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 |
|
|
400856 |
1v5s   |
10026 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v5s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.039
_Stereo_assign_list.Total_e_high_states 177.270
_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 3 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 HIS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 10 HIS QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 12 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 HIS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 16 HIS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.085 0 0
1 19 ASN QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QB 77 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.162 0 0
1 21 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 24 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 25 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 25 PRO QD 31 no 100.0 99.8 0.580 0.581 0.001 12 0 no 0.107 0 0
1 25 PRO QG 110 no 100.0 99.6 0.958 0.962 0.004 4 0 no 0.178 0 0
1 28 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 28 GLU QG 108 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.129 0 0
1 29 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 29 ASN QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 22 no 100.0 100.0 0.377 0.377 0.000 15 2 no 0.029 0 0
1 32 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 33 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 35 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 38 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.033 0 0
1 40 GLY QA 29 no 100.0 100.0 2.705 2.706 0.000 13 8 no 0.054 0 0
1 42 MET QB 42 no 100.0 100.0 4.600 4.600 0.000 10 3 no 0.054 0 0
1 42 MET QG 23 no 100.0 100.0 1.130 1.130 0.000 15 3 no 0.062 0 0
1 43 MET QB 41 no 100.0 100.0 1.853 1.853 0.000 10 3 no 0.020 0 0
1 43 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.011 0 0
1 44 ARG QB 34 no 100.0 100.0 0.814 0.814 0.000 11 0 no 0.033 0 0
1 44 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 48 no 100.0 100.0 1.495 1.495 0.000 10 5 no 0.000 0 0
1 46 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.047 0 0
1 47 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 48 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 49 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.013 0 0
1 50 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 50 LEU QD 4 no 100.0 100.0 13.618 13.618 0.000 35 8 no 0.016 0 0
1 53 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 56 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 TYR QB 24 no 100.0 100.0 1.540 1.540 0.000 15 7 no 0.021 0 0
1 58 GLU QB 44 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.076 0 0
1 58 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 59 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLN QG 21 no 100.0 100.0 4.274 4.274 0.000 16 3 no 0.032 0 0
1 60 ARG QB 19 no 100.0 100.0 4.379 4.379 0.000 17 6 no 0.046 0 0
1 60 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.057 0 0
1 60 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 61 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 62 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0
1 63 PHE QB 26 no 100.0 100.0 1.211 1.211 0.000 14 4 no 0.027 0 0
1 64 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 65 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 65 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 28 18 no 0.008 0 0
1 66 PHE QB 9 no 100.0 100.0 2.599 2.600 0.001 24 7 no 0.076 0 0
1 67 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 VAL QG 3 no 100.0 100.0 16.625 16.625 0.000 35 2 no 0.028 0 0
1 69 HIS QB 14 no 100.0 100.0 3.205 3.205 0.000 20 4 no 0.033 0 0
1 71 ASP QB 99 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.196 0 0
1 73 HIS QB 38 no 100.0 99.9 1.668 1.669 0.001 10 2 no 0.142 0 0
1 75 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 76 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 76 ASN QD 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 77 LEU QB 25 no 100.0 100.0 4.202 4.202 0.001 14 3 no 0.123 0 0
1 77 LEU QD 8 no 100.0 100.0 18.427 18.428 0.001 25 5 no 0.128 0 0
1 78 VAL QG 1 no 100.0 100.0 9.589 9.589 0.000 37 7 no 0.047 0 0
1 79 GLN QB 10 no 100.0 100.0 1.655 1.656 0.000 21 4 no 0.045 0 0
1 79 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.019 0 0
1 79 GLN QG 85 no 100.0 100.0 1.408 1.408 0.001 5 0 no 0.074 0 0
1 80 TRP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 MET QG 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.025 0 0
1 83 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 84 VAL QG 2 no 100.0 100.0 17.359 17.359 0.000 37 15 no 0.020 0 0
1 87 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 88 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 90 LEU QD 69 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.173 0 0
1 91 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 92 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 92 LEU QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASN QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 5 no 100.0 100.0 21.057 21.057 0.000 31 6 no 0.062 0 0
1 96 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 96 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 96 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 97 PHE QB 32 no 100.0 99.9 0.468 0.468 0.000 12 2 no 0.071 0 0
1 98 LYS QB 52 no 100.0 100.0 3.441 3.442 0.001 8 0 no 0.132 0 0
1 98 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ARG QB 51 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.229 0 0
1 99 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 100 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 101 SER QB 49 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.135 0 0
1 102 GLY QA 64 no 95.0 100.0 0.872 0.872 0.000 7 1 no 0.000 0 0
1 104 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.027 0 0
1 105 ILE QG 35 no 100.0 99.9 1.224 1.225 0.001 11 4 no 0.060 0 0
1 107 PHE QB 11 no 100.0 100.0 2.398 2.398 0.001 21 8 no 0.053 0 0
1 108 LYS QB 20 no 100.0 100.0 4.071 4.071 0.000 16 1 no 0.013 0 0
1 108 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 109 ASN QB 18 no 100.0 100.0 2.695 2.695 0.000 17 3 no 0.019 0 0
1 109 ASN QD 16 no 100.0 99.9 1.054 1.054 0.001 18 6 no 0.055 0 0
1 110 ILE QG 13 no 100.0 100.0 0.791 0.791 0.000 20 3 no 0.020 0 0
1 112 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 113 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ILE QG 12 no 100.0 100.0 5.157 5.158 0.001 20 2 no 0.073 0 0
1 116 ASN QB 65 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 116 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 GLU QB 33 no 100.0 100.0 1.204 1.204 0.000 12 4 no 0.000 0 0
1 117 GLU QG 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 118 LEU QB 17 no 100.0 100.0 5.135 5.135 0.000 17 3 no 0.008 0 0
1 118 LEU QD 6 no 100.0 100.0 7.965 7.965 0.000 28 4 no 0.052 0 0
1 119 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.001 0 0
1 122 GLY QA 80 no 100.0 100.0 1.517 1.517 0.000 6 1 no 0.066 0 0
1 123 PRO QB 79 no 100.0 99.9 1.913 1.914 0.001 6 1 no 0.119 0 0
1 123 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
stop_
save_
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