 100.0 95.5 0.105 0.110 0.005 19 0 no 0.156 0 0
1 28 GLU QB 32 no 100.0 98.8 0.285 0.289 0.003 8 0 no 0.069 0 0
1 28 GLU QG 9 no 75.0 66.7 0.059 0.089 0.030 16 1 no 0.355 0 0
1 29 TRP QB 2 no 100.0 96.6 8.222 8.515 0.293 25 11 no 0.806 0 2
1 30 GLU QB 11 yes 100.0 100.0 1.757 1.757 0.000 14 0 no 0.000 0 0
1 30 GLU QG 6 no 85.0 63.8 0.080 0.126 0.046 22 6 no 0.806 0 2
1 31 LYS QD 29 no 80.0 47.4 1.230 2.592 1.362 9 0 yes 1.498 12 18
1 31 LYS QG 31 yes 100.0 100.0 2.266 2.266 0.000 8 0 no 0.000 0 0
1 33 GLN QB 42 no 95.0 97.7 0.035 0.036 0.001 6 0 no 0.581 0 2
1 34 HIS QB 38 yes 75.0 63.0 1.206 1.915 0.709 7 1 yes 1.593 2 5
1 35 GLY QA 47 no 100.0 100.0 0.030 0.030 0.000 5 0 no 0.400 0 0
1 37 CYS QB 25 no 90.0 98.2 1.413 1.440 0.027 10 1 no 0.352 0 0
1 38 HIS QB 48 yes 100.0 98.2 1.465 1.492 0.026 5 1 no 0.014 0 0
1 39 LYS QG 55 no 100.0 100.0 0.090 0.090 0.000 4 0 no 0.312 0 0
1 41 GLU QB 67 no 55.0 91.4 0.236 0.258 0.022 2 0 no 0.509 0 1
1 43 GLY QA 50 yes 75.0 22.6 0.438 1.940 1.503 5 3 no 0.143 0 0
1 44 LYS QB 46 yes 75.0 67.7 0.299 0.442 0.143 5 0 no 0.709 0 6
1 44 LYS QG 13 no 35.0 18.1 0.353 1.950 1.597 14 3 yes 1.511 19 21
1 45 GLU QB 27 no 100.0 98.8 6.205 6.283 0.078 10 4 no 0.358 0 0
1 45 GLU QG 66 yes 100.0 100.0 0.152 0.152 0.000 2 0 no 0.000 0 0
1 46 SER QB 12 no 85.0 69.2 2.401 3.469 1.068 14 1 yes 1.460 3 4
1 47 CYS QB 4 no 100.0 99.3 1.906 1.920 0.014 23 13 no 0.213 0 0
1 48 PHE QB 28 no 100.0 98.3 0.573 0.583 0.010 9 0 no 0.140 0 0
1 49 CYS QB 18 no 40.0 56.5 0.425 0.752 0.327 13 1 yes 1.041 1 11
1 50 TYR QB 24 no 30.0 12.1 0.075 0.622 0.547 10 1 yes 2.164 2 6
1 51 PHE QB 35 no 65.0 98.1 0.045 0.046 0.001 7 0 no 0.070 0 0
1 52 ASP QB 20 no 95.0 87.9 1.806 2.055 0.249 11 2 yes 1.006 1 6
1 53 CYS QB 60 no 70.0 39.7 0.258 0.650 0.392 3 0 yes 1.156 6 6
1 55 LYS QB 21 yes 95.0 98.7 2.928 2.967 0.039 10 0 no 0.695 0 1
1 56 SER QB 34 no 65.0 47.7 0.386 0.809 0.423 8 2 yes 1.242 3 6
1 57 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 PRO QB 83 no 100.0 98.8 0.945 0.956 0.011 1 1 no 0.349 0 0
1 58 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 GLY QA 61 no 65.0 91.2 0.146 0.160 0.014 3 1 no 0.349 0 0
1 62 PRO QB 59 no 30.0 98.4 0.189 0.192 0.003 3 0 no 0.225 0 0
1 64 PRO QD 45 no 55.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 65 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 PRO QB 69 no 100.0 99.1 0.116 0.117 0.001 2 1 no 0.134 0 0
1 69 PRO QD 41 no 100.0 99.6 0.678 0.681 0.003 6 0 no 0.233 0 0
1 70 PRO QD 82 no 100.0 100.0 0.056 0.056 0.000 1 1 no 0.000 0 0
1 71 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 PRO QB 54 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.124 0 0
1 80 PRO QD 75 no 15.0 99.9 0.000 0.000 0.000 1 0 no 0.002 0 0
1 86 PRO QG 74 no 100.0 100.0 0.080 0.080 0.000 1 0 no 0.000 0 0
1 87 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QB 62 no 100.0 100.0 0.028 0.028 0.000 2 0 no 0.332 0 0
1 96 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 VAL QG 52 no 65.0 12.5 0.019 0.152 0.133 4 0 yes 1.012 1 6
1 101 SER QB 72 no 55.0 97.7 0.018 0.018 0.000 1 0 no 0.053 0 0
1 104 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 PRO QB 70 yes 100.0 98.5 1.196 1.214 0.018 1 0 no 0.425 0 0
stop_
save_
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