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 |
|
|
471479 |
2l05   |
17030 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l05
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_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 0.040
_Stereo_assign_list.Total_e_high_states 143.932
_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 MET QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 13 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 18 PRO QB 63 no 100.0 100.0 1.126 1.126 0.000 7 0 no 0.027 0 0
1 18 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 PRO QG 62 no 100.0 100.0 1.368 1.368 0.000 7 0 no 0.026 0 0
1 19 ILE QG 47 no 50.0 99.8 0.047 0.048 0.000 9 0 no 0.031 0 0
1 20 VAL QG 8 no 100.0 100.0 15.028 15.028 0.000 24 2 no 0.036 0 0
1 21 ARG QB 22 no 100.0 100.0 1.042 1.042 0.000 15 4 no 0.031 0 0
1 21 ARG QD 38 no 45.0 95.9 0.047 0.049 0.002 11 6 no 0.105 0 0
1 21 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 22 VAL QG 9 no 100.0 100.0 15.602 15.603 0.001 24 5 no 0.065 0 0
1 23 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 24 LEU QD 7 no 100.0 100.0 15.314 15.315 0.001 26 7 no 0.068 0 0
1 25 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 PRO QD 17 no 95.0 99.9 0.308 0.308 0.000 17 7 no 0.045 0 0
1 25 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.024 0 0
1 26 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 LYS QE 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.001 0 0
1 28 GLN QE 100 no 30.0 96.3 0.062 0.065 0.002 4 0 no 0.218 0 0
1 28 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 29 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 ARG QD 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.147 0 0
1 29 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 VAL QG 30 no 100.0 100.0 3.976 3.977 0.000 13 0 no 0.027 0 0
1 32 VAL QG 10 no 100.0 100.0 4.485 4.485 0.000 20 4 no 0.032 0 0
1 33 PRO QB 75 no 85.0 99.9 0.116 0.116 0.000 6 0 no 0.048 0 0
1 33 PRO QD 48 no 65.0 100.0 0.014 0.014 0.000 9 2 no 0.000 0 0
1 33 PRO QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QB 57 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.167 0 0
1 35 ARG QD 56 no 0.0 0.0 0.000 0.002 0.002 8 2 no 0.101 0 0
1 35 ARG QG 37 no 100.0 99.9 0.852 0.853 0.001 11 1 no 0.051 0 0
1 36 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 37 GLY QA 64 no 100.0 100.0 0.063 0.063 0.000 7 2 no 0.000 0 0
1 38 VAL QG 6 no 100.0 100.0 17.704 17.707 0.003 27 11 no 0.167 0 0
1 40 VAL QG 4 no 100.0 100.0 16.488 16.488 0.000 27 2 no 0.021 0 0
1 41 ARG QB 19 no 80.0 63.1 0.003 0.004 0.002 16 4 no 0.095 0 0
1 41 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QG 31 no 100.0 99.8 2.202 2.207 0.005 12 2 no 0.101 0 0
1 42 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 43 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.021 0 0
1 44 LEU QB 28 no 100.0 100.0 0.765 0.765 0.000 14 6 no 0.006 0 0
1 44 LEU QD 20 no 100.0 100.0 4.285 4.285 0.000 16 5 no 0.022 0 0
1 45 LYS QB 27 no 100.0 100.0 1.007 1.007 0.000 14 6 no 0.000 0 0
1 45 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 45 LYS QE 84 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.114 0 0
1 45 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 74 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 46 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 11 no 55.0 100.0 0.100 0.100 0.000 19 6 no 0.000 0 0
1 48 LEU QD 2 no 100.0 100.0 3.917 3.917 0.000 30 14 no 0.018 0 0
1 49 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 50 MET QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 MET QG 55 no 45.0 100.0 0.005 0.005 0.000 8 2 no 0.000 0 0
1 51 ARG QB 24 no 100.0 100.0 0.823 0.823 0.000 14 2 no 0.068 0 0
1 51 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 53 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 53 LEU QD 18 no 100.0 100.0 3.850 3.850 0.000 17 8 no 0.041 0 0
1 54 ILE QG 25 no 100.0 100.0 0.309 0.309 0.000 14 4 no 0.011 0 0
1 55 PRO QB 78 no 65.0 100.0 0.181 0.181 0.000 6 1 no 0.030 0 0
1 55 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 55 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 58 CYS QB 14 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.035 0 0
1 60 VAL QG 1 no 100.0 100.0 6.799 6.801 0.002 42 15 no 0.059 0 0
1 61 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 62 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.089 0 0
1 63 ILE QG 12 no 100.0 100.0 1.167 1.167 0.000 18 1 no 0.026 0 0
1 64 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 65 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 66 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 68 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 68 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 LYS QG 36 no 100.0 98.9 0.128 0.129 0.001 11 1 no 0.065 0 0
1 69 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 69 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 70 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 70 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ILE QG 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 GLY QA 67 no 100.0 99.9 0.968 0.969 0.001 6 0 no 0.086 0 0
1 73 TRP QB 43 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.095 0 0
1 74 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 ASP QB 40 no 100.0 100.0 0.686 0.686 0.000 10 0 no 0.030 0 0
1 77 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.026 0 0
1 78 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 TRP QB 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 80 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 80 LEU QD 15 no 100.0 100.0 1.587 1.587 0.001 18 7 no 0.054 0 0
1 82 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 84 GLU QG 45 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.105 0 0
1 85 LEU QB 16 no 100.0 99.8 0.257 0.258 0.000 18 11 no 0.049 0 0
1 85 LEU QD 3 no 100.0 100.0 7.976 7.977 0.000 29 14 no 0.023 0 0
1 86 HIS QB 39 no 90.0 100.0 0.012 0.012 0.000 10 0 no 0.000 0 0
1 87 VAL QG 5 no 100.0 99.9 3.590 3.593 0.002 27 10 no 0.085 0 0
1 88 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QG 49 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.113 0 0
1 89 VAL QG 21 no 100.0 100.0 5.940 5.940 0.000 15 4 no 0.042 0 0
1 90 LEU QB 42 no 100.0 100.0 0.551 0.551 0.000 10 4 no 0.000 0 0
1 90 LEU QD 13 no 100.0 100.0 3.139 3.139 0.000 18 4 no 0.086 0 0
1 91 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 91 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 92 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 VAL QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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