NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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416968 |
2dlh   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dlh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 6.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.807
_Stereo_assign_list.Total_e_high_states 164.338
_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 8 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 41 no 100.0 100.0 1.396 1.396 0.000 14 6 no 0.004 0 0
1 15 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 GLN QB 112 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.129 0 0
1 18 PRO QB 18 no 100.0 100.0 2.511 2.511 0.000 17 4 no 0.020 0 0
1 18 PRO QD 21 no 100.0 100.0 2.868 2.868 0.000 16 2 no 0.009 0 0
1 18 PRO QG 27 no 100.0 100.0 0.718 0.718 0.000 15 2 no 0.005 0 0
1 19 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.011 0 0
1 20 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 22 PRO QB 54 no 100.0 100.0 1.229 1.229 0.000 11 1 no 0.051 0 0
1 22 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 23 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 24 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 25 VAL QG 10 no 100.0 0.0 0.000 0.015 0.015 20 8 no 0.283 0 0
1 26 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 26 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 MET QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 MET QG 34 no 100.0 0.0 0.000 0.004 0.004 14 0 no 0.192 0 0
1 30 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 30 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 35 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 GLN QB 3 no 100.0 99.9 3.490 3.492 0.002 24 6 no 0.117 0 0
1 38 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TRP QB 31 no 100.0 100.0 2.488 2.489 0.001 15 5 no 0.066 0 0
1 40 LYS QB 16 no 100.0 100.0 1.790 1.790 0.000 18 6 no 0.026 0 0
1 40 LYS QD 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 41 GLU QB 78 no 100.0 100.0 2.450 2.450 0.000 8 5 no 0.002 0 0
1 42 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 PRO QD 9 no 100.0 64.3 4.675 7.274 2.599 20 8 yes 2.548 15 15
1 42 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 44 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QB 11 no 100.0 53.5 1.527 2.855 1.328 20 9 yes 1.174 20 20
1 45 PRO QD 17 no 100.0 0.0 0.000 1.070 1.070 18 8 yes 1.036 20 20
1 45 PRO QG 30 no 100.0 20.3 0.652 3.207 2.556 15 4 yes 1.617 20 20
1 46 ASN QD 37 no 100.0 100.0 0.683 0.683 0.000 14 4 no 0.008 0 0
1 47 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.006 0 0
1 48 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 49 ILE QG 36 no 100.0 100.0 1.145 1.145 0.000 14 4 no 0.002 0 0
1 50 GLN QB 53 no 100.0 100.0 1.678 1.678 0.000 11 0 no 0.004 0 0
1 50 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 50 GLN QG 7 no 100.0 100.0 0.739 0.739 0.000 20 2 no 0.002 0 0
1 51 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.002 0 0
1 52 TYR QD 70 no 75.0 70.4 15.594 22.164 6.570 8 1 yes 3.138 20 27
1 52 TYR QE 65 no 75.0 71.4 9.727 13.615 3.888 9 2 yes 2.329 19 30
1 53 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 54 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 55 TYR QB 24 no 100.0 100.0 0.554 0.554 0.000 16 6 no 0.013 0 0
1 56 TYR QB 23 no 100.0 100.0 2.483 2.483 0.000 16 4 no 0.010 0 0
1 56 TYR QD 122 no 0.0 0.0 0.000 0.437 0.437 2 0 yes 0.872 0 15
1 58 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 PRO QB 43 no 100.0 100.0 1.825 1.825 0.000 13 4 no 0.000 0 0
1 60 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 PRO QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QB 15 no 100.0 100.0 1.515 1.515 0.000 18 6 no 0.026 0 0
1 62 GLN QE 91 no 100.0 100.0 2.728 2.728 0.000 6 4 no 0.007 0 0
1 62 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 VAL QG 2 no 0.0 0.0 0.000 0.000 0.000 28 6 no 0.028 0 0
1 65 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 67 TRP QB 48 no 100.0 100.0 1.113 1.113 0.000 12 2 no 0.000 0 0
1 68 MET QB 52 no 100.0 100.0 0.678 0.678 0.000 11 0 no 0.000 0 0
1 69 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 69 LYS QE 73 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 69 LYS QG 47 no 100.0 100.0 0.445 0.445 0.000 12 2 no 0.002 0 0
1 70 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 71 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 72 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.010 0 0
1 74 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 GLN QB 55 no 100.0 61.3 2.106 3.434 1.328 11 2 yes 1.617 15 20
1 76 GLN QE 61 no 100.0 100.0 1.418 1.418 0.000 10 3 no 0.002 0 0
1 76 GLN QG 51 no 100.0 100.0 1.672 1.672 0.000 11 0 no 0.005 0 0
1 77 ILE QG 29 no 100.0 100.0 2.478 2.478 0.000 15 4 no 0.002 0 0
1 80 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 81 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.003 0 0
1 82 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 64 no 100.0 100.0 2.262 2.262 0.000 9 2 no 0.000 0 0
1 83 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.007 0 0
1 84 VAL QG 12 no 0.0 0.0 0.000 0.002 0.002 20 12 no 0.098 0 0
1 85 PRO QB 94 no 100.0 100.0 1.582 1.582 0.000 5 0 no 0.000 0 0
1 85 PRO QD 28 no 100.0 100.0 2.000 2.000 0.000 15 4 no 0.000 0 0
1 85 PRO QG 63 no 100.0 100.0 2.624 2.624 0.000 9 1 no 0.035 0 0
1 86 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 25 no 100.0 100.0 1.694 1.694 0.000 16 7 no 0.013 0 0
1 87 LYS QD 72 no 100.0 100.0 0.912 0.912 0.000 8 2 no 0.004 0 0
1 87 LYS QE 66 no 100.0 100.0 0.811 0.811 0.000 9 6 no 0.000 0 0
1 87 LYS QG 39 no 100.0 100.0 2.103 2.103 0.000 14 6 no 0.002 0 0
1 89 TYR QB 60 no 100.0 100.0 2.717 2.717 0.000 10 1 no 0.000 0 0
1 90 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 91 VAL QG 1 no 100.0 100.0 32.876 32.876 0.000 34 6 no 0.008 0 0
1 92 LYS QB 6 no 100.0 100.0 2.004 2.004 0.000 21 10 no 0.001 0 0
1 92 LYS QD 4 no 100.0 100.0 1.667 1.667 0.000 24 14 no 0.008 0 0
1 92 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 93 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.027 0 0
1 94 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.023 0 0
1 96 PHE QB 56 no 100.0 100.0 2.964 2.964 0.000 10 0 no 0.028 0 0
1 99 ILE QG 22 no 100.0 100.0 1.852 1.852 0.000 16 4 no 0.004 0 0
1 100 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 101 ASP QB 44 no 100.0 100.0 1.361 1.361 0.000 13 6 no 0.002 0 0
1 102 GLY QA 19 no 100.0 100.0 0.590 0.590 0.000 17 12 no 0.007 0 0
1 103 PRO QB 98 no 100.0 100.0 0.976 0.976 0.000 4 0 no 0.000 0 0
1 103 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 PRO QG 46 no 100.0 100.0 2.070 2.070 0.000 12 2 no 0.011 0 0
1 104 LEU QB 35 no 100.0 100.0 1.267 1.267 0.000 14 4 no 0.007 0 0
1 104 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.005 0 0
1 105 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 106 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 108 ILE QG 45 no 100.0 100.0 1.083 1.083 0.000 12 1 no 0.001 0 0
1 109 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 109 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 110 VAL QG 13 no 0.0 0.0 0.000 0.000 0.000 18 0 no 0.011 0 0
1 111 ILE QG 26 no 100.0 100.0 4.084 4.084 0.000 15 0 no 0.021 0 0
1 113 GLN QB 67 no 100.0 99.9 0.658 0.659 0.001 8 0 no 0.065 0 0
1 113 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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