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 |
|
|
621500 |
5o2q   |
34143 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5o2q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_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 1.301
_Stereo_assign_list.Total_e_high_states 211.561
_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 QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 TYR QB 36 no 100.0 99.9 0.718 0.719 0.001 18 5 no 0.060 0 0
1 6 LEU QB 16 no 100.0 99.9 3.224 3.225 0.002 26 8 no 0.095 0 0
1 6 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.041 0 0
1 7 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 7 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.027 0 0
1 8 VAL QG 29 no 100.0 0.0 0.000 0.007 0.007 20 4 no 0.116 0 0
1 9 LEU QB 38 no 100.0 100.0 1.522 1.522 0.001 18 9 no 0.035 0 0
1 9 LEU QD 71 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.035 0 0
1 11 LYS QB 33 no 100.0 100.0 3.367 3.368 0.000 18 3 no 0.038 0 0
1 11 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 13 LEU QB 52 no 100.0 100.0 0.435 0.435 0.000 14 2 no 0.000 0 0
1 13 LEU QD 4 no 90.0 0.0 0.000 0.010 0.010 36 14 no 0.144 0 0
1 14 TYR QB 68 no 100.0 100.0 0.350 0.350 0.000 10 3 no 0.000 0 0
1 15 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 16 ASN QB 59 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.073 0 0
1 16 ASN QD 32 yes 100.0 99.9 1.731 1.733 0.002 19 5 no 0.169 0 0
1 19 GLU QB 88 no 100.0 100.0 1.550 1.550 0.000 6 0 no 0.021 0 0
1 19 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 20 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 21 PRO QB 108 no 100.0 100.0 0.812 0.812 0.000 3 0 no 0.001 0 0
1 21 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PRO QG 95 no 100.0 99.9 1.106 1.107 0.001 5 0 no 0.050 0 0
1 22 ASP QB 55 no 100.0 99.4 0.475 0.478 0.003 13 3 no 0.106 0 0
1 23 GLU QB 31 no 100.0 100.0 1.669 1.669 0.000 19 1 no 0.000 0 0
1 23 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.065 0 0
1 24 LEU QB 42 no 100.0 100.0 2.692 2.693 0.001 17 5 no 0.037 0 0
1 24 LEU QD 1 no 100.0 100.0 52.793 52.801 0.008 59 22 no 0.116 0 0
1 25 SER QB 66 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.096 0 0
1 26 PHE QB 20 no 100.0 100.0 3.735 3.735 0.000 22 10 no 0.046 0 0
1 27 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 27 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.004 0 0
1 28 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 28 LYS QG 23 no 100.0 100.0 0.860 0.860 0.000 21 6 no 0.025 0 0
1 29 GLY QA 56 no 100.0 100.0 0.709 0.710 0.000 13 4 no 0.043 0 0
1 30 ASP QB 48 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.061 0 0
1 31 ILE QG 60 no 100.0 100.0 1.493 1.493 0.000 12 1 no 0.041 0 0
1 32 MET QB 11 no 100.0 100.0 4.861 4.861 0.000 28 10 no 0.028 0 0
1 32 MET QG 10 no 100.0 100.0 3.584 3.584 0.000 28 10 no 0.026 0 0
1 34 VAL QG 15 no 100.0 0.0 0.000 0.005 0.005 26 8 no 0.109 0 0
1 35 LEU QB 30 no 100.0 100.0 0.824 0.824 0.000 20 7 no 0.000 0 0
1 35 LEU QD 6 no 0.0 0.0 0.000 0.001 0.001 32 14 no 0.072 0 0
1 36 GLU QB 18 no 100.0 98.4 3.055 3.105 0.049 23 2 no 0.284 0 0
1 36 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.000 0 0
1 37 ARG QB 41 no 100.0 100.0 0.634 0.634 0.000 17 5 no 0.011 0 0
1 37 ARG QD 22 no 100.0 99.5 1.793 1.802 0.009 21 4 no 0.170 0 0
1 37 ARG QG 44 no 100.0 100.0 1.329 1.330 0.000 16 2 no 0.031 0 0
1 38 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QB 43 no 100.0 100.0 1.020 1.020 0.000 17 6 no 0.000 0 0
1 40 GLN QE 65 yes 100.0 100.0 1.040 1.040 0.000 11 5 no 0.042 0 0
1 40 GLN QG 35 no 100.0 99.9 1.742 1.743 0.001 18 4 no 0.057 0 0
1 42 LEU QB 19 no 100.0 100.0 2.329 2.329 0.000 23 8 no 0.009 0 0
1 42 LEU QD 2 no 100.0 99.1 29.101 29.357 0.256 50 26 no 0.500 0 0
1 44 GLY QA 75 no 100.0 99.9 2.420 2.421 0.001 9 5 no 0.098 0 0
1 45 TRP QB 17 no 100.0 99.9 2.286 2.288 0.002 24 6 no 0.063 0 0
1 46 TRP QB 13 no 100.0 100.0 2.098 2.098 0.000 27 6 no 0.034 0 0
1 47 LEU QB 7 no 100.0 100.0 2.192 2.192 0.001 31 10 no 0.049 0 0
1 47 LEU QD 21 no 100.0 0.0 0.000 0.553 0.553 22 14 no 0.101 0 0
1 48 CYS QB 14 no 100.0 99.9 0.516 0.517 0.000 27 11 no 0.026 0 0
1 49 SER QB 5 no 100.0 99.9 4.961 4.963 0.003 35 14 no 0.057 0 0
1 50 LEU QB 25 no 100.0 100.0 5.704 5.704 0.000 21 9 no 0.018 0 0
1 50 LEU QD 12 no 85.0 0.0 0.000 0.002 0.002 28 14 no 0.101 0 0
1 53 ARG QB 57 no 100.0 99.6 0.455 0.457 0.002 13 6 no 0.096 0 0
1 53 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.058 0 0
1 53 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 54 GLN QB 40 no 100.0 99.9 1.807 1.809 0.001 17 5 no 0.093 0 0
1 54 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 54 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.029 0 0
1 55 GLY QA 53 no 100.0 100.0 2.381 2.381 0.000 14 4 no 0.000 0 0
1 56 ILE QG 28 no 100.0 99.8 1.671 1.674 0.004 20 3 no 0.087 0 0
1 58 PRO QB 63 no 100.0 100.0 1.275 1.275 0.000 12 4 no 0.004 0 0
1 58 PRO QD 45 no 100.0 99.8 1.390 1.393 0.003 16 4 no 0.065 0 0
1 58 PRO QG 50 no 100.0 100.0 0.635 0.635 0.000 15 3 no 0.034 0 0
1 59 GLY QA 49 no 100.0 100.0 2.172 2.172 0.000 15 0 no 0.007 0 0
1 60 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 61 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 61 ARG QD 37 no 100.0 100.0 1.385 1.386 0.000 18 7 no 0.029 0 0
1 61 ARG QG 83 no 100.0 100.0 0.796 0.796 0.000 7 0 no 0.000 0 0
1 62 LEU QB 34 no 100.0 99.9 3.537 3.541 0.004 18 4 no 0.115 0 0
1 62 LEU QD 3 no 52.5 37.2 0.035 0.095 0.059 41 7 no 0.414 0 0
1 63 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.018 0 0
1 63 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0
1 63 LYS QG 54 no 0.0 0.0 0.000 0.000 0.000 14 6 no 0.046 0 0
1 64 ILE QG 26 no 100.0 99.9 1.228 1.229 0.001 20 2 no 0.036 0 0
1 65 LEU QB 46 no 100.0 100.0 2.581 2.581 0.000 16 6 no 0.013 0 0
1 65 LEU QD 8 no 100.0 99.8 29.014 29.065 0.051 28 9 no 0.408 0 0
1 66 VAL QG 107 no 70.0 100.0 0.128 0.128 0.000 3 0 no 0.000 0 0
1 71 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.041 0 0
1 72 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 83 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 83 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 ASP QB 115 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 86 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 87 LEU QB 64 no 100.0 100.0 1.091 1.091 0.000 11 4 no 0.025 0 0
1 87 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.024 0 0
1 89 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 89 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 90 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 91 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 91 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PRO QB 72 no 100.0 100.0 3.197 3.197 0.000 10 6 no 0.014 0 0
1 92 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.025 0 0
1 92 PRO QG 73 no 100.0 100.0 1.328 1.328 0.000 9 4 no 0.006 0 0
1 93 PRO QB 106 no 100.0 100.0 1.417 1.417 0.000 3 0 no 0.009 0 0
1 93 PRO QD 74 no 100.0 99.9 0.509 0.509 0.000 9 5 no 0.084 0 0
1 94 LEU QD 9 no 100.0 0.0 0.000 0.242 0.242 28 10 no 0.500 0 0
1 95 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 95 PRO QD 24 no 100.0 99.7 1.500 1.504 0.005 21 8 no 0.110 0 0
1 95 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.055 0 0
1 96 GLU QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 96 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 97 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 98 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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