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 |
|
|
419942 |
2edy   |
10266 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2edy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.6
_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 12.398
_Stereo_assign_list.Total_e_high_states 633.964
_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 7 GLY QA 77 no 100.0 100.0 1.747 1.747 0.000 11 4 no 0.000 0 0
1 8 PRO QB 60 no 100.0 100.0 3.394 3.394 0.000 15 5 no 0.014 0 0
1 8 PRO QD 31 no 100.0 100.0 1.893 1.893 0.000 22 4 no 0.015 0 0
1 8 PRO QG 66 no 100.0 100.0 3.129 3.129 0.000 13 3 no 0.018 0 0
1 9 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 10 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 PHE QB 35 no 100.0 100.0 3.120 3.120 0.000 22 14 no 0.007 0 0
1 12 PRO QB 47 no 100.0 100.0 3.066 3.066 0.000 18 10 no 0.006 0 0
1 12 PRO QD 28 no 100.0 100.0 1.930 1.930 0.000 23 10 no 0.019 0 0
1 12 PRO QG 36 no 100.0 100.0 2.066 2.066 0.000 21 13 no 0.018 0 0
1 13 GLN QB 56 no 100.0 100.0 2.476 2.476 0.000 16 6 no 0.030 0 0
1 13 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.057 0 0
1 14 ASN QB 46 no 100.0 100.0 5.570 5.570 0.000 18 7 no 0.030 0 0
1 14 ASN QD 75 no 100.0 100.0 2.601 2.601 0.000 12 5 no 0.011 0 0
1 15 LEU QB 41 no 100.0 100.0 2.678 2.678 0.000 19 11 no 0.000 0 0
1 15 LEU QD 4 no 100.0 100.0 42.832 42.832 0.000 39 12 no 0.023 0 0
1 16 HIS QB 83 no 100.0 100.0 1.081 1.081 0.000 9 0 no 0.010 0 0
1 17 VAL QG 69 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.069 0 0
1 19 GLY QA 63 no 100.0 100.0 2.989 2.989 0.000 14 5 no 0.038 0 0
1 20 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 20 LEU QD 96 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.064 0 0
1 23 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 26 GLU QB 59 no 100.0 100.0 2.299 2.299 0.000 15 5 no 0.038 0 0
1 26 GLU QG 61 no 100.0 100.0 1.512 1.512 0.000 14 2 no 0.015 0 0
1 27 LEU QB 6 no 100.0 100.0 6.020 6.020 0.000 37 13 no 0.017 0 0
1 27 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.009 0 0
1 29 TRP QB 10 no 100.0 100.0 6.069 6.069 0.000 32 17 no 0.010 0 0
1 30 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 PRO QB 68 no 100.0 99.9 0.597 0.597 0.001 13 6 no 0.061 0 0
1 31 PRO QD 76 no 100.0 100.0 2.135 2.135 0.000 11 2 no 0.000 0 0
1 32 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 32 PRO QD 37 no 100.0 100.0 2.470 2.470 0.000 20 9 no 0.015 0 0
1 32 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.006 0 0
1 34 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 37 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 37 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 39 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 40 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 41 ILE QG 74 no 100.0 100.0 1.732 1.732 0.000 12 4 no 0.010 0 0
1 42 ILE QG 58 no 100.0 100.0 1.163 1.163 0.000 15 4 no 0.008 0 0
1 44 TYR QB 7 no 100.0 98.6 4.515 4.581 0.066 34 10 no 0.014 0 0
1 44 TYR QD 13 yes 100.0 100.0 44.479 44.479 0.000 29 8 no 0.006 0 0
1 44 TYR QE 16 yes 100.0 100.0 51.852 51.852 0.000 27 11 no 0.012 0 0
1 46 VAL QG 2 no 100.0 100.0 56.084 56.084 0.000 52 16 no 0.016 0 0
1 47 VAL QG 11 no 100.0 100.0 61.593 61.593 0.000 31 8 no 0.013 0 0
1 48 PHE QB 19 no 100.0 100.0 4.991 4.991 0.000 26 9 no 0.010 0 0
1 49 ARG QB 15 no 100.0 100.0 6.193 6.193 0.000 27 8 no 0.027 0 0
1 49 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 49 ARG QG 39 no 100.0 100.0 5.528 5.529 0.000 19 4 no 0.016 0 0
1 50 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 51 ILE QG 32 no 100.0 100.0 6.594 6.595 0.000 22 5 no 0.026 0 0
1 52 ASN QB 73 no 100.0 100.0 1.785 1.785 0.000 12 4 no 0.017 0 0
1 52 ASN QD 50 no 100.0 100.0 0.725 0.725 0.000 17 5 no 0.017 0 0
1 53 SER QB 121 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.016 0 0
1 55 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 56 GLU QG 72 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.133 0 0
1 57 LEU QB 20 no 100.0 100.0 2.274 2.274 0.000 25 4 no 0.029 0 0
1 57 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.017 0 0
1 58 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 59 ASN QB 18 no 100.0 100.0 5.480 5.480 0.000 26 8 no 0.030 0 0
1 59 ASN QD 81 no 100.0 100.0 1.122 1.122 0.000 10 3 no 0.006 0 0
1 60 ILE QG 53 no 100.0 100.0 1.987 1.987 0.000 16 1 no 0.003 0 0
1 63 ASP QB 65 no 100.0 100.0 6.285 6.286 0.000 13 0 no 0.055 0 0
1 65 ARG QB 52 no 100.0 99.7 1.520 1.524 0.004 16 0 no 0.139 0 0
1 66 PHE QB 14 no 100.0 100.0 3.324 3.324 0.000 29 10 no 0.014 0 0
1 68 LEU QB 24 no 100.0 100.0 2.760 2.760 0.000 24 7 no 0.025 0 0
1 68 LEU QD 3 no 100.0 100.0 42.372 42.373 0.001 51 20 no 0.036 0 0
1 70 GLY QA 91 no 100.0 100.0 0.473 0.473 0.000 7 0 no 0.000 0 0
1 71 LEU QB 49 no 100.0 100.0 5.711 5.711 0.000 17 4 no 0.008 0 0
1 71 LEU QD 9 no 0.0 0.0 0.000 0.000 0.000 32 10 no 0.027 0 0
1 72 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.013 0 0
1 73 PRO QB 42 no 100.0 100.0 2.847 2.847 0.000 18 3 no 0.031 0 0
1 73 PRO QD 43 no 100.0 100.0 3.514 3.514 0.000 18 4 no 0.029 0 0
1 73 PRO QG 87 no 100.0 100.0 1.834 1.834 0.000 8 0 no 0.033 0 0
1 74 ASP QB 51 no 100.0 100.0 5.136 5.137 0.001 17 6 no 0.070 0 0
1 77 TYR QB 34 no 100.0 100.0 3.041 3.041 0.000 22 8 no 0.025 0 0
1 78 ASP QB 22 no 100.0 100.0 7.544 7.544 0.000 25 7 no 0.012 0 0
1 79 ILE QG 25 no 100.0 100.0 5.002 5.002 0.000 24 9 no 0.002 0 0
1 80 LYS QB 17 no 100.0 100.0 8.157 8.158 0.001 26 8 no 0.039 0 0
1 80 LYS QD 67 no 100.0 100.0 1.468 1.468 0.000 13 6 no 0.000 0 0
1 80 LYS QG 21 no 100.0 100.0 1.760 1.761 0.001 25 6 no 0.055 0 0
1 81 VAL QG 1 no 100.0 74.7 36.247 48.536 12.289 68 31 no 0.031 0 0
1 82 ARG QB 27 no 100.0 100.0 2.436 2.436 0.000 23 5 no 0.000 0 0
1 82 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 82 ARG QG 38 no 100.0 100.0 0.478 0.478 0.000 19 2 no 0.022 0 0
1 84 TRP QB 30 no 100.0 100.0 1.268 1.268 0.000 22 4 no 0.014 0 0
1 86 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 87 LYS QB 86 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.178 0 0
1 87 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 88 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 89 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLY QA 79 no 100.0 100.0 4.345 4.345 0.000 11 9 no 0.014 0 0
1 91 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 PRO QD 78 no 100.0 100.0 0.652 0.652 0.000 11 5 no 0.018 0 0
1 91 PRO QG 57 no 100.0 100.0 5.547 5.547 0.000 15 3 no 0.010 0 0
1 92 LEU QB 82 no 100.0 100.0 2.458 2.458 0.000 10 4 no 0.000 0 0
1 92 LEU QD 5 no 100.0 100.0 60.548 60.548 0.000 39 16 no 0.027 0 0
1 93 SER QB 8 no 100.0 100.0 7.978 7.978 0.000 33 23 no 0.012 0 0
1 94 PRO QB 102 no 100.0 99.6 0.429 0.431 0.002 4 0 no 0.066 0 0
1 94 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.014 0 0
1 94 PRO QG 92 no 100.0 100.0 0.563 0.563 0.000 7 2 no 0.011 0 0
1 95 SER QB 70 no 100.0 0.0 0.000 0.017 0.017 12 4 no 0.146 0 0
1 96 ILE QG 48 no 100.0 100.0 1.505 1.505 0.000 17 3 no 0.009 0 0
1 97 GLN QB 84 no 100.0 100.0 1.748 1.748 0.000 8 0 no 0.000 0 0
1 97 GLN QE 54 no 100.0 100.0 6.756 6.756 0.000 16 6 no 0.034 0 0
1 97 GLN QG 26 no 100.0 100.0 4.459 4.459 0.000 23 3 no 0.026 0 0
1 98 SER QB 12 no 100.0 100.0 4.806 4.807 0.001 30 6 no 0.040 0 0
1 99 ARG QB 64 no 100.0 100.0 0.873 0.873 0.000 13 0 no 0.000 0 0
1 99 ARG QG 29 no 100.0 100.0 3.232 3.232 0.000 22 0 no 0.015 0 0
1 101 MET QB 40 no 100.0 100.0 4.952 4.952 0.000 19 5 no 0.032 0 0
1 101 MET QG 23 no 100.0 100.0 3.422 3.422 0.000 24 3 no 0.049 0 0
1 102 PRO QB 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 102 PRO QD 45 no 100.0 100.0 4.344 4.344 0.000 18 7 no 0.025 0 0
1 103 VAL QG 101 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.069 0 0
stop_
save_
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