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 |
|
|
467108 |
2kyi   |
16961 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyi
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 2
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.736
_Stereo_assign_list.Total_e_high_states 185.936
_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 2 ASP QB 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 3 ASN QB 37 no 10.0 70.7 0.003 0.004 0.001 10 0 no 0.128 0 0
1 3 ASN QD 86 no 15.0 99.4 0.185 0.186 0.001 5 0 no 0.134 0 0
1 4 ARG QB 29 no 55.0 99.7 0.053 0.053 0.000 11 4 no 0.056 0 0
1 4 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.063 0 0
1 4 ARG QG 74 no 5.0 66.6 0.007 0.010 0.003 6 0 no 0.256 0 0
1 5 GLN QE 14 no 0.0 0.0 0.000 0.000 0.000 18 12 no 0.039 0 0
1 6 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QD 39 no 100.0 100.0 9.200 9.200 0.000 10 1 no 0.008 0 0
1 9 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 LEU QD 1 no 100.0 100.0 19.249 19.251 0.002 39 12 no 0.082 0 0
1 12 VAL QG 12 no 100.0 100.0 5.390 5.390 0.000 19 2 no 0.044 0 0
1 13 SER QB 73 no 10.0 33.1 0.001 0.003 0.002 6 0 no 0.141 0 0
1 14 LYS QB 108 no 55.0 99.9 0.172 0.173 0.000 3 1 no 0.055 0 0
1 14 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 VAL QG 54 no 30.0 93.3 0.013 0.014 0.001 8 1 no 0.080 0 0
1 16 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 16 GLN QE 31 no 35.0 99.5 0.187 0.188 0.001 11 6 no 0.087 0 0
1 16 GLN QG 28 no 80.0 99.8 0.182 0.183 0.000 11 4 no 0.043 0 0
1 17 SER QB 43 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.083 0 0
1 21 LYS QB 72 no 100.0 86.4 0.001 0.001 0.000 6 0 no 0.145 0 0
1 21 LYS QG 36 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.088 0 0
1 22 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 24 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QD 16 no 100.0 100.0 12.732 12.733 0.001 16 3 no 0.083 0 0
1 25 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 25 LEU QD 18 no 100.0 100.0 3.167 3.167 0.000 16 6 no 0.000 0 0
1 26 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ILE QG 20 no 0.0 0.0 0.000 0.000 0.000 16 8 no 0.039 0 0
1 29 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 6 no 100.0 100.0 9.506 9.507 0.001 26 9 no 0.055 0 0
1 32 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 LEU QD 8 no 100.0 100.0 9.413 9.414 0.001 22 10 no 0.069 0 0
1 34 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.049 0 0
1 35 LYS QG 52 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.099 0 0
1 37 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 38 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 39 LEU QD 4 no 100.0 100.0 12.454 12.455 0.001 32 6 no 0.087 0 0
1 46 LEU QD 25 no 55.0 99.8 0.725 0.726 0.001 11 1 no 0.065 0 0
1 47 LYS QG 106 no 10.0 99.3 0.001 0.001 0.000 3 0 no 0.008 0 0
1 50 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.028 0 0
1 50 GLN QE 90 no 15.0 94.8 0.002 0.002 0.000 5 2 no 0.037 0 0
1 50 GLN QG 99 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 51 VAL QG 48 no 100.0 99.9 0.666 0.667 0.001 9 1 no 0.076 0 0
1 52 GLU QG 51 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 53 VAL QG 98 no 45.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 55 GLY QA 42 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.085 0 0
1 56 LEU QB 22 no 15.0 82.6 0.001 0.001 0.000 14 4 no 0.050 0 0
1 56 LEU QD 66 no 60.0 98.8 0.400 0.405 0.005 7 4 no 0.193 0 0
1 58 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 60 LEU QD 10 no 100.0 100.0 7.596 7.597 0.001 21 9 no 0.056 0 0
1 61 VAL QG 64 no 100.0 100.0 0.850 0.850 0.000 7 0 no 0.000 0 0
1 62 TYR QB 46 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.078 0 0
1 62 TYR QD 88 no 35.0 94.7 0.011 0.011 0.001 5 1 no 0.058 0 0
1 62 TYR QE 128 no 100.0 100.0 5.866 5.867 0.001 2 1 no 0.074 0 0
1 63 PRO QB 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.152 0 0
1 64 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 63 no 45.0 95.5 0.053 0.055 0.002 7 0 no 0.123 0 0
2 2 ASP QB 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.131 0 0
2 3 ASN QB 34 no 15.0 55.5 0.005 0.008 0.004 10 0 no 0.242 0 0
2 3 ASN QD 84 no 25.0 99.5 0.337 0.339 0.002 5 0 no 0.137 0 0
2 4 ARG QB 27 no 70.0 99.6 0.285 0.286 0.001 11 4 no 0.117 0 0
2 4 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 4 ARG QG 70 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.041 0 0
2 5 GLN QE 13 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.039 0 0
2 6 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 LEU QD 38 no 100.0 100.0 8.545 8.545 0.000 10 1 no 0.000 0 0
2 9 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 9 LEU QD 2 no 100.0 97.8 14.534 14.867 0.332 37 12 yes 2.571 1 1
2 12 VAL QG 11 no 100.0 100.0 5.679 5.679 0.001 19 2 no 0.080 0 0
2 13 SER QB 69 no 15.0 48.5 0.002 0.005 0.002 6 0 no 0.114 0 0
2 14 LYS QB 107 no 55.0 99.6 0.118 0.119 0.000 3 1 no 0.074 0 0
2 14 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 VAL QG 53 no 45.0 97.4 0.022 0.022 0.001 8 1 no 0.069 0 0
2 16 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.016 0 0
2 16 GLN QE 30 no 60.0 99.4 0.161 0.162 0.001 11 6 no 0.080 0 0
2 16 GLN QG 26 no 80.0 99.9 0.195 0.195 0.000 11 4 no 0.061 0 0
2 17 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.056 0 0
2 21 LYS QB 68 no 95.0 81.6 0.002 0.002 0.000 6 0 no 0.181 0 0
2 21 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 22 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
2 24 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
2 24 LEU QD 15 no 100.0 100.0 12.789 12.790 0.000 16 3 no 0.056 0 0
2 25 LEU QB 59 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.116 0 0
2 25 LEU QD 17 no 100.0 100.0 2.990 2.991 0.001 16 6 no 0.130 0 0
2 26 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 28 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.039 0 0
2 29 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 VAL QG 5 no 100.0 100.0 9.366 9.367 0.001 26 9 no 0.062 0 0
2 32 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 32 LEU QD 7 no 100.0 100.0 8.893 8.895 0.002 22 10 no 0.116 0 0
2 34 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
2 35 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.064 0 0
2 37 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 38 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
2 39 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 39 LEU QD 3 no 100.0 100.0 11.054 11.054 0.000 32 6 no 0.039 0 0
2 46 LEU QD 24 no 65.0 99.6 0.980 0.983 0.004 11 1 no 0.173 0 0
2 47 LYS QG 105 no 15.0 97.8 0.089 0.091 0.002 3 0 no 0.136 0 0
2 50 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.052 0 0
2 50 GLN QE 89 no 5.0 63.3 0.001 0.001 0.001 5 2 no 0.065 0 0
2 50 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
2 51 VAL QG 47 no 95.0 99.9 0.513 0.513 0.001 9 1 no 0.110 0 0
2 52 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
2 53 VAL QG 91 no 40.0 99.8 0.006 0.006 0.000 4 0 no 0.014 0 0
2 55 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.047 0 0
2 56 LEU QB 21 no 35.0 93.4 0.001 0.001 0.000 14 4 no 0.038 0 0
2 56 LEU QD 65 no 35.0 99.6 0.214 0.215 0.001 7 4 no 0.086 0 0
2 58 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.063 0 0
2 60 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
2 60 LEU QD 9 no 100.0 100.0 5.415 5.416 0.001 21 9 no 0.076 0 0
2 61 VAL QG 62 no 100.0 100.0 0.857 0.857 0.000 7 0 no 0.000 0 0
2 62 TYR QB 23 no 95.0 0.0 0.000 0.002 0.002 14 6 no 0.056 0 0
2 62 TYR QD 87 no 30.0 99.4 0.117 0.118 0.001 5 1 no 0.046 0 0
2 62 TYR QE 127 no 95.0 92.2 3.898 4.229 0.332 2 1 yes 1.674 1 1
2 63 PRO QB 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.089 0 0
2 64 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
2 64 LEU QD 61 no 25.0 100.0 0.040 0.040 0.000 7 0 no 0.000 0 0
stop_
save_
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