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 |
|
|
378197 |
1gxe   |
5014 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gxe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 5.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 10.393
_Stereo_assign_list.Total_e_high_states 44.760
_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 11 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 11 GLN QE 48 no 40.0 98.2 0.034 0.035 0.001 4 1 no 0.035 0 0
1 11 GLN QG 29 no 100.0 100.0 0.009 0.009 0.000 5 1 no 0.131 0 0
1 12 GLU QB 47 no 100.0 100.0 0.068 0.068 0.000 4 0 no 0.000 0 0
1 14 PRO QB 64 no 100.0 100.0 0.011 0.011 0.000 2 0 no 0.118 0 0
1 17 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 26 no 100.0 100.0 0.006 0.006 0.000 6 0 no 0.130 0 0
1 18 LEU QD 12 no 100.0 91.1 1.220 1.340 0.119 8 0 no 0.440 0 0
1 19 ASP QB 25 no 30.0 100.0 0.010 0.010 0.000 6 0 no 0.005 0 0
1 26 ASP QB 27 no 30.0 100.0 0.051 0.051 0.000 6 4 no 0.015 0 0
1 29 VAL QG 28 no 100.0 100.0 0.517 0.517 0.000 5 0 no 0.000 0 0
1 30 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASN QB 24 no 100.0 98.7 0.098 0.099 0.001 6 0 no 0.069 0 0
1 36 LEU QB 23 no 30.0 99.7 0.067 0.067 0.000 6 0 no 0.032 0 0
1 36 LEU QD 5 no 100.0 95.7 3.654 3.817 0.163 12 0 no 0.502 0 2
1 38 LEU QB 22 no 30.0 8.6 0.000 0.001 0.001 6 0 no 0.048 0 0
1 38 LEU QD 10 no 100.0 89.0 3.276 3.679 0.403 9 0 yes 0.763 0 10
1 39 ASP QB 44 no 100.0 100.0 0.737 0.738 0.000 4 0 no 0.028 0 0
1 40 VAL QG 17 no 40.0 16.6 0.059 0.358 0.298 7 0 no 0.646 0 5
1 43 SER QB 43 no 100.0 99.5 0.042 0.042 0.000 4 0 no 0.021 0 0
1 44 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 ASP QB 9 no 100.0 99.8 0.103 0.104 0.000 9 0 no 0.026 0 0
1 46 PRO QB 62 no 100.0 99.6 0.253 0.254 0.001 2 0 no 0.056 0 0
1 48 PRO QB 68 no 100.0 100.0 2.404 2.405 0.001 1 0 no 0.051 0 0
1 48 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 6 no 100.0 69.7 0.284 0.408 0.123 11 2 no 0.480 0 0
1 51 ILE QG 51 no 30.0 100.0 0.072 0.072 0.000 3 0 no 0.007 0 0
1 52 TRP QB 16 no 100.0 100.0 0.564 0.564 0.000 7 0 no 0.000 0 0
1 53 GLN QE 67 no 90.0 0.9 0.000 0.011 0.011 1 0 no 0.329 0 0
1 60 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 63 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QB 50 no 100.0 96.2 0.056 0.058 0.002 4 2 no 0.053 0 0
1 66 PRO QD 49 no 100.0 98.0 0.109 0.111 0.002 4 2 no 0.053 0 0
1 68 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QB 60 no 100.0 100.0 1.139 1.139 0.000 2 0 no 0.000 0 0
1 71 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QB 38 no 60.0 100.0 0.101 0.101 0.000 4 0 no 0.016 0 0
1 82 PHE QB 11 no 40.0 95.8 0.076 0.079 0.003 8 0 no 0.136 0 0
1 94 VAL QG 66 no 50.0 100.0 0.362 0.362 0.000 1 0 no 0.000 0 0
1 95 ARG QB 59 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 96 VAL QG 37 no 100.0 69.6 0.430 0.618 0.188 4 0 no 0.661 0 2
1 100 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ASP QB 35 no 40.0 100.0 0.050 0.050 0.000 4 0 no 0.000 0 0
1 102 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 VAL QG 3 no 100.0 98.5 0.818 0.831 0.013 14 0 no 0.202 0 0
1 112 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 114 ASP QB 33 no 10.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 115 GLU QB 13 no 100.0 99.0 0.595 0.601 0.006 8 2 no 0.138 0 0
1 115 GLU QG 65 no 40.0 99.0 0.063 0.064 0.001 2 1 no 0.077 0 0
1 117 VAL QG 15 no 70.0 100.0 0.028 0.028 0.000 7 0 no 0.000 0 0
1 118 TYR QB 14 no 20.0 64.4 0.024 0.038 0.013 7 0 no 0.105 0 0
1 120 VAL QG 1 no 100.0 58.2 3.079 5.292 2.213 27 6 yes 1.500 10 10
1 122 VAL QG 32 no 80.0 39.1 0.019 0.049 0.030 4 0 no 0.491 0 0
1 124 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 VAL QG 4 no 100.0 100.0 3.269 3.269 0.000 13 4 no 0.000 0 0
1 127 GLY QA 31 no 100.0 100.0 0.047 0.047 0.000 4 0 no 0.278 0 0
1 130 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLN QE 54 no 10.0 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0
1 131 VAL QG 7 no 80.0 77.4 0.461 0.596 0.135 11 3 yes 1.294 10 10
1 132 ASN QB 20 no 40.0 48.8 0.004 0.009 0.005 6 0 no 0.086 0 0
1 133 LEU QB 18 no 100.0 100.0 1.537 1.537 0.000 7 3 no 0.015 0 0
1 133 LEU QD 19 no 100.0 100.0 0.163 0.163 0.000 6 0 no 0.000 0 0
1 135 VAL QG 8 no 100.0 24.8 2.196 8.855 6.659 9 0 yes 2.300 26 28
1 136 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 VAL QG 2 no 100.0 100.0 6.163 6.163 0.000 15 3 no 0.000 0 0
1 139 ASP QB 52 no 10.0 98.5 0.012 0.012 0.000 2 0 no 0.042 0 0
stop_
save_
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