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 |
|
|
614709 |
5jhj   |
30068 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jhj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.357
_Stereo_assign_list.Total_e_high_states 29.917
_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 21 ARG QB 72 no 95.0 33.0 0.000 0.000 0.000 3 0 no 0.039 0 0
1 21 ARG QG 92 no 15.0 63.9 0.002 0.003 0.001 1 0 no 0.137 0 0
1 22 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 84 no 75.0 99.5 0.186 0.187 0.001 2 0 no 0.094 0 0
1 25 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.009 0 0
1 27 GLN QG 83 no 30.0 98.4 0.077 0.079 0.001 2 0 no 0.078 0 0
1 29 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 MET QB 90 no 5.0 95.6 0.001 0.001 0.000 1 0 no 0.025 0 0
1 30 MET QG 89 no 40.0 96.6 0.102 0.106 0.004 1 0 no 0.181 0 0
1 33 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 SER QB 11 no 100.0 97.1 1.478 1.522 0.044 17 2 no 0.195 0 0
1 37 CYS QB 17 no 100.0 99.8 0.330 0.331 0.001 13 0 no 0.046 0 0
1 38 VAL QG 1 no 90.0 100.0 0.842 0.842 0.000 31 7 no 0.010 0 0
1 39 TYR QB 69 no 100.0 100.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 40 TYR QB 12 no 70.0 95.5 0.178 0.187 0.008 16 3 no 0.102 0 0
1 41 ASP QB 13 no 70.0 37.4 0.004 0.010 0.006 16 5 no 0.120 0 0
1 42 GLY QA 64 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.147 0 0
1 43 HIS QB 44 no 90.0 13.7 0.000 0.001 0.001 8 0 no 0.062 0 0
1 44 LEU QB 77 no 75.0 100.0 0.012 0.012 0.000 3 2 no 0.000 0 0
1 44 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 45 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.029 0 0
1 45 PRO QD 20 no 85.0 99.9 0.052 0.052 0.000 13 10 no 0.020 0 0
1 45 PRO QG 29 no 100.0 0.0 0.000 0.001 0.001 11 7 no 0.064 0 0
1 48 ARG QB 36 no 90.0 99.5 0.518 0.521 0.003 10 5 no 0.154 0 0
1 48 ARG QD 76 no 65.0 97.5 0.061 0.062 0.002 3 2 no 0.100 0 0
1 48 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 49 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 50 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 50 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 5 no 0.000 0 0
1 51 LEU QB 24 no 100.0 100.0 0.105 0.105 0.000 12 6 no 0.007 0 0
1 51 LEU QD 9 no 100.0 100.0 0.464 0.464 0.000 20 7 no 0.000 0 0
1 52 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 52 MET QG 67 no 80.0 96.2 0.442 0.459 0.017 4 1 no 0.202 0 0
1 53 TYR QB 39 no 100.0 99.9 0.369 0.369 0.000 9 0 no 0.035 0 0
1 54 VAL QG 3 no 100.0 100.0 5.456 5.456 0.000 24 3 no 0.000 0 0
1 55 ARG QB 63 no 90.0 100.0 1.508 1.508 0.000 4 0 no 0.029 0 0
1 55 ARG QD 81 no 55.0 98.7 0.305 0.309 0.004 2 0 no 0.139 0 0
1 55 ARG QG 80 no 30.0 65.2 0.007 0.011 0.004 2 0 no 0.172 0 0
1 56 ILE QG 55 no 95.0 97.7 0.441 0.451 0.010 5 0 no 0.122 0 0
1 57 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASN QB 18 no 100.0 87.1 0.291 0.334 0.043 13 2 no 0.162 0 0
1 62 ILE QG 16 no 100.0 100.0 0.001 0.001 0.000 15 4 no 0.058 0 0
1 65 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 ARG QD 68 no 5.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 65 ARG QG 35 no 90.0 96.3 0.087 0.090 0.003 10 5 no 0.140 0 0
1 66 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 HIS QB 25 no 100.0 100.0 0.444 0.444 0.000 11 0 no 0.017 0 0
1 68 GLU QB 45 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.060 0 0
1 68 GLU QG 41 no 100.0 99.8 2.872 2.879 0.007 9 2 no 0.127 0 0
1 69 PHE QB 7 no 40.0 94.7 0.025 0.027 0.001 21 10 no 0.074 0 0
1 70 GLU QB 40 no 100.0 98.5 0.893 0.907 0.014 9 1 no 0.149 0 0
1 70 GLU QG 74 no 95.0 98.6 1.126 1.142 0.016 3 1 no 0.149 0 0
1 71 VAL QG 2 no 100.0 100.0 0.258 0.258 0.000 28 3 no 0.000 0 0
1 72 GLU QB 31 no 85.0 99.6 0.188 0.189 0.001 10 2 no 0.056 0 0
1 72 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 74 LYS QB 57 no 10.0 63.0 0.004 0.006 0.002 5 3 no 0.103 0 0
1 74 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 LYS QE 59 no 30.0 97.6 0.070 0.071 0.002 5 5 no 0.103 0 0
1 74 LYS QG 27 no 90.0 93.1 0.070 0.075 0.005 11 5 no 0.197 0 0
1 75 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 ASN QB 50 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 78 CYS QB 21 no 40.0 89.5 0.004 0.005 0.000 12 2 no 0.042 0 0
1 79 LYS QB 53 no 100.0 98.7 0.903 0.915 0.012 6 4 no 0.145 0 0
1 79 LYS QD 52 no 100.0 99.0 2.142 2.163 0.022 6 3 no 0.252 0 0
1 79 LYS QE 58 no 100.0 98.9 1.544 1.561 0.018 5 4 no 0.210 0 0
1 79 LYS QG 54 no 100.0 100.0 0.004 0.004 0.000 6 5 no 0.141 0 0
1 80 VAL QG 38 no 100.0 100.0 0.510 0.510 0.000 9 0 no 0.000 0 0
1 81 ILE QG 48 no 10.0 83.5 0.025 0.030 0.005 7 0 no 0.097 0 0
1 82 LEU QB 15 no 60.0 96.2 0.034 0.035 0.001 15 3 no 0.087 0 0
1 82 LEU QD 6 no 85.0 100.0 0.014 0.014 0.000 22 7 no 0.005 0 0
1 84 ASN QB 47 no 45.0 5.9 0.000 0.003 0.003 7 0 no 0.098 0 0
1 85 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QB 86 no 80.0 99.3 0.057 0.057 0.000 2 1 no 0.051 0 0
1 86 LYS QD 85 no 80.0 97.7 0.168 0.172 0.004 2 1 no 0.143 0 0
1 86 LYS QG 78 no 25.0 96.6 0.260 0.269 0.009 2 0 no 0.164 0 0
1 87 GLN QB 73 no 60.0 99.8 0.419 0.420 0.001 3 1 no 0.091 0 0
1 87 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 89 PRO QB 10 no 85.0 99.9 0.115 0.115 0.000 19 6 no 0.024 0 0
1 89 PRO QD 5 no 95.0 99.2 0.079 0.080 0.001 23 13 no 0.068 0 0
1 89 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.014 0 0
1 90 ASP QB 70 no 10.0 87.3 0.000 0.000 0.000 3 0 no 0.016 0 0
1 91 TRP QB 37 no 100.0 100.0 0.008 0.008 0.000 9 0 no 0.108 0 0
1 92 LEU QB 23 no 80.0 97.8 0.068 0.070 0.002 12 5 no 0.068 0 0
1 92 LEU QD 8 no 100.0 99.9 1.536 1.537 0.001 20 7 no 0.058 0 0
1 95 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 95 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 96 PRO QB 32 no 95.0 75.8 0.011 0.015 0.004 10 4 no 0.193 0 0
1 96 PRO QD 19 no 100.0 96.7 0.583 0.603 0.020 13 7 no 0.193 0 0
1 96 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 TYR QB 14 no 100.0 98.0 1.806 1.843 0.037 16 6 no 0.195 0 0
stop_
save_
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