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 |
|
|
526422 |
2lc4   |
17598 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lc4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_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 0.082
_Stereo_assign_list.Total_e_high_states 75.301
_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 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 13 LYS QB 31 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.069 0 0
1 13 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 14 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 14 PRO QD 11 no 100.0 99.9 0.781 0.782 0.001 12 2 no 0.069 0 0
1 14 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 47 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 16 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 18 ARG QB 25 no 100.0 99.9 1.450 1.451 0.002 8 0 no 0.127 0 0
1 18 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 19 VAL QG 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 20 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 22 PHE QB 37 no 100.0 100.0 0.774 0.774 0.000 7 0 no 0.005 0 0
1 23 LEU QB 19 no 100.0 99.7 1.427 1.431 0.004 10 0 no 0.150 0 0
1 23 LEU QD 3 no 100.0 0.0 0.000 0.019 0.019 16 4 no 0.195 0 0
1 24 GLU QB 64 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 24 GLU QG 63 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 26 PHE QB 9 no 100.0 100.0 3.309 3.309 0.000 12 0 no 0.031 0 0
1 27 ASN QB 2 no 100.0 100.0 3.001 3.001 0.000 16 2 no 0.007 0 0
1 28 ILE QG 52 no 100.0 100.0 1.218 1.218 0.000 5 0 no 0.014 0 0
1 29 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 29 GLU QG 30 no 100.0 100.0 1.698 1.698 0.000 8 2 no 0.007 0 0
1 31 PHE QB 26 no 100.0 100.0 0.848 0.848 0.000 8 1 no 0.022 0 0
1 32 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 33 MET QB 51 no 100.0 100.0 2.561 2.561 0.000 5 0 no 0.016 0 0
1 33 MET QG 1 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.167 0 0
1 34 VAL QG 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0
1 35 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 36 no 100.0 100.0 2.961 2.961 0.000 7 0 no 0.021 0 0
1 37 LEU QD 74 no 0.0 0.0 0.000 0.003 0.003 4 4 no 0.188 0 0
1 38 SER QB 13 no 5.0 0.0 0.000 0.003 0.003 12 4 no 0.188 0 0
1 39 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.056 0 0
1 41 GLN QB 8 no 100.0 100.0 0.184 0.184 0.000 13 4 no 0.003 0 0
1 42 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PHE QB 18 no 100.0 100.0 1.673 1.674 0.000 10 0 no 0.040 0 0
1 46 LEU QB 24 no 100.0 100.0 1.761 1.761 0.000 8 0 no 0.000 0 0
1 46 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 47 VAL QG 4 no 100.0 100.0 14.964 14.964 0.000 15 3 no 0.019 0 0
1 48 LYS QB 35 no 100.0 100.0 1.479 1.479 0.000 7 0 no 0.007 0 0
1 48 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 48 LYS QE 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 48 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLY QA 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.117 0 0
1 52 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 53 VAL QG 14 no 100.0 99.2 1.515 1.528 0.012 11 0 no 0.305 0 0
1 54 HIS QB 5 no 100.0 99.9 2.722 2.724 0.002 15 6 no 0.106 0 0
1 55 ARG QB 50 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.120 0 0
1 55 ARG QD 73 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.120 0 0
1 55 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 56 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 57 ARG QB 42 no 100.0 100.0 1.731 1.731 0.000 6 0 no 0.009 0 0
1 57 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 58 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 15 no 100.0 100.0 1.023 1.023 0.000 11 2 no 0.017 0 0
1 61 TYR QB 98 no 100.0 100.0 0.340 0.341 0.000 2 0 no 0.017 0 0
1 62 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 62 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 64 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 65 ASN QD 7 no 100.0 98.8 0.480 0.486 0.006 13 3 no 0.129 0 0
1 66 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 12 no 100.0 100.0 1.275 1.275 0.000 12 4 no 0.032 0 0
1 68 LYS QB 39 no 100.0 100.0 1.595 1.595 0.000 6 0 no 0.014 0 0
1 68 LYS QE 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0
1 68 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 70 VAL QG 34 no 100.0 99.5 0.371 0.373 0.002 7 0 no 0.074 0 0
1 71 GLY QA 57 no 100.0 99.8 0.800 0.802 0.002 4 0 no 0.071 0 0
1 72 ILE QG 92 no 100.0 100.0 0.992 0.992 0.000 2 0 no 0.000 0 0
1 73 SER QB 6 no 100.0 0.0 0.000 0.004 0.004 14 8 no 0.128 0 0
1 74 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 76 LYS QB 29 no 100.0 100.0 2.327 2.327 0.000 8 2 no 0.013 0 0
1 76 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 76 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 76 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.026 0 0
1 77 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 17 no 100.0 100.0 0.912 0.912 0.000 10 0 no 0.003 0 0
1 79 VAL QG 22 no 100.0 100.0 7.826 7.826 0.000 8 0 no 0.037 0 0
1 80 ILE QG 21 no 100.0 99.6 0.679 0.682 0.003 9 0 no 0.070 0 0
1 81 GLU QB 115 no 100.0 100.0 0.394 0.394 0.000 1 0 no 0.000 0 0
1 81 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.032 0 0
1 82 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QB 56 no 100.0 100.0 2.336 2.336 0.000 4 0 no 0.009 0 0
1 84 PRO QD 16 no 100.0 99.9 0.715 0.716 0.001 11 3 no 0.058 0 0
1 84 PRO QG 33 no 100.0 100.0 2.551 2.551 0.000 7 0 no 0.024 0 0
1 85 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 89 ASN QB 85 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.189 0 0
1 89 ASN QD 10 no 100.0 99.9 0.822 0.823 0.001 12 2 no 0.107 0 0
1 90 TRP QB 20 no 100.0 100.0 0.754 0.754 0.000 9 0 no 0.027 0 0
1 91 LEU QB 77 no 100.0 100.0 2.010 2.010 0.000 3 0 no 0.008 0 0
1 92 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ARG QB 38 no 100.0 100.0 0.591 0.591 0.000 7 4 no 0.036 0 0
1 93 ARG QD 48 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.045 0 0
1 94 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 SER QB 27 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.031 0 0
1 97 LEU QB 82 no 100.0 100.0 0.369 0.369 0.000 2 0 no 0.000 0 0
1 99 LEU QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
1 99 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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