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 |
|
|
621462 |
5o2p   |
34142 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5o2p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 40
_Stereo_assign_list.Total_e_low_states 0.396
_Stereo_assign_list.Total_e_high_states 231.809
_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 4 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 TYR QB 34 no 100.0 98.7 2.187 2.217 0.030 15 4 no 0.347 0 0
1 6 LEU QB 16 no 100.0 100.0 1.410 1.410 0.000 20 10 no 0.042 0 0
1 6 LEU QD 10 no 100.0 100.0 14.486 14.487 0.000 27 9 no 0.094 0 0
1 7 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 8 VAL QG 6 no 100.0 99.8 21.138 21.175 0.037 34 8 no 0.347 0 0
1 9 LEU QB 31 no 100.0 100.0 1.951 1.951 0.000 16 8 no 0.050 0 0
1 9 LEU QD 50 no 0.0 0.0 0.000 0.009 0.009 12 4 no 0.360 0 0
1 11 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.016 0 0
1 11 LYS QG 26 no 100.0 100.0 2.818 2.819 0.001 17 4 no 0.090 0 0
1 13 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 13 LEU QD 4 no 100.0 99.7 16.079 16.135 0.056 40 10 no 0.400 0 0
1 14 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 15 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 16 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 16 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.088 0 0
1 19 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 20 SER QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 21 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 22 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.031 0 0
1 24 LEU QB 25 no 100.0 99.4 3.291 3.310 0.019 18 10 no 0.372 0 0
1 24 LEU QD 1 no 100.0 99.9 30.926 30.945 0.020 50 16 no 0.335 0 0
1 25 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 26 PHE QB 39 no 100.0 100.0 1.403 1.403 0.000 14 7 no 0.000 0 0
1 27 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 27 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 28 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.053 0 0
1 28 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.100 0 0
1 29 GLY QA 41 no 100.0 99.3 1.058 1.065 0.007 13 3 no 0.195 0 0
1 30 ASP QB 23 no 100.0 99.9 0.416 0.416 0.000 18 6 no 0.072 0 0
1 31 ILE QG 45 no 100.0 99.9 1.733 1.735 0.002 12 1 no 0.090 0 0
1 32 MET QB 22 no 100.0 100.0 1.072 1.072 0.000 18 6 no 0.000 0 0
1 32 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.096 0 0
1 34 VAL QG 3 no 100.0 100.0 46.623 46.625 0.002 48 15 no 0.079 0 0
1 35 LEU QB 13 no 100.0 100.0 0.295 0.295 0.000 22 9 no 0.000 0 0
1 35 LEU QD 12 no 100.0 0.0 0.000 0.004 0.004 22 8 no 0.103 0 0
1 36 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.028 0 0
1 36 GLU QG 46 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.228 0 0
1 37 ARG QB 36 no 100.0 100.0 0.854 0.854 0.000 15 6 no 0.037 0 0
1 37 ARG QD 30 no 97.5 0.0 0.000 0.001 0.001 16 8 no 0.160 0 0
1 37 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.065 0 0
1 38 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 40 GLN QB 32 no 100.0 99.9 1.600 1.602 0.002 15 2 no 0.117 0 0
1 40 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 19 no 100.0 100.0 0.993 0.993 0.000 19 8 no 0.000 0 0
1 42 LEU QD 14 no 95.0 0.0 0.000 0.018 0.018 22 10 no 0.402 0 0
1 44 GLY QA 66 no 100.0 100.0 1.352 1.352 0.000 7 5 no 0.000 0 0
1 45 TRP QB 11 no 100.0 100.0 2.685 2.685 0.000 25 7 no 0.061 0 0
1 46 TRP QB 18 no 100.0 100.0 2.195 2.195 0.000 19 6 no 0.029 0 0
1 47 LEU QB 9 no 100.0 99.7 1.357 1.360 0.004 31 9 no 0.228 0 0
1 47 LEU QD 24 no 100.0 0.0 0.000 0.015 0.015 18 8 no 0.369 0 0
1 48 CYS QB 15 no 100.0 100.0 1.335 1.335 0.000 20 9 no 0.008 0 0
1 49 SER QB 29 no 0.0 0.0 0.000 0.000 0.000 16 8 no 0.059 0 0
1 50 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.043 0 0
1 50 LEU QD 8 no 100.0 0.0 0.000 0.003 0.003 32 16 no 0.141 0 0
1 53 ARG QB 83 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.162 0 0
1 53 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLN QB 43 no 100.0 100.0 0.500 0.500 0.000 12 0 no 0.014 0 0
1 54 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 GLN QG 21 no 100.0 99.7 1.002 1.005 0.003 18 4 no 0.150 0 0
1 55 GLY QA 38 no 100.0 98.6 1.641 1.664 0.023 14 4 no 0.400 0 0
1 56 ILE QG 17 no 100.0 100.0 0.583 0.583 0.000 19 2 no 0.000 0 0
1 57 VAL QG 2 no 100.0 99.9 29.118 29.160 0.041 49 21 no 0.372 0 0
1 58 PRO QB 51 no 100.0 100.0 1.131 1.131 0.000 12 5 no 0.034 0 0
1 58 PRO QD 20 no 100.0 99.9 2.080 2.083 0.003 18 4 no 0.110 0 0
1 58 PRO QG 40 no 100.0 99.9 0.681 0.681 0.000 13 0 no 0.123 0 0
1 59 GLY QA 37 no 100.0 100.0 1.334 1.334 0.000 14 0 no 0.007 0 0
1 60 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 ARG QB 56 no 100.0 100.0 0.501 0.501 0.000 10 0 no 0.012 0 0
1 61 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.089 0 0
1 61 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 33 no 100.0 99.9 0.908 0.909 0.001 15 4 no 0.061 0 0
1 62 LEU QD 5 no 22.5 0.0 0.000 0.038 0.038 36 10 no 0.458 0 0
1 63 LYS QB 28 no 100.0 99.9 0.855 0.856 0.001 16 4 no 0.119 0 0
1 63 LYS QG 53 no 100.0 99.7 1.799 1.804 0.006 11 4 no 0.175 0 0
1 64 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 65 LEU QB 54 no 100.0 100.0 0.304 0.304 0.000 11 5 no 0.040 0 0
1 65 LEU QD 7 no 100.0 99.9 23.177 23.205 0.029 33 9 no 0.382 0 0
1 66 VAL QG 76 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.270 0 0
1 71 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.107 0 0
1 90 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 90 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 91 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.107 0 0
1 92 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 92 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PRO QB 61 no 100.0 100.0 3.335 3.336 0.000 10 5 no 0.037 0 0
1 93 PRO QD 35 no 100.0 100.0 1.257 1.257 0.000 15 6 no 0.000 0 0
1 93 PRO QG 42 no 100.0 100.0 1.494 1.494 0.000 13 5 no 0.070 0 0
1 94 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 94 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 95 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QG 27 no 100.0 99.9 0.458 0.458 0.001 16 2 no 0.143 0 0
1 97 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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