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 |
|
|
484719 |
2jp2   |
5939 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jp2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.432
_Stereo_assign_list.Total_e_high_states 41.016
_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 6 GLU QB 83 no 10.0 88.1 0.037 0.042 0.005 1 0 no 0.202 0 0
1 6 GLU QG 93 no 100.0 0.3 0.000 0.000 0.000 1 1 no 0.037 0 0
1 9 PRO QD 11 no 50.0 99.5 0.304 0.305 0.002 7 0 no 0.098 0 0
1 9 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 ASP QB 82 no 65.0 99.9 0.554 0.554 0.000 1 0 no 0.067 0 0
1 11 ASP QB 91 no 20.0 61.6 0.000 0.000 0.000 1 1 no 0.044 0 0
1 13 SER QB 17 no 50.0 99.6 0.121 0.121 0.001 6 4 no 0.065 0 0
1 14 TYR QB 28 no 35.0 100.0 0.089 0.089 0.000 4 2 no 0.012 0 0
1 17 ARG QB 48 no 10.0 99.9 0.085 0.085 0.000 3 2 no 0.047 0 0
1 17 ARG QD 27 no 70.0 99.7 0.128 0.128 0.000 4 1 no 0.069 0 0
1 17 ARG QG 60 no 15.0 99.0 0.026 0.026 0.000 2 0 no 0.059 0 0
1 18 VAL QG 47 no 40.0 99.9 0.170 0.170 0.000 3 2 no 0.059 0 0
1 21 VAL QG 26 no 70.0 100.0 0.863 0.864 0.000 4 0 no 0.050 0 0
1 23 MET QB 25 no 75.0 99.6 0.091 0.092 0.000 4 0 no 0.044 0 0
1 23 MET QG 40 no 65.0 100.0 0.243 0.243 0.000 3 0 no 0.039 0 0
1 25 ARG QB 21 no 80.0 99.5 0.505 0.508 0.003 5 0 no 0.172 0 0
1 25 ARG QD 59 no 45.0 99.0 0.290 0.293 0.003 2 0 no 0.200 0 0
1 25 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ASP QB 39 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.080 0 0
1 31 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 TRP QB 37 no 70.0 73.7 0.043 0.059 0.016 3 0 no 0.237 0 0
1 34 PRO QB 31 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.091 0 0
1 35 GLN QE 20 no 55.0 99.4 0.832 0.837 0.005 5 0 no 0.135 0 0
1 35 GLN QG 58 no 10.0 97.0 0.035 0.036 0.001 2 0 no 0.143 0 0
1 36 GLU QB 46 no 5.0 89.0 0.005 0.006 0.001 3 2 no 0.101 0 0
1 38 GLY QA 13 no 50.0 99.7 0.578 0.580 0.002 7 4 no 0.091 0 0
1 42 ARG QB 45 no 20.0 98.2 0.155 0.158 0.003 3 2 no 0.111 0 0
1 43 VAL QG 36 no 70.0 100.0 0.353 0.353 0.000 3 0 no 0.017 0 0
1 44 GLY QA 35 no 100.0 6.0 0.000 0.000 0.000 3 0 no 0.036 0 0
1 45 VAL QG 34 no 30.0 100.0 0.355 0.355 0.000 3 0 no 0.000 0 0
1 46 CYS QB 9 no 75.0 99.9 0.225 0.225 0.000 9 5 no 0.037 0 0
1 47 LYS QB 41 no 95.0 70.4 0.000 0.000 0.000 3 1 no 0.065 0 0
1 47 LYS QG 57 no 5.0 92.7 0.047 0.051 0.004 2 0 no 0.131 0 0
1 48 VAL QG 8 no 100.0 100.0 2.129 2.130 0.001 9 4 no 0.066 0 0
1 55 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 SER QB 63 no 40.0 72.2 0.271 0.375 0.104 2 1 yes 1.025 2 2
1 58 GLY QA 4 no 50.0 97.5 0.072 0.074 0.002 10 4 no 0.135 0 0
1 59 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 7 no 25.0 99.6 0.584 0.587 0.002 9 4 no 0.118 0 0
1 60 LEU QD 3 no 95.0 99.8 0.350 0.351 0.001 10 1 no 0.079 0 0
1 62 HIS QB 18 no 100.0 99.9 2.069 2.071 0.002 6 5 no 0.118 0 0
1 63 GLY QA 1 no 50.0 99.2 0.048 0.049 0.000 13 8 no 0.076 0 0
1 64 GLU QB 79 no 25.0 99.2 0.220 0.222 0.002 1 0 no 0.146 0 0
1 64 GLU QG 90 no 85.0 72.4 0.004 0.005 0.001 1 1 no 0.282 0 0
1 65 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 GLN QB 78 no 10.0 100.0 0.004 0.004 0.000 1 0 no 0.006 0 0
1 66 GLN QE 30 no 40.0 85.4 0.016 0.019 0.003 4 4 no 0.111 0 0
1 66 GLN QG 77 no 10.0 96.5 0.050 0.051 0.002 1 0 no 0.184 0 0
1 68 ASP QB 76 no 25.0 99.2 0.214 0.216 0.002 1 0 no 0.125 0 0
1 69 LYS QD 88 no 25.0 96.5 0.040 0.041 0.001 1 1 no 0.108 0 0
1 69 LYS QG 75 no 100.0 10.3 0.000 0.000 0.000 1 0 no 0.005 0 0
1 70 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 70 LEU QD 44 no 65.0 100.0 0.914 0.914 0.000 3 2 no 0.045 0 0
1 71 VAL QG 5 no 25.0 99.8 0.728 0.729 0.002 9 0 no 0.140 0 0
1 72 VAL QG 2 no 95.0 100.0 1.765 1.765 0.000 12 5 no 0.076 0 0
1 73 LEU QB 29 no 10.0 66.1 0.001 0.001 0.000 4 4 no 0.076 0 0
1 74 GLU QG 62 no 75.0 97.5 0.268 0.275 0.007 2 1 no 0.282 0 0
1 75 CYS QB 19 no 10.0 39.0 0.003 0.008 0.005 5 0 no 0.130 0 0
1 77 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 78 ARG QB 86 no 5.0 93.9 0.005 0.005 0.000 1 1 no 0.077 0 0
1 79 LYS QD 85 no 5.0 1.0 0.000 0.000 0.000 1 1 no 0.077 0 0
1 81 LEU QD 15 no 90.0 100.0 6.665 6.668 0.003 7 5 no 0.125 0 0
1 83 TYR QB 61 no 100.0 100.0 0.014 0.014 0.000 2 1 no 0.203 0 0
1 85 LYS QB 42 no 5.0 21.1 0.000 0.002 0.001 3 2 no 0.079 0 0
1 87 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 PHE QB 24 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 92 HIS QB 33 no 100.0 99.9 0.001 0.001 0.000 3 0 no 0.058 0 0
1 93 TRP QB 6 no 30.0 91.4 0.028 0.031 0.003 9 4 no 0.125 0 0
1 94 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 94 LYS QG 55 no 20.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 95 VAL QG 22 no 100.0 100.0 3.646 3.647 0.001 5 2 no 0.095 0 0
1 98 ARG QB 73 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 99 LYS QB 54 no 50.0 99.9 0.678 0.678 0.001 2 0 no 0.071 0 0
1 99 LYS QG 72 no 80.0 99.5 0.262 0.263 0.001 1 0 no 0.100 0 0
1 100 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PHE QE 71 no 75.0 95.9 5.023 5.241 0.217 1 0 yes 1.958 1 2
1 101 GLY QA 16 no 20.0 97.7 0.001 0.001 0.000 6 0 no 0.020 0 0
1 102 LEU QB 52 no 35.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
1 102 LEU QD 70 no 15.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 104 PHE QB 12 no 80.0 100.0 0.361 0.361 0.000 7 1 no 0.000 0 0
1 105 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 SER QB 64 no 95.0 100.0 3.506 3.507 0.001 2 2 no 0.082 0 0
1 107 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 109 ASP QB 14 no 100.0 99.9 0.948 0.949 0.001 7 5 no 0.082 0 0
1 111 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 113 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 ASP QB 23 no 55.0 98.5 1.079 1.096 0.017 4 0 no 0.256 0 0
1 115 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 VAL QG 10 no 90.0 99.9 2.447 2.448 0.001 8 3 no 0.079 0 0
1 121 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 123 ASP QB 50 no 5.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 124 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 124 LEU QD 65 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.024 0 0
stop_
save_
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