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 |
|
|
468490 |
2a3s   |
5365 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a3s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.014
_Stereo_assign_list.Total_e_high_states 31.136
_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 GLU QB 55 no 100.0 99.4 0.000 0.000 0.000 5 0 no 0.029 0 0
1 3 LYS QB 30 no 25.0 25.2 0.007 0.027 0.020 8 0 no 0.431 0 0
1 3 LYS QG 48 no 100.0 0.0 0.000 0.029 0.029 6 2 no 0.411 0 0
1 4 PRO QD 47 no 30.0 76.9 0.041 0.053 0.012 6 2 no 0.224 0 0
1 5 PRO QB 29 no 30.0 56.2 0.026 0.047 0.021 8 0 no 0.473 0 0
1 6 TYR QB 31 no 60.0 31.7 0.029 0.092 0.063 8 1 no 0.482 0 0
1 6 TYR QD 86 no 80.0 85.7 1.978 2.309 0.331 1 0 yes 1.606 4 4
1 6 TYR QE 72 no 80.0 82.7 11.330 13.708 2.378 3 0 yes 3.158 12 12
1 7 SER QB 28 no 100.0 99.5 0.419 0.421 0.002 8 0 no 0.134 0 0
1 8 TYR QB 38 no 35.0 97.2 0.036 0.037 0.001 7 0 no 0.102 0 0
1 10 GLN QB 37 no 30.0 96.1 0.013 0.014 0.001 7 0 no 0.057 0 0
1 10 GLN QE 71 no 15.0 28.4 0.003 0.010 0.007 3 0 no 0.311 0 0
1 10 GLN QG 70 no 45.0 99.0 0.042 0.043 0.000 3 0 no 0.059 0 0
1 11 LEU QB 21 no 10.0 99.9 0.001 0.001 0.000 9 0 no 0.005 0 0
1 11 LEU QD 2 no 90.0 68.9 0.343 0.497 0.155 26 1 no 0.574 0 3
1 12 ILE QG 4 no 100.0 99.8 1.592 1.594 0.002 22 5 no 0.109 0 0
1 13 VAL QG 14 no 95.0 97.9 0.082 0.084 0.002 11 2 no 0.140 0 0
1 14 GLN QB 27 no 25.0 80.4 0.001 0.001 0.000 8 0 no 0.035 0 0
1 14 GLN QE 82 no 85.0 99.6 0.687 0.690 0.003 2 1 no 0.108 0 0
1 16 ILE QG 8 no 95.0 96.5 0.586 0.608 0.021 14 0 no 0.264 0 0
1 17 SER QB 32 no 75.0 96.9 0.074 0.077 0.002 8 2 no 0.184 0 0
1 18 SER QB 26 no 10.0 86.1 0.000 0.000 0.000 8 0 no 0.033 0 0
1 20 GLN QB 85 no 45.0 96.9 0.039 0.041 0.001 1 0 no 0.098 0 0
1 20 GLN QG 81 no 30.0 99.7 0.045 0.045 0.000 2 0 no 0.030 0 0
1 23 GLN QB 36 no 95.0 84.4 0.071 0.084 0.013 7 0 no 0.439 0 0
1 23 GLN QE 69 no 45.0 96.6 0.190 0.197 0.007 3 0 no 0.365 0 0
1 23 GLN QG 64 no 0.0 0.0 0.000 0.027 0.027 4 0 no 0.425 0 0
1 24 LEU QB 35 no 100.0 90.6 0.009 0.010 0.001 7 0 no 0.194 0 0
1 26 LEU QB 34 no 100.0 0.2 0.000 0.009 0.009 7 0 no 0.132 0 0
1 26 LEU QD 63 no 5.0 49.9 0.019 0.038 0.019 4 0 no 0.346 0 0
1 29 ILE QG 84 no 30.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 30 TYR QB 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 32 HIS QB 7 no 0.0 0.0 0.000 0.017 0.017 14 0 no 0.274 0 0
1 35 LYS QB 20 no 70.0 100.0 0.151 0.151 0.000 9 0 no 0.014 0 0
1 37 TYR QB 10 no 90.0 99.5 1.005 1.009 0.005 13 1 no 0.113 0 0
1 38 PRO QD 54 no 100.0 100.0 0.218 0.218 0.000 5 0 no 0.038 0 0
1 39 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.026 0 0
1 41 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 44 ASP QB 62 no 75.0 100.0 0.382 0.382 0.000 4 0 no 0.032 0 0
1 46 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 TRP QB 25 no 45.0 35.3 0.035 0.098 0.063 8 0 no 0.473 0 0
1 48 GLN QB 53 no 55.0 97.8 0.020 0.020 0.000 5 0 no 0.054 0 0
1 48 GLN QE 79 no 35.0 96.3 0.083 0.086 0.003 2 0 no 0.157 0 0
1 49 ASN QB 45 no 40.0 100.0 0.011 0.011 0.000 6 0 no 0.000 0 0
1 50 SER QB 9 no 70.0 93.1 0.012 0.013 0.001 13 0 no 0.122 0 0
1 51 ILE QG 18 no 100.0 100.0 0.496 0.496 0.000 10 3 no 0.030 0 0
1 54 ASN QB 6 no 95.0 100.0 0.185 0.185 0.000 15 6 no 0.000 0 0
1 54 ASN QD 56 no 100.0 99.8 0.808 0.810 0.001 5 1 no 0.083 0 0
1 55 LEU QB 13 no 100.0 100.0 0.004 0.004 0.000 11 0 no 0.145 0 0
1 57 LEU QB 16 no 55.0 98.1 0.040 0.041 0.001 10 1 no 0.053 0 0
1 58 ASN QB 12 no 70.0 15.9 0.009 0.055 0.046 11 0 no 0.448 0 0
1 58 ASN QD 22 no 75.0 97.9 0.318 0.325 0.007 9 4 no 0.312 0 0
1 59 ARG QB 44 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 TYR QB 15 yes 100.0 95.9 0.198 0.207 0.008 11 3 no 0.180 0 0
1 61 PHE QB 11 no 15.0 93.3 0.013 0.014 0.001 12 0 no 0.095 0 0
1 61 PHE QD 83 yes 100.0 100.0 0.214 0.214 0.000 1 0 no 0.000 0 0
1 62 ILE QG 52 no 100.0 100.0 1.612 1.612 0.000 5 0 no 0.016 0 0
1 63 LYS QB 51 no 55.0 100.0 0.654 0.654 0.000 5 0 no 0.014 0 0
1 63 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 19 no 45.0 6.2 0.003 0.053 0.050 10 4 no 0.495 0 0
1 65 PRO QB 77 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 65 PRO QD 49 no 95.0 74.3 0.024 0.032 0.008 6 4 no 0.443 0 0
1 66 ARG QB 67 no 15.0 100.0 0.017 0.017 0.000 3 0 no 0.000 0 0
1 67 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 68 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 69 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 SER QB 24 no 90.0 100.0 0.777 0.777 0.000 8 0 no 0.041 0 0
1 78 ARG QB 23 no 35.0 95.7 0.078 0.081 0.003 8 0 no 0.128 0 0
1 78 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 81 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 83 SER QB 5 no 65.0 58.0 0.101 0.175 0.073 15 4 no 0.460 0 0
1 84 GLU QB 33 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.094 0 0
1 86 LYS QB 41 no 95.0 4.9 0.000 0.000 0.000 6 0 no 0.080 0 0
1 87 LEU QB 17 no 100.0 99.9 0.052 0.052 0.000 10 2 no 0.285 0 0
1 87 LEU QD 1 no 100.0 71.4 1.486 2.080 0.594 32 13 no 0.622 0 6
1 88 VAL QG 3 no 75.0 99.9 0.382 0.382 0.000 25 8 no 0.072 0 0
1 90 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 PHE QB 50 no 10.0 97.0 0.000 0.000 0.000 5 0 no 0.011 0 0
1 93 ARG QD 74 no 25.0 100.0 0.054 0.054 0.000 2 0 no 0.001 0 0
1 95 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ARG QB 65 no 10.0 99.9 0.009 0.009 0.000 3 0 no 0.010 0 0
stop_
save_
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