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 |
|
|
387648 |
1mjd   |
5482 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mjd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_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 0.145
_Stereo_assign_list.Total_e_high_states 172.034
_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 9 LEU QD 51 no 35.0 99.9 0.070 0.070 0.000 2 0 no 0.033 0 0
1 18 VAL QG 6 no 100.0 99.9 16.382 16.401 0.018 29 3 no 0.131 0 0
1 20 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 21 TYR QB 17 no 100.0 92.5 0.344 0.372 0.028 11 2 no 0.160 0 0
1 23 ASN QB 20 no 85.0 98.2 0.193 0.197 0.003 11 6 no 0.095 0 0
1 27 TYR QB 42 no 35.0 94.4 0.024 0.025 0.001 4 1 no 0.075 0 0
1 32 VAL QG 9 no 100.0 100.0 17.228 17.229 0.001 25 1 no 0.062 0 0
1 33 TYR QB 22 no 100.0 99.8 0.389 0.390 0.001 10 2 no 0.040 0 0
1 35 VAL QG 3 no 100.0 100.0 23.011 23.013 0.002 33 6 no 0.057 0 0
1 38 ASP QB 33 no 100.0 100.0 0.012 0.012 0.000 6 0 no 0.110 0 0
1 40 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 ARG QB 41 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.123 0 0
1 43 PHE QB 34 no 100.0 98.5 0.002 0.002 0.000 6 1 no 0.120 0 0
1 46 LEU QB 27 no 100.0 100.0 0.005 0.005 0.000 8 2 no 0.095 0 0
1 46 LEU QD 1 no 100.0 100.0 13.676 13.676 0.000 41 10 no 0.025 0 0
1 47 LEU QB 30 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.052 0 0
1 47 LEU QD 4 no 100.0 100.0 19.504 19.507 0.003 32 8 no 0.046 0 0
1 50 LEU QB 45 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.046 0 0
1 50 LEU QD 12 no 100.0 100.0 4.147 4.147 0.000 22 8 no 0.035 0 0
1 53 SER QB 54 no 100.0 100.0 2.668 2.669 0.001 2 2 no 0.042 0 0
1 54 LEU QB 15 no 100.0 98.6 1.393 1.413 0.020 16 9 no 0.155 0 0
1 54 LEU QD 5 no 100.0 100.0 6.625 6.627 0.002 30 8 no 0.055 0 0
1 55 SER QB 50 no 100.0 100.0 0.131 0.131 0.000 2 0 no 0.022 0 0
1 56 ASP QB 32 no 100.0 64.8 0.000 0.001 0.000 7 3 no 0.066 0 0
1 59 ASN QB 40 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.051 0 0
1 60 LEU QB 44 no 95.0 100.0 1.070 1.070 0.000 3 1 no 0.032 0 0
1 60 LEU QD 13 no 100.0 100.0 16.295 16.295 0.001 21 6 no 0.044 0 0
1 61 PRO QB 37 no 100.0 97.0 0.006 0.006 0.000 5 1 no 0.091 0 0
1 61 PRO QD 31 no 100.0 100.0 0.530 0.530 0.000 7 2 no 0.018 0 0
1 62 GLN QE 56 no 60.0 100.0 0.139 0.139 0.000 1 0 no 0.013 0 0
1 64 VAL QG 8 no 100.0 100.0 10.048 10.049 0.001 27 5 no 0.066 0 0
1 65 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 66 TYR QB 14 no 75.0 66.9 0.038 0.057 0.019 16 4 no 0.171 0 0
1 68 TYR QB 23 no 100.0 99.9 0.471 0.471 0.001 9 0 no 0.043 0 0
1 75 LYS QB 53 no 100.0 99.7 0.673 0.674 0.002 2 2 no 0.079 0 0
1 78 SER QB 49 no 75.0 100.0 0.095 0.095 0.000 2 0 no 0.000 0 0
1 79 MET QB 38 no 100.0 99.9 1.173 1.174 0.002 5 2 no 0.053 0 0
1 80 ASP QB 39 no 100.0 100.0 0.017 0.017 0.000 4 0 no 0.136 0 0
1 82 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.012 0 0
1 82 LEU QD 7 no 100.0 99.8 6.467 6.477 0.010 28 6 no 0.096 0 0
1 83 GLU QB 52 no 100.0 100.0 0.006 0.006 0.000 2 1 no 0.000 0 0
1 85 GLY QA 29 no 90.0 95.6 0.196 0.205 0.009 7 1 no 0.104 0 0
1 86 GLU QB 24 no 95.0 100.0 0.064 0.064 0.000 9 1 no 0.008 0 0
1 87 SER QB 26 no 95.0 99.9 0.034 0.034 0.000 8 0 no 0.019 0 0
1 88 TYR QB 28 no 100.0 100.0 0.033 0.033 0.000 7 0 no 0.191 0 0
1 89 VAL QG 11 no 100.0 99.9 5.061 5.066 0.005 22 5 no 0.095 0 0
1 91 SER QB 16 no 100.0 100.0 4.270 4.271 0.002 15 3 no 0.082 0 0
1 96 PHE QB 48 no 70.0 98.3 0.130 0.132 0.002 2 0 no 0.118 0 0
1 98 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 99 VAL QG 2 no 100.0 99.8 3.620 3.625 0.006 34 0 no 0.136 0 0
1 100 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 105 VAL QG 10 no 100.0 100.0 13.684 13.689 0.004 22 3 no 0.099 0 0
1 107 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 VAL QG 18 no 90.0 100.0 1.711 1.711 0.000 11 3 no 0.031 0 0
1 112 ASN QB 36 no 15.0 99.7 0.003 0.003 0.000 5 1 no 0.012 0 0
1 113 VAL QG 43 no 70.0 100.0 0.234 0.234 0.000 4 2 no 0.012 0 0
stop_
save_
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