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 |
|
|
439656 |
2k6z   |
15896 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.2
_Stereo_assign_list.Model_count 31
_Stereo_assign_list.Total_e_low_states 3.237
_Stereo_assign_list.Total_e_high_states 85.024
_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 5 GLU QB 131 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 5 GLU QG 130 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.277 0 0
1 7 TRP QB 61 no 3.2 99.5 0.026 0.026 0.000 5 0 no 0.052 0 0
1 8 VAL QG 37 no 100.0 100.0 0.919 0.920 0.000 7 0 no 0.072 0 0
1 10 PHE QB 34 no 100.0 0.0 0.000 0.127 0.127 8 2 no 0.650 0 6
1 11 SER QB 89 no 0.0 0.0 0.000 0.035 0.035 4 0 no 0.343 0 0
1 12 PRO QD 47 no 100.0 0.0 0.000 0.095 0.095 6 0 no 0.705 0 6
1 13 GLY QA 134 no 61.3 2.0 0.022 1.113 1.091 2 2 no 0.319 0 0
1 14 PRO QD 93 no 0.0 0.0 0.000 1.091 1.091 4 2 yes 1.073 1 52
1 14 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QB 88 no 100.0 0.0 0.000 0.152 0.152 4 0 no 0.533 0 2
1 15 ASN QD 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 LEU QB 96 no 3.2 99.4 0.001 0.001 0.000 3 1 no 0.015 0 0
1 20 LEU QD 25 no 61.3 99.9 0.598 0.598 0.001 10 3 no 0.059 0 0
1 22 LEU QB 30 no 74.2 99.5 0.372 0.373 0.002 9 2 no 0.106 0 0
1 22 LEU QD 38 no 93.5 100.0 3.317 3.317 0.000 7 2 no 0.032 0 0
1 23 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 23 no 100.0 99.3 0.152 0.153 0.001 10 2 no 0.053 0 0
1 24 ASN QD 7 no 74.2 99.5 0.071 0.071 0.000 18 6 no 0.067 0 0
1 25 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 25 PRO QG 87 no 100.0 97.7 0.180 0.184 0.004 4 0 no 0.104 0 0
1 26 GLY QA 127 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.134 0 0
1 27 ASP QB 86 no 93.5 88.5 0.006 0.007 0.001 4 0 no 0.105 0 0
1 28 LEU QB 57 no 0.0 0.0 0.000 0.005 0.005 6 4 no 0.117 0 0
1 29 PRO QB 95 no 16.1 92.0 0.002 0.002 0.000 3 1 no 0.045 0 0
1 29 PRO QD 19 no 100.0 83.0 0.019 0.023 0.004 13 4 no 0.094 0 0
1 29 PRO QG 137 no 100.0 100.0 0.382 0.382 0.000 1 0 no 0.040 0 0
1 30 LEU QB 9 no 100.0 98.8 0.865 0.875 0.010 17 4 no 0.191 0 0
1 30 LEU QD 11 no 3.2 0.0 0.000 0.001 0.001 16 6 no 0.066 0 0
1 31 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 31 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 32 LEU QB 8 no 100.0 99.9 6.032 6.041 0.008 17 4 no 0.164 0 0
1 32 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 VAL QG 5 no 100.0 100.0 5.909 5.909 0.000 26 4 no 0.017 0 0
1 34 GLY QA 29 no 100.0 99.8 0.466 0.467 0.001 9 2 no 0.061 0 0
1 36 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QB 125 no 100.0 97.0 0.180 0.185 0.006 2 0 no 0.106 0 0
1 38 PRO QD 14 no 100.0 97.5 0.059 0.061 0.001 14 3 no 0.052 0 0
1 39 VAL QG 28 no 100.0 98.7 0.033 0.033 0.000 9 2 no 0.044 0 0
1 41 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 42 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 43 VAL QG 12 no 100.0 100.0 4.725 4.725 0.000 15 2 no 0.028 0 0
1 44 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 84 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0
1 45 LEU QD 2 no 100.0 99.9 2.218 2.220 0.002 28 2 no 0.086 0 0
1 46 HIS QB 15 no 100.0 99.8 0.686 0.687 0.001 13 0 no 0.091 0 0
1 47 GLU QB 32 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0
1 49 PHE QB 94 no 100.0 96.9 0.067 0.069 0.002 3 0 no 0.081 0 0
1 50 MET QB 121 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 50 MET QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 51 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QG 82 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0
1 52 GLU QG 46 no 100.0 0.0 0.000 0.028 0.028 6 0 no 0.220 0 0
1 53 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 56 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 118 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 57 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 58 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 45 no 32.3 96.8 0.072 0.075 0.002 6 0 no 0.084 0 0
1 61 MET QB 77 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 61 MET QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 62 ARG QG 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.110 0 0
1 63 PRO QB 59 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.088 0 0
1 63 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 3 no 100.0 100.0 2.202 2.202 0.000 28 4 no 0.021 0 0
1 65 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 92 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.054 0 0
1 66 PHE QB 35 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.041 0 0
1 67 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.039 0 0
1 67 LEU QD 1 no 100.0 99.9 2.238 2.240 0.003 30 5 no 0.056 0 0
1 68 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 68 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 VAL QG 10 no 100.0 100.0 4.983 4.983 0.000 17 10 no 0.020 0 0
1 70 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 71 PRO QB 136 no 6.5 100.0 0.091 0.091 0.000 1 0 no 0.029 0 0
1 71 PRO QD 24 no 100.0 100.0 0.619 0.619 0.000 10 3 no 0.009 0 0
1 71 PRO QG 112 no 100.0 100.0 1.835 1.835 0.000 2 0 no 0.030 0 0
1 72 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QG 43 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.175 0 0
1 73 GLY QA 110 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 74 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 74 ARG QD 55 no 0.0 0.0 0.000 0.015 0.015 6 4 no 0.169 0 0
1 74 ARG QG 54 no 96.8 0.0 0.000 0.017 0.017 6 4 no 0.169 0 0
1 75 VAL QG 42 no 100.0 100.0 3.195 3.196 0.000 6 0 no 0.036 0 0
1 76 GLU QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 76 GLU QG 73 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.134 0 0
1 77 LEU QB 58 no 25.8 92.7 0.021 0.022 0.002 5 0 no 0.106 0 0
1 77 LEU QD 4 no 100.0 100.0 3.542 3.543 0.001 28 11 no 0.064 0 0
1 78 LYS QG 108 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 79 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 PRO QD 107 no 3.2 88.5 0.000 0.000 0.000 2 0 no 0.040 0 0
1 81 GLY QA 106 no 51.6 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 82 TYR QB 20 no 100.0 0.0 0.000 0.003 0.003 12 6 no 0.093 0 0
1 83 HIS QB 27 no 48.4 54.5 0.000 0.001 0.000 9 2 no 0.026 0 0
1 84 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.049 0 0
1 85 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.037 0 0
1 86 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 86 LEU QD 71 no 83.9 93.1 2.261 2.429 0.168 4 0 yes 1.177 2 5
1 87 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QD 18 no 100.0 100.0 1.713 1.714 0.001 13 4 no 0.058 0 0
1 89 LEU QB 104 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.103 0 0
1 89 LEU QD 21 no 100.0 97.2 0.710 0.730 0.020 11 2 no 0.340 0 0
1 90 LYS QE 53 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.297 0 0
1 90 LYS QG 52 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.196 0 0
1 92 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QD 102 no 0.0 0.0 0.000 0.129 0.129 2 0 yes 1.244 1 4
1 97 GLU QB 101 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.133 0 0
1 97 GLU QG 90 no 29.0 93.2 0.024 0.025 0.002 4 2 no 0.115 0 0
1 99 VAL QG 16 no 100.0 100.0 16.275 16.276 0.001 13 2 no 0.115 0 0
1 101 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 101 LEU QD 13 no 0.0 0.0 0.000 0.000 0.000 14 0 no 0.045 0 0
1 102 ASP QB 22 no 100.0 98.7 0.181 0.184 0.002 10 0 no 0.097 0 0
1 103 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 103 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 26 no 87.1 96.3 0.021 0.022 0.001 9 2 no 0.048 0 0
1 104 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 105 PHE QB 6 no 100.0 99.9 0.920 0.921 0.001 19 6 no 0.050 0 0
1 109 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.055 0 0
1 109 LYS QG 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 110 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 112 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 113 VAL QG 66 no 71.0 100.0 0.024 0.024 0.000 4 0 no 0.000 0 0
1 115 LEU QB 65 no 51.6 100.0 0.105 0.105 0.000 4 0 no 0.007 0 0
1 115 LEU QD 64 no 67.7 99.3 0.176 0.177 0.001 4 0 no 0.067 0 0
1 116 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 117 VAL QG 17 no 100.0 99.3 13.263 13.351 0.088 13 3 no 0.582 0 5
1 120 ARG QG 97 no 100.0 0.0 0.000 0.045 0.045 2 0 no 0.548 0 2
stop_
save_
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