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 |
|
|
438889 |
2k5p   |
15844 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.632
_Stereo_assign_list.Total_e_high_states 22.932
_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 12 no 100.0 99.3 0.094 0.095 0.001 16 7 no 0.541 0 5
1 1 MET QG 10 no 40.0 12.5 0.028 0.221 0.193 17 2 no 0.665 0 12
1 2 ASN QD 46 no 100.0 0.0 0.000 0.044 0.044 8 0 no 0.525 0 2
1 3 LEU QB 17 no 85.0 16.7 0.217 1.299 1.081 15 4 yes 1.042 1 8
1 3 LEU QD 16 no 95.0 6.7 0.011 0.164 0.153 15 4 no 0.541 0 6
1 6 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 6 ASN QD 5 no 100.0 0.0 0.000 0.275 0.275 20 12 no 0.631 0 12
1 7 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 8 LYS QB 31 no 95.0 97.5 0.032 0.033 0.001 11 5 no 0.523 0 1
1 8 LYS QG 28 no 45.0 24.4 0.033 0.136 0.102 12 5 no 0.618 0 4
1 9 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 PRO QD 13 no 65.0 9.4 0.006 0.067 0.060 16 10 no 0.556 0 2
1 9 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 SER QB 48 yes 85.0 80.2 0.994 1.240 0.246 8 2 no 0.603 0 2
1 12 VAL QG 27 no 100.0 0.0 0.000 0.269 0.269 12 2 no 0.593 0 11
1 13 ASP QB 41 no 100.0 100.0 0.003 0.003 0.000 9 0 no 0.222 0 0
1 14 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 SER QB 79 no 65.0 25.2 0.039 0.154 0.115 2 0 no 0.662 0 5
1 18 LEU QB 26 yes 100.0 99.7 0.171 0.171 0.000 12 2 no 0.053 0 0
1 18 LEU QD 9 no 10.0 0.1 0.000 0.163 0.163 17 2 no 0.587 0 4
1 19 ASN QB 2 no 45.0 68.0 0.085 0.125 0.040 21 6 no 0.514 0 1
1 19 ASN QD 1 no 100.0 0.0 0.000 0.314 0.314 28 6 no 0.628 0 13
1 20 VAL QG 15 no 0.0 0.0 0.000 0.060 0.060 15 2 no 0.389 0 0
1 22 GLU QB 40 no 100.0 100.0 0.009 0.009 0.000 9 0 no 0.132 0 0
1 22 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LEU QB 25 no 90.0 60.2 0.070 0.116 0.046 12 2 no 0.527 0 4
1 23 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 24 LEU QB 30 no 5.0 100.0 0.002 0.002 0.000 11 2 no 0.000 0 0
1 24 LEU QD 14 no 80.0 29.6 0.040 0.134 0.095 15 2 no 0.567 0 5
1 25 SER QB 67 no 20.0 53.8 0.277 0.514 0.238 5 0 yes 1.489 1 3
1 27 LEU QD 62 no 85.0 67.6 0.008 0.012 0.004 6 0 no 0.365 0 0
1 28 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 VAL QG 6 no 55.0 98.3 2.336 2.378 0.041 18 2 no 0.539 0 1
1 31 GLN QB 11 no 30.0 59.6 0.054 0.090 0.037 16 5 no 0.561 0 1
1 31 GLN QE 70 no 100.0 0.0 0.000 0.052 0.052 4 0 no 0.578 0 2
1 33 GLU QG 29 no 70.0 28.1 0.018 0.063 0.045 11 0 no 0.500 0 0
1 34 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.039 0 0
1 35 VAL QG 43 no 10.0 44.6 0.061 0.136 0.075 9 2 no 0.580 0 3
1 37 VAL QG 8 no 100.0 99.1 8.840 8.918 0.079 17 0 no 0.539 0 4
1 38 GLU QB 3 no 55.0 61.7 0.031 0.051 0.019 20 2 no 0.422 0 0
1 38 GLU QG 24 no 75.0 92.0 0.172 0.186 0.015 13 0 no 0.530 0 1
1 39 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASN QB 32 no 100.0 100.0 0.075 0.075 0.000 11 6 no 0.732 0 2
1 40 ASN QD 7 no 100.0 0.0 0.000 0.134 0.134 18 6 no 0.625 0 8
1 41 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLU QB 58 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.197 0 0
1 42 GLU QG 39 no 95.0 85.5 0.008 0.009 0.001 9 0 no 0.285 0 0
1 43 VAL QG 35 no 100.0 0.0 0.000 0.012 0.012 10 2 no 0.399 0 0
1 44 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 45 GLU QB 23 no 20.0 74.1 0.011 0.015 0.004 13 0 no 0.136 0 0
1 45 GLU QG 22 no 95.0 62.5 0.020 0.032 0.012 13 0 no 0.549 0 1
1 46 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 47 GLU QG 37 no 30.0 90.3 0.011 0.013 0.001 9 0 no 0.154 0 0
1 49 PHE QB 20 no 55.0 100.0 0.041 0.041 0.000 14 2 no 0.000 0 0
1 54 VAL QG 42 no 100.0 0.0 0.000 0.083 0.083 9 2 no 0.511 0 3
1 55 LYS QB 51 no 100.0 100.0 0.029 0.029 0.000 7 0 no 0.360 0 0
1 55 LYS QG 34 no 5.0 100.0 0.003 0.003 0.000 10 0 no 0.000 0 0
1 56 ASP QB 4 yes 100.0 99.9 0.104 0.104 0.000 20 5 no 0.037 0 0
1 57 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 ASP QB 18 no 100.0 99.1 0.094 0.095 0.001 14 0 no 0.589 0 5
1 60 VAL QG 19 no 100.0 92.9 4.087 4.400 0.313 14 1 no 0.604 0 16
1 61 GLU QB 36 no 95.0 72.0 0.003 0.004 0.001 9 0 no 0.266 0 0
1 61 GLU QG 33 no 75.0 41.0 0.093 0.228 0.134 10 0 no 0.654 0 11
1 62 PHE QB 21 no 60.0 57.0 0.086 0.151 0.065 14 7 no 0.604 0 8
1 63 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 LEU QD 66 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.240 0 0
1 64 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 65 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 66 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 MET QG 55 no 5.0 40.0 0.002 0.005 0.003 6 0 no 0.185 0 0
1 70 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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