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 |
|
|
447502 |
2kpt   |
16569 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_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 0.280
_Stereo_assign_list.Total_e_high_states 181.420
_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 LEU QD 69 no 75.0 99.9 1.228 1.230 0.002 7 0 no 0.126 0 0
1 8 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 10 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 11 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 14 GLN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 GLN QE 112 no 95.0 87.2 0.006 0.007 0.001 4 2 no 0.349 0 0
1 15 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 16 ASN QB 24 no 70.0 99.6 0.208 0.208 0.001 17 5 no 0.086 0 0
1 16 ASN QD 17 no 90.0 99.3 0.575 0.579 0.004 20 9 no 0.104 0 0
1 17 VAL QG 13 no 100.0 100.0 8.744 8.745 0.001 28 3 no 0.068 0 0
1 19 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 20 TYR QB 34 no 100.0 100.0 1.256 1.256 0.000 14 4 no 0.058 0 0
1 23 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 23 GLN QE 90 no 100.0 99.9 0.181 0.181 0.000 5 0 no 0.061 0 0
1 24 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.065 0 0
1 28 ASP QB 22 no 100.0 99.9 1.164 1.165 0.001 17 2 no 0.097 0 0
1 29 ILE QG 61 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.044 0 0
1 31 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ASN QD 79 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0
1 32 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.086 0 0
1 33 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 38 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 VAL QG 12 no 100.0 100.0 10.535 10.535 0.000 29 0 no 0.039 0 0
1 40 LYS QB 37 no 100.0 99.6 0.275 0.276 0.001 14 6 no 0.076 0 0
1 40 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.069 0 0
1 40 LYS QE 27 no 100.0 0.0 0.000 0.001 0.001 16 12 no 0.104 0 0
1 40 LYS QG 29 no 95.0 99.8 0.172 0.172 0.000 15 3 no 0.055 0 0
1 43 GLU QB 41 no 5.0 100.0 0.107 0.107 0.000 13 6 no 0.027 0 0
1 43 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QE 121 no 75.0 100.0 0.441 0.442 0.000 2 0 no 0.042 0 0
1 44 GLN QG 102 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.192 0 0
1 45 LYS QB 46 no 100.0 99.8 1.377 1.379 0.002 11 1 no 0.084 0 0
1 45 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 45 LYS QG 20 no 100.0 99.8 1.340 1.342 0.002 19 9 no 0.085 0 0
1 46 VAL QG 5 no 100.0 100.0 13.523 13.525 0.002 41 19 no 0.076 0 0
1 47 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.094 0 0
1 48 PHE QB 33 no 25.0 64.0 0.023 0.036 0.013 14 3 no 0.170 0 0
1 49 VAL QG 10 no 100.0 100.0 6.803 6.803 0.000 32 4 no 0.029 0 0
1 50 VAL QG 14 no 100.0 99.9 13.479 13.491 0.012 28 5 no 0.304 0 0
1 51 PHE QB 51 no 100.0 100.0 0.228 0.228 0.000 10 0 no 0.000 0 0
1 52 LEU QB 39 no 100.0 99.8 0.132 0.132 0.000 13 3 no 0.051 0 0
1 52 LEU QD 6 no 100.0 100.0 16.743 16.748 0.004 39 8 no 0.147 0 0
1 54 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 55 PHE QB 88 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.079 0 0
1 56 ASP QB 86 no 0.0 0.0 0.000 0.004 0.004 6 2 no 0.149 0 0
1 58 VAL QG 11 no 100.0 100.0 24.690 24.695 0.005 32 7 no 0.152 0 0
1 60 PRO QB 30 no 30.0 26.3 0.004 0.016 0.012 15 4 no 0.184 0 0
1 60 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 60 PRO QG 28 no 90.0 99.8 0.051 0.051 0.000 15 2 no 0.029 0 0
1 61 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.041 0 0
1 63 TRP QB 21 no 100.0 99.9 2.190 2.192 0.002 18 3 no 0.098 0 0
1 65 GLN QB 100 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.090 0 0
1 65 GLN QE 115 no 0.0 0.0 0.000 0.002 0.002 4 4 no 0.120 0 0
1 65 GLN QG 120 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.101 0 0
1 66 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.037 0 0
1 66 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 68 LEU QB 36 no 45.0 98.9 0.337 0.341 0.004 14 6 no 0.161 0 0
1 68 LEU QD 3 no 90.0 99.4 7.752 7.796 0.044 44 15 no 0.372 0 0
1 69 GLN QE 130 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.148 0 0
1 69 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASN QB 42 no 100.0 0.0 0.000 0.010 0.010 12 2 no 0.198 0 0
1 71 ASN QD 45 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.130 0 0
1 74 GLY QA 49 no 90.0 99.3 0.447 0.450 0.003 10 0 no 0.236 0 0
1 75 ASN QB 87 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.081 0 0
1 75 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.065 0 0
1 76 VAL QG 7 no 100.0 100.0 7.527 7.529 0.002 36 10 no 0.082 0 0
1 77 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 77 LEU QD 1 no 95.0 99.7 8.488 8.510 0.023 50 13 no 0.298 0 0
1 79 TYR QB 15 no 100.0 99.7 1.596 1.600 0.005 22 10 no 0.298 0 0
1 81 LEU QB 26 no 95.0 0.0 0.000 0.000 0.000 16 8 no 0.022 0 0
1 81 LEU QD 2 no 100.0 99.9 7.498 7.506 0.008 46 13 no 0.130 0 0
1 83 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PRO QG 129 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.054 0 0
1 84 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.080 0 0
1 86 ARG QG 95 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0
1 87 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 87 GLN QE 114 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.079 0 0
1 87 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 TYR QB 19 no 70.0 99.9 0.023 0.023 0.000 19 9 no 0.016 0 0
1 89 GLY QA 44 no 100.0 100.0 0.168 0.168 0.000 12 4 no 0.000 0 0
1 90 ILE QG 53 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.060 0 0
1 91 GLN QB 25 no 100.0 100.0 0.718 0.718 0.000 16 5 no 0.060 0 0
1 91 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0
1 91 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 92 GLY QA 16 no 80.0 99.6 0.200 0.201 0.001 20 9 no 0.078 0 0
1 93 GLY QA 65 no 25.0 100.0 0.005 0.005 0.000 8 4 no 0.000 0 0
1 95 GLN QB 38 no 100.0 100.0 0.928 0.928 0.000 13 3 no 0.000 0 0
1 95 GLN QE 118 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.227 0 0
1 95 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 TRP QB 40 no 100.0 98.5 0.099 0.100 0.002 13 6 no 0.176 0 0
1 98 ASP QB 75 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0
1 100 GLU QB 31 no 80.0 98.7 0.144 0.146 0.002 14 2 no 0.095 0 0
1 101 LEU QB 35 no 100.0 100.0 0.455 0.455 0.000 14 5 no 0.025 0 0
1 101 LEU QD 9 no 100.0 100.0 7.495 7.498 0.002 33 13 no 0.202 0 0
1 102 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 105 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 106 ASN QB 73 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.099 0 0
1 106 ASN QD 68 no 50.0 99.6 0.449 0.451 0.002 7 0 no 0.147 0 0
1 109 PHE QB 48 no 80.0 100.0 0.132 0.133 0.000 10 0 no 0.035 0 0
1 110 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 110 GLN QG 92 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.164 0 0
1 112 LEU QB 32 no 100.0 100.0 0.433 0.433 0.000 14 3 no 0.007 0 0
1 112 LEU QD 8 no 100.0 100.0 11.034 11.034 0.001 34 5 no 0.045 0 0
1 113 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 GLN QB 47 no 90.0 98.1 0.473 0.482 0.009 11 2 no 0.151 0 0
1 115 GLU QB 72 no 100.0 100.0 0.228 0.228 0.000 6 0 no 0.000 0 0
1 116 ASP QB 52 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.117 0 0
1 117 TRP QB 23 no 100.0 62.7 0.011 0.017 0.007 17 4 no 0.130 0 0
1 119 GLY QA 64 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.083 0 0
1 122 LEU QB 43 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.083 0 0
1 124 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 124 LEU QD 4 no 100.0 100.0 14.881 14.883 0.002 41 13 no 0.105 0 0
1 126 GLU QG 56 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.135 0 0
1 127 SER QB 71 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.087 0 0
1 128 VAL QG 18 no 90.0 99.5 2.613 2.625 0.012 19 0 no 0.297 0 0
1 139 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.045 0 0
1 141 LEU QD 70 no 60.0 99.4 1.533 1.542 0.009 7 2 no 0.272 0 0
stop_
save_
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