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 |
|
|
446091 |
2kl6   |
16385 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kl6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_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 0.098
_Stereo_assign_list.Total_e_high_states 402.082
_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 1 MET QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 2 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 PHE QB 27 no 100.0 99.9 0.844 0.844 0.001 20 8 no 0.088 0 0
1 4 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 4 PRO QD 33 no 100.0 100.0 2.397 2.397 0.000 19 6 no 0.043 0 0
1 4 PRO QG 45 no 100.0 99.5 0.534 0.536 0.002 16 6 no 0.081 0 0
1 5 ASP QB 29 no 100.0 100.0 0.992 0.992 0.000 19 3 no 0.004 0 0
1 6 LEU QB 68 no 50.0 100.0 0.007 0.007 0.000 13 8 no 0.004 0 0
1 6 LEU QD 6 no 100.0 100.0 34.403 34.406 0.003 38 16 no 0.084 0 0
1 8 VAL QG 8 no 100.0 100.0 13.121 13.124 0.003 35 3 no 0.092 0 0
1 9 GLU QB 36 no 100.0 99.4 0.850 0.855 0.005 18 5 no 0.104 0 0
1 10 ILE QG 48 no 100.0 100.0 0.050 0.050 0.000 15 2 no 0.000 0 0
1 11 LYS QB 38 no 100.0 99.9 0.975 0.976 0.001 18 9 no 0.104 0 0
1 11 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 LYS QE 140 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 12 GLY QA 63 no 100.0 100.0 0.092 0.092 0.000 14 6 no 0.029 0 0
1 13 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.044 0 0
1 13 PRO QD 43 no 95.0 100.0 0.535 0.535 0.000 17 6 no 0.000 0 0
1 13 PRO QG 82 no 100.0 99.8 0.189 0.190 0.000 10 3 no 0.092 0 0
1 14 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 15 VAL QG 42 no 100.0 100.0 6.865 6.865 0.000 17 6 no 0.011 0 0
1 16 VAL QG 7 no 100.0 100.0 22.913 22.914 0.000 37 12 no 0.046 0 0
1 17 GLY QA 25 no 100.0 100.0 2.691 2.692 0.000 21 11 no 0.060 0 0
1 18 VAL QG 9 no 100.0 100.0 13.661 13.662 0.001 35 11 no 0.098 0 0
1 19 ASN QB 67 no 100.0 100.0 0.393 0.393 0.000 13 8 no 0.020 0 0
1 19 ASN QD 53 no 100.0 99.0 0.080 0.081 0.001 15 8 no 0.085 0 0
1 20 LYS QB 62 no 100.0 100.0 1.130 1.130 0.000 14 5 no 0.018 0 0
1 20 LYS QD 71 no 100.0 100.0 1.119 1.119 0.000 12 4 no 0.000 0 0
1 20 LYS QG 57 no 100.0 100.0 0.086 0.086 0.000 14 3 no 0.000 0 0
1 21 LEU QB 77 no 95.0 100.0 0.173 0.173 0.000 11 4 no 0.000 0 0
1 21 LEU QD 17 no 100.0 99.9 6.688 6.692 0.005 26 7 no 0.106 0 0
1 23 GLU QB 105 no 100.0 100.0 0.756 0.756 0.000 6 0 no 0.000 0 0
1 23 GLU QG 40 no 100.0 99.6 4.099 4.115 0.016 17 3 no 0.158 0 0
1 24 TYR QB 55 no 100.0 100.0 0.165 0.165 0.000 14 1 no 0.000 0 0
1 25 GLU QB 51 no 100.0 99.9 0.425 0.425 0.000 15 4 no 0.050 0 0
1 25 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 26 VAL QG 13 no 100.0 100.0 8.251 8.251 0.001 30 6 no 0.059 0 0
1 27 HIS QB 86 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.104 0 0
1 28 VAL QG 34 no 100.0 100.0 13.652 13.654 0.002 19 8 no 0.066 0 0
1 29 LYS QB 52 no 100.0 100.0 0.488 0.488 0.000 15 7 no 0.012 0 0
1 29 LYS QD 73 no 100.0 99.0 0.789 0.797 0.008 12 7 no 0.147 0 0
1 29 LYS QE 131 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.093 0 0
1 29 LYS QG 66 no 100.0 99.5 1.490 1.497 0.007 13 5 no 0.125 0 0
1 30 ASN QB 19 no 100.0 99.9 0.384 0.384 0.000 24 11 no 0.045 0 0
1 30 ASN QD 87 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.044 0 0
1 31 LEU QD 16 no 100.0 100.0 10.720 10.723 0.003 27 10 no 0.093 0 0
1 32 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 33 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 34 ILE QG 61 no 100.0 99.9 2.776 2.778 0.002 14 5 no 0.081 0 0
1 35 GLY QA 39 no 100.0 99.9 1.053 1.054 0.001 18 10 no 0.044 0 0
1 36 VAL QG 18 no 100.0 100.0 20.568 20.568 0.000 25 13 no 0.043 0 0
1 37 PRO QB 100 no 100.0 99.8 0.718 0.720 0.001 7 0 no 0.067 0 0
1 37 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 PRO QG 116 no 100.0 100.0 0.226 0.226 0.000 5 1 no 0.014 0 0
1 38 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 LYS QB 76 no 100.0 99.6 0.221 0.221 0.001 11 2 no 0.098 0 0
1 40 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 LYS QG 46 no 95.0 100.0 0.043 0.043 0.000 15 0 no 0.000 0 0
1 41 VAL QG 24 no 100.0 100.0 6.070 6.070 0.000 21 7 no 0.042 0 0
1 42 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 ARG QD 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 ARG QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 11 no 100.0 100.0 14.182 14.183 0.000 34 3 no 0.035 0 0
1 44 TYR QB 56 no 100.0 100.0 0.794 0.794 0.000 14 3 no 0.000 0 0
1 45 ILE QG 32 no 100.0 100.0 0.596 0.596 0.000 19 5 no 0.013 0 0
1 46 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 ASN QD 85 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.114 0 0
1 49 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 LEU QD 5 no 100.0 100.0 8.213 8.214 0.001 38 11 no 0.072 0 0
1 50 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 51 LYS QB 54 no 100.0 100.0 0.757 0.757 0.000 14 0 no 0.046 0 0
1 51 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 LYS QG 41 no 95.0 100.0 1.437 1.437 0.000 17 5 no 0.025 0 0
1 52 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 53 TRP QB 26 no 100.0 100.0 0.581 0.581 0.000 21 12 no 0.006 0 0
1 55 VAL QG 12 no 100.0 100.0 5.763 5.764 0.001 34 11 no 0.059 0 0
1 57 LEU QB 22 no 100.0 100.0 0.346 0.346 0.000 23 10 no 0.023 0 0
1 57 LEU QD 1 no 100.0 100.0 25.994 25.995 0.001 51 24 no 0.068 0 0
1 58 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.016 0 0
1 59 PRO QB 60 no 100.0 99.9 2.243 2.244 0.001 14 5 no 0.092 0 0
1 59 PRO QD 79 no 95.0 100.0 0.158 0.158 0.000 11 7 no 0.000 0 0
1 59 PRO QG 107 no 95.0 100.0 1.216 1.216 0.000 6 1 no 0.005 0 0
1 60 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLU QB 37 no 100.0 100.0 2.838 2.839 0.001 18 7 no 0.068 0 0
1 61 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.018 0 0
1 62 GLU QB 83 no 100.0 100.0 1.242 1.242 0.000 10 4 no 0.012 0 0
1 62 GLU QG 44 no 100.0 100.0 0.594 0.594 0.000 16 6 no 0.045 0 0
1 63 LYS QB 20 no 100.0 99.9 2.944 2.946 0.002 24 12 no 0.197 0 0
1 63 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 LYS QE 88 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.130 0 0
1 64 VAL QG 15 no 100.0 100.0 23.166 23.167 0.000 27 6 no 0.050 0 0
1 65 LEU QB 50 no 100.0 100.0 2.555 2.556 0.001 15 4 no 0.059 0 0
1 65 LEU QD 4 no 100.0 100.0 11.861 11.863 0.002 46 24 no 0.130 0 0
1 67 PHE QB 80 no 100.0 99.9 0.071 0.071 0.000 10 1 no 0.023 0 0
1 68 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 71 PRO QB 59 no 100.0 100.0 0.049 0.049 0.000 14 4 no 0.018 0 0
1 71 PRO QD 65 no 100.0 100.0 0.168 0.168 0.000 13 4 no 0.000 0 0
1 71 PRO QG 78 no 100.0 100.0 0.638 0.638 0.000 11 5 no 0.000 0 0
1 73 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QG 101 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 74 GLU QB 23 no 100.0 100.0 0.444 0.444 0.000 21 7 no 0.017 0 0
1 74 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.047 0 0
1 75 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 MET QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 MET QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.002 0 0
1 78 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ILE QG 81 no 100.0 100.0 0.434 0.434 0.000 10 3 no 0.013 0 0
1 80 ASN QB 31 no 100.0 100.0 0.171 0.171 0.000 19 5 no 0.015 0 0
1 80 ASN QD 49 no 100.0 99.9 1.901 1.902 0.001 15 3 no 0.061 0 0
1 83 VAL QG 10 no 100.0 100.0 11.482 11.482 0.000 35 12 no 0.049 0 0
1 84 ASP QB 64 no 100.0 99.9 0.809 0.810 0.001 14 9 no 0.083 0 0
1 85 GLU QB 75 no 95.0 98.9 0.231 0.234 0.003 11 0 no 0.107 0 0
1 86 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 89 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0
1 90 VAL QG 47 no 100.0 100.0 5.981 5.981 0.000 15 2 no 0.047 0 0
1 91 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 91 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QD 30 no 100.0 100.0 5.733 5.733 0.000 19 4 no 0.029 0 0
1 93 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 93 ASN QD 89 no 100.0 100.0 1.076 1.076 0.000 9 4 no 0.048 0 0
1 95 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ASN QD 95 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.058 0 0
1 97 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 97 ASN QD 99 no 0.0 0.0 0.000 0.001 0.001 8 8 no 0.083 0 0
1 98 VAL QG 14 no 100.0 100.0 27.614 27.615 0.001 29 8 no 0.061 0 0
1 101 PHE QB 28 no 100.0 100.0 1.533 1.533 0.000 19 1 no 0.008 0 0
1 102 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.066 0 0
1 103 VAL QG 3 no 100.0 100.0 13.889 13.890 0.001 46 5 no 0.062 0 0
1 104 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 105 VAL QG 2 no 100.0 100.0 25.620 25.620 0.000 48 14 no 0.000 0 0
1 106 VAL QG 21 no 100.0 100.0 7.648 7.648 0.000 23 2 no 0.026 0 0
1 107 LEU QD 35 no 100.0 100.0 5.331 5.331 0.000 18 5 no 0.060 0 0
1 108 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
stop_
save_
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