NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382774 |
1jnj   |
5169 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jnj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.445
_Stereo_assign_list.Total_e_high_states 18.145
_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 3 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 4 ARG QB 76 no 90.0 72.4 0.019 0.027 0.007 2 0 no 0.173 0 0
1 6 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 7 LYS QB 47 no 100.0 96.6 0.223 0.231 0.008 3 0 no 0.398 0 0
1 7 LYS QG 37 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.141 0 0
1 9 GLN QB 19 no 0.0 0.0 0.000 0.010 0.010 6 4 no 0.146 0 0
1 9 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 TYR QB 74 no 45.0 100.0 0.069 0.069 0.000 2 0 no 0.001 0 0
1 12 SER QB 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 13 ARG QB 46 no 60.0 98.1 0.087 0.089 0.002 3 0 no 0.079 0 0
1 14 HIS QB 9 no 100.0 99.2 2.266 2.284 0.018 7 2 no 0.198 0 0
1 15 PRO QD 40 no 30.0 7.9 0.001 0.016 0.015 4 2 no 0.198 0 0
1 18 ASN QB 72 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.171 0 0
1 20 LYS QB 15 no 100.0 24.7 0.095 0.382 0.288 6 0 no 0.576 0 8
1 20 LYS QD 71 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.266 0 0
1 21 SER QB 21 no 100.0 76.6 0.236 0.308 0.072 5 0 no 0.317 0 0
1 22 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 23 PHE QB 36 no 100.0 100.0 0.195 0.195 0.000 4 0 no 0.000 0 0
1 24 LEU QB 5 no 20.0 51.3 0.005 0.010 0.005 9 2 no 0.086 0 0
1 24 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 25 ASN QB 45 no 100.0 95.4 0.484 0.507 0.023 3 0 no 0.202 0 0
1 26 CYS QB 18 no 100.0 99.2 0.019 0.019 0.000 6 3 no 0.028 0 0
1 27 TYR QB 39 no 100.0 78.4 0.234 0.299 0.065 4 2 no 0.334 0 0
1 28 VAL QG 3 no 100.0 100.0 5.122 5.122 0.000 11 5 no 0.000 0 0
1 29 SER QB 38 no 15.0 87.4 0.004 0.005 0.001 4 1 no 0.085 0 0
1 31 PHE QB 35 no 100.0 79.4 0.103 0.130 0.027 4 0 no 0.217 0 0
1 34 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 66 no 100.0 59.6 0.629 1.056 0.427 2 0 yes 0.681 0 20
1 37 GLU QB 34 no 100.0 95.3 0.401 0.421 0.020 4 0 no 0.205 0 0
1 37 GLU QG 33 no 100.0 52.3 0.104 0.199 0.095 4 0 no 0.301 0 0
1 38 VAL QG 1 no 25.0 100.0 0.007 0.007 0.000 20 7 no 0.000 0 0
1 39 ASP QB 79 no 10.0 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 41 LEU QB 32 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.156 0 0
1 41 LEU QD 22 no 100.0 100.0 2.059 2.059 0.000 5 1 no 0.000 0 0
1 42 LYS QB 65 no 100.0 93.7 0.041 0.044 0.003 2 0 no 0.107 0 0
1 42 LYS QD 64 no 90.0 51.9 0.168 0.323 0.155 2 0 no 0.571 0 4
1 42 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 LYS QG 8 no 30.0 65.0 0.007 0.011 0.004 8 4 no 0.244 0 0
1 43 ASN QB 20 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.083 0 0
1 45 GLU QB 63 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.204 0 0
1 48 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 31 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.306 0 0
1 50 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLU QB 13 no 100.0 97.8 0.336 0.344 0.007 6 0 no 0.098 0 0
1 52 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.095 0 0
1 53 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 SER QB 59 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.363 0 0
1 58 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 65 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 67 TYR QB 58 no 100.0 93.8 0.016 0.017 0.001 2 0 no 0.044 0 0
1 68 TYR QB 11 no 100.0 97.7 0.074 0.076 0.002 6 0 no 0.445 0 0
1 70 GLU QB 57 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.223 0 0
1 71 PHE QB 56 no 95.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 73 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASP QB 54 no 60.0 66.3 0.017 0.025 0.009 2 0 no 0.196 0 0
1 78 GLU QB 29 no 95.0 96.4 0.152 0.157 0.006 4 0 no 0.297 0 0
1 79 TYR QB 6 no 100.0 97.6 0.153 0.157 0.004 8 0 no 0.197 0 0
1 82 ARG QB 28 no 100.0 98.9 0.187 0.190 0.002 4 0 no 0.058 0 0
1 82 ARG QG 53 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.190 0 0
1 83 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 84 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 88 LEU QB 10 no 100.0 97.1 0.352 0.363 0.011 6 0 no 0.186 0 0
1 88 LEU QD 78 no 100.0 100.0 1.985 1.985 0.000 1 0 no 0.000 0 0
1 90 GLN QB 43 no 45.0 24.1 0.003 0.013 0.010 3 0 no 0.182 0 0
1 90 GLN QG 26 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 91 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 TRP QB 4 no 100.0 98.7 0.716 0.725 0.009 9 0 no 0.265 0 0
1 97 ASP QB 25 no 75.0 83.5 0.113 0.135 0.022 4 0 no 0.310 0 0
1 98 ARG QB 24 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.134 0 0
1 99 ASP QB 49 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.268 0 0
1 100 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
stop_
save_
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