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 |
|
|
368477 |
1aq5   |
4054 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1aq5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_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 0.104
_Stereo_assign_list.Total_e_high_states 38.836
_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 7 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 8 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 CYS QB 65 no 100.0 99.6 0.702 0.704 0.003 6 0 no 0.093 0 0
1 10 GLU QB 27 no 100.0 100.0 1.999 1.999 0.000 9 0 no 0.005 0 0
1 11 CYS QB 87 no 45.0 99.0 0.001 0.001 0.000 4 0 no 0.016 0 0
1 12 LYS QB 86 no 100.0 100.0 0.984 0.984 0.000 4 0 no 0.015 0 0
1 12 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 13 SER QB 39 no 100.0 99.8 1.095 1.097 0.003 8 0 no 0.090 0 0
1 15 VAL QG 15 no 100.0 99.8 0.333 0.334 0.001 14 2 no 0.055 0 0
1 17 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 18 GLN QB 85 no 100.0 100.0 0.234 0.234 0.000 4 0 no 0.005 0 0
1 18 GLN QE 109 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.093 0 0
1 20 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 6 no 100.0 100.0 1.058 1.058 0.000 19 4 no 0.099 0 0
1 22 GLU QB 69 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.082 0 0
1 24 LEU QB 64 no 100.0 100.0 0.010 0.010 0.000 6 0 no 0.000 0 0
1 26 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 28 LEU QB 33 no 100.0 99.9 0.602 0.603 0.001 9 2 no 0.060 0 0
1 28 LEU QD 12 no 95.0 98.8 0.038 0.039 0.000 15 4 no 0.069 0 0
1 29 GLN QB 30 no 100.0 99.1 0.379 0.383 0.003 9 1 no 0.077 0 0
1 30 GLN QB 50 no 100.0 0.2 0.000 0.002 0.002 7 0 no 0.059 0 0
1 30 GLN QG 62 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.085 0 0
1 31 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 LEU QB 49 no 100.0 100.0 0.402 0.403 0.000 7 0 no 0.028 0 0
1 32 LEU QD 36 no 75.0 100.0 0.003 0.003 0.000 9 7 no 0.000 0 0
1 33 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 35 VAL QG 3 no 100.0 87.6 0.046 0.052 0.006 20 4 no 0.228 0 0
1 37 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 38 ARG QB 48 no 100.0 99.8 0.776 0.777 0.002 7 0 no 0.055 0 0
1 38 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 40 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 42 LEU QB 26 no 100.0 99.7 0.707 0.709 0.002 9 0 no 0.071 0 0
1 42 LEU QD 9 no 90.0 100.0 0.032 0.032 0.000 16 6 no 0.000 0 0
1 43 GLU QB 25 no 100.0 100.0 2.768 2.769 0.001 9 0 no 0.049 0 0
1 43 GLU QG 18 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.074 0 0
1 44 ASN QB 82 no 100.0 100.0 0.724 0.724 0.000 4 0 no 0.037 0 0
1 46 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 7 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
2 8 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 CYS QB 60 no 100.0 99.6 0.702 0.705 0.003 6 0 no 0.101 0 0
2 10 GLU QB 24 no 100.0 100.0 1.982 1.982 0.000 9 0 no 0.006 0 0
2 11 CYS QB 81 no 50.0 99.1 0.007 0.007 0.000 4 0 no 0.036 0 0
2 12 LYS QB 80 no 100.0 100.0 0.990 0.990 0.000 4 0 no 0.013 0 0
2 12 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
2 13 SER QB 38 no 100.0 99.8 1.097 1.099 0.003 8 0 no 0.078 0 0
2 15 VAL QG 14 no 100.0 99.9 0.339 0.339 0.000 14 2 no 0.040 0 0
2 17 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 18 GLN QB 79 no 100.0 100.0 0.244 0.244 0.000 4 0 no 0.008 0 0
2 18 GLN QE 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
2 20 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 VAL QG 5 no 100.0 99.9 1.049 1.049 0.001 19 4 no 0.099 0 0
2 22 GLU QB 68 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.073 0 0
2 24 LEU QB 59 no 100.0 100.0 0.009 0.009 0.000 6 0 no 0.000 0 0
2 26 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
2 28 LEU QB 32 no 100.0 99.9 0.606 0.607 0.001 9 2 no 0.090 0 0
2 28 LEU QD 11 no 100.0 98.8 0.042 0.042 0.001 15 4 no 0.060 0 0
2 29 GLN QB 29 no 100.0 99.1 0.381 0.384 0.003 9 1 no 0.064 0 0
2 30 GLN QB 46 no 100.0 0.2 0.000 0.002 0.002 7 0 no 0.059 0 0
2 30 GLN QG 57 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.088 0 0
2 31 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 31 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 32 LEU QB 45 no 100.0 100.0 0.403 0.403 0.000 7 0 no 0.036 0 0
2 32 LEU QD 35 no 70.0 100.0 0.002 0.002 0.000 9 7 no 0.000 0 0
2 33 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
2 35 VAL QG 2 no 100.0 83.5 0.043 0.052 0.009 20 4 no 0.228 0 0
2 37 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
2 38 ARG QB 44 no 100.0 99.8 0.781 0.783 0.002 7 0 no 0.059 0 0
2 38 ARG QD 98 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
2 40 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
2 42 LEU QB 23 no 100.0 99.7 0.705 0.707 0.002 9 0 no 0.057 0 0
2 42 LEU QD 8 no 85.0 100.0 0.030 0.030 0.000 16 6 no 0.000 0 0
2 43 GLU QB 22 no 100.0 99.9 2.786 2.788 0.001 9 0 no 0.054 0 0
2 43 GLU QG 17 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.068 0 0
2 44 ASN QB 76 no 100.0 100.0 0.731 0.731 0.000 4 0 no 0.033 0 0
2 46 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 7 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
3 8 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 9 CYS QB 55 no 100.0 99.5 0.713 0.717 0.004 6 0 no 0.132 0 0
3 10 GLU QB 21 no 100.0 100.0 2.001 2.001 0.000 9 0 no 0.013 0 0
3 11 CYS QB 75 no 35.0 99.8 0.000 0.000 0.000 4 0 no 0.003 0 0
3 12 LYS QB 74 no 100.0 100.0 0.976 0.976 0.000 4 0 no 0.011 0 0
3 12 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
3 13 SER QB 37 no 100.0 99.8 1.096 1.099 0.003 8 0 no 0.068 0 0
3 15 VAL QG 13 no 100.0 99.7 0.331 0.332 0.001 14 2 no 0.065 0 0
3 17 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
3 18 GLN QB 73 no 100.0 100.0 0.233 0.233 0.000 4 0 no 0.021 0 0
3 18 GLN QE 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
3 20 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 21 VAL QG 4 no 100.0 100.0 1.017 1.017 0.000 19 4 no 0.060 0 0
3 22 GLU QB 67 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.078 0 0
3 24 LEU QB 54 no 100.0 100.0 0.010 0.010 0.000 6 0 no 0.000 0 0
3 26 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
3 28 LEU QB 31 no 100.0 99.9 0.602 0.602 0.001 9 2 no 0.069 0 0
3 28 LEU QD 10 no 100.0 98.4 0.038 0.039 0.001 15 4 no 0.090 0 0
3 29 GLN QB 28 no 100.0 99.1 0.384 0.388 0.003 9 1 no 0.072 0 0
3 30 GLN QB 42 no 100.0 0.1 0.000 0.002 0.002 7 0 no 0.067 0 0
3 30 GLN QG 52 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.080 0 0
3 31 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
3 31 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 32 LEU QB 41 no 100.0 100.0 0.408 0.408 0.000 7 0 no 0.048 0 0
3 32 LEU QD 34 no 65.0 100.0 0.002 0.002 0.000 9 7 no 0.000 0 0
3 33 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
3 35 VAL QG 1 no 100.0 85.5 0.043 0.051 0.007 20 4 no 0.221 0 0
3 37 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 37 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
3 38 ARG QB 40 no 100.0 99.7 0.775 0.777 0.002 7 0 no 0.098 0 0
3 38 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
3 40 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
3 42 LEU QB 20 no 100.0 99.7 0.704 0.706 0.002 9 0 no 0.068 0 0
3 42 LEU QD 7 no 90.0 100.0 0.034 0.034 0.000 16 6 no 0.000 0 0
3 43 GLU QB 19 no 100.0 100.0 2.801 2.802 0.001 9 0 no 0.044 0 0
3 43 GLU QG 16 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.068 0 0
3 44 ASN QB 70 no 100.0 100.0 0.731 0.731 0.000 4 0 no 0.038 0 0
3 46 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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