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 |
|
|
405287 |
1x5f   |
11119 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.014
_Stereo_assign_list.Total_e_high_states 546.163
_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 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 PRO QB 96 no 100.0 100.0 1.221 1.221 0.000 5 0 no 0.000 0 0
1 16 PRO QD 74 no 100.0 100.0 2.386 2.386 0.000 9 4 no 0.000 0 0
1 17 LEU QB 42 no 100.0 100.0 1.695 1.695 0.000 16 13 no 0.003 0 0
1 17 LEU QD 10 no 100.0 100.0 18.748 18.748 0.000 32 16 no 0.009 0 0
1 18 PRO QB 80 no 100.0 100.0 0.987 0.987 0.000 7 2 no 0.009 0 0
1 18 PRO QD 13 no 100.0 100.0 6.215 6.215 0.000 26 16 no 0.008 0 0
1 18 PRO QG 19 no 100.0 100.0 3.511 3.511 0.000 23 12 no 0.007 0 0
1 19 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QB 53 no 100.0 100.0 0.583 0.583 0.000 13 6 no 0.007 0 0
1 21 PRO QD 38 no 100.0 100.0 3.161 3.161 0.000 17 5 no 0.003 0 0
1 21 PRO QG 37 no 100.0 100.0 3.024 3.024 0.000 17 5 no 0.012 0 0
1 22 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 22 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.009 0 0
1 24 VAL QG 4 no 100.0 100.0 44.323 44.323 0.000 45 19 no 0.004 0 0
1 25 VAL QG 28 no 100.0 100.0 33.215 33.215 0.000 20 6 no 0.026 0 0
1 27 SER QB 17 no 100.0 100.0 2.471 2.471 0.000 25 8 no 0.026 0 0
1 28 LEU QD 12 no 100.0 100.0 6.842 6.842 0.000 28 8 no 0.049 0 0
1 29 VAL QG 9 no 100.0 100.0 37.700 37.700 0.000 35 7 no 0.005 0 0
1 30 SER QB 21 no 100.0 100.0 1.913 1.913 0.000 22 4 no 0.038 0 0
1 32 ARG QB 59 no 100.0 100.0 4.018 4.018 0.000 11 4 no 0.010 0 0
1 32 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 ARG QG 56 no 100.0 100.0 1.620 1.620 0.000 11 2 no 0.006 0 0
1 33 PHE QB 45 no 100.0 100.0 0.510 0.510 0.000 15 3 no 0.007 0 0
1 34 ILE QG 18 no 100.0 100.0 1.379 1.379 0.000 24 5 no 0.028 0 0
1 35 LYS QB 22 no 100.0 100.0 4.360 4.360 0.000 22 6 no 0.017 0 0
1 35 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 35 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 35 LYS QG 25 no 100.0 100.0 3.329 3.329 0.000 21 8 no 0.000 0 0
1 36 LEU QB 16 no 100.0 100.0 1.503 1.503 0.000 25 7 no 0.033 0 0
1 36 LEU QD 1 no 100.0 100.0 26.697 26.697 0.000 54 25 no 0.015 0 0
1 38 TRP QB 30 no 100.0 100.0 2.762 2.762 0.000 19 6 no 0.014 0 0
1 39 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 39 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 41 PRO QB 50 no 100.0 100.0 1.509 1.509 0.000 14 3 no 0.060 0 0
1 41 PRO QD 40 no 100.0 100.0 0.714 0.714 0.000 17 6 no 0.013 0 0
1 41 PRO QG 61 no 100.0 100.0 1.168 1.168 0.000 11 6 no 0.000 0 0
1 43 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 44 ASP QB 14 no 100.0 100.0 5.461 5.462 0.001 26 19 no 0.060 0 0
1 45 PRO QB 129 no 100.0 100.0 1.370 1.370 0.000 2 0 no 0.007 0 0
1 45 PRO QD 76 no 100.0 100.0 2.120 2.120 0.000 8 1 no 0.000 0 0
1 45 PRO QG 97 no 100.0 100.0 0.734 0.734 0.000 5 1 no 0.028 0 0
1 46 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 47 GLY QA 60 no 100.0 100.0 0.640 0.640 0.000 11 5 no 0.000 0 0
1 49 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 50 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QD 5 no 100.0 100.0 21.743 21.743 0.000 44 25 no 0.013 0 0
1 52 TYR QB 41 no 100.0 100.0 3.292 3.292 0.000 16 4 no 0.015 0 0
1 52 TYR QD 69 no 100.0 100.0 22.656 22.656 0.000 10 3 no 0.004 0 0
1 54 VAL QG 2 no 100.0 100.0 52.125 52.125 0.000 49 17 no 0.019 0 0
1 55 PHE QB 36 no 100.0 100.0 3.304 3.304 0.000 17 5 no 0.009 0 0
1 56 TYR QB 43 no 100.0 100.0 1.857 1.857 0.000 15 2 no 0.004 0 0
1 59 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 59 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.017 0 0
1 63 ARG QB 105 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 63 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 64 GLU QB 57 no 100.0 100.0 4.537 4.537 0.000 11 3 no 0.009 0 0
1 64 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 ARG QB 47 no 100.0 100.0 2.245 2.245 0.000 14 0 no 0.004 0 0
1 66 VAL QG 8 no 100.0 100.0 10.641 10.641 0.000 35 5 no 0.002 0 0
1 67 GLU QB 35 no 100.0 100.0 0.697 0.697 0.000 17 4 no 0.000 0 0
1 67 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 HIS QB 62 no 100.0 100.0 4.173 4.173 0.000 11 7 no 0.001 0 0
1 72 PRO QB 79 no 100.0 100.0 0.866 0.866 0.000 7 0 no 0.005 0 0
1 72 PRO QD 73 no 100.0 100.0 1.453 1.453 0.000 9 4 no 0.000 0 0
1 72 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 74 GLU QB 49 no 100.0 100.0 3.014 3.014 0.000 14 3 no 0.001 0 0
1 75 MET QB 65 no 100.0 100.0 4.189 4.189 0.000 10 0 no 0.014 0 0
1 75 MET QG 66 no 100.0 100.0 3.781 3.781 0.000 10 1 no 0.000 0 0
1 76 GLN QG 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 77 VAL QG 15 no 100.0 100.0 23.633 23.633 0.000 25 6 no 0.012 0 0
1 80 GLN QB 52 no 100.0 100.0 1.407 1.407 0.000 14 6 no 0.000 0 0
1 80 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 80 GLN QG 48 no 100.0 99.8 1.338 1.340 0.003 14 1 no 0.123 0 0
1 81 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 LEU QB 46 no 100.0 100.0 1.836 1.836 0.000 15 4 no 0.000 0 0
1 82 LEU QD 6 no 100.0 100.0 25.804 25.804 0.000 40 8 no 0.019 0 0
1 83 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 83 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.011 0 0
1 84 PRO QB 33 no 100.0 100.0 1.528 1.528 0.000 17 0 no 0.000 0 0
1 84 PRO QD 39 no 100.0 100.0 6.409 6.409 0.000 17 6 no 0.015 0 0
1 84 PRO QG 72 no 100.0 100.0 1.186 1.186 0.000 9 0 no 0.005 0 0
1 87 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 TYR QB 34 no 100.0 100.0 2.477 2.477 0.001 17 3 no 0.068 0 0
1 89 ILE QG 32 no 100.0 100.0 0.808 0.808 0.000 17 0 no 0.003 0 0
1 90 PHE QB 20 no 100.0 100.0 1.689 1.689 0.000 23 16 no 0.019 0 0
1 91 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 92 VAL QG 3 no 100.0 100.0 36.103 36.103 0.000 47 20 no 0.021 0 0
1 93 MET QB 26 no 100.0 100.0 1.021 1.021 0.000 20 2 no 0.001 0 0
1 93 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.042 0 0
1 95 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLN QE 58 no 100.0 100.0 0.485 0.485 0.000 11 4 no 0.006 0 0
1 95 GLN QG 29 no 100.0 100.0 2.160 2.161 0.000 19 3 no 0.055 0 0
1 96 ASN QB 71 no 100.0 100.0 2.258 2.258 0.000 10 4 no 0.006 0 0
1 96 ASN QD 31 no 100.0 100.0 4.072 4.072 0.000 18 12 no 0.012 0 0
1 97 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 HIS QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 99 GLY QA 81 no 100.0 100.0 1.228 1.228 0.000 7 3 no 0.002 0 0
1 100 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.018 0 0
1 101 GLY QA 24 no 100.0 100.0 3.394 3.394 0.000 22 18 no 0.004 0 0
1 102 GLU QB 64 no 100.0 100.0 0.541 0.541 0.000 10 0 no 0.028 0 0
1 104 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 106 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 23 no 100.0 100.0 3.774 3.774 0.000 22 13 no 0.005 0 0
1 107 LEU QD 11 no 100.0 100.0 19.308 19.308 0.000 29 11 no 0.017 0 0
1 108 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 VAL QG 7 no 100.0 100.0 27.442 27.442 0.000 36 12 no 0.007 0 0
1 110 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 112 GLN QB 51 no 100.0 99.9 6.708 6.713 0.005 14 4 no 0.082 0 0
1 112 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 113 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 113 PRO QD 44 no 100.0 100.0 0.556 0.556 0.000 15 3 no 0.000 0 0
1 113 PRO QG 99 no 100.0 100.0 0.524 0.524 0.000 4 0 no 0.007 0 0
1 114 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 116 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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