NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
446147 |
2kld   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kld
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 10
_Stereo_assign_list.Total_e_low_states 0.824
_Stereo_assign_list.Total_e_high_states 49.857
_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 52 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 SER QB 43 no 20.0 99.9 0.008 0.008 0.000 4 0 no 0.010 0 0
1 56 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 74 no 80.0 27.2 0.011 0.041 0.030 2 0 no 0.212 0 0
1 57 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 ARG QG 30 no 90.0 99.8 0.343 0.344 0.001 5 0 no 0.073 0 0
1 58 GLN QB 33 no 100.0 99.4 1.259 1.266 0.007 5 3 no 0.202 0 0
1 58 GLN QE 1 no 100.0 99.1 9.157 9.236 0.079 29 18 no 0.303 0 0
1 58 GLN QG 6 no 100.0 100.0 0.016 0.016 0.000 12 6 no 0.155 0 0
1 59 GLY QA 42 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.079 0 0
1 60 GLY QA 51 no 70.0 95.6 0.010 0.010 0.000 3 0 no 0.067 0 0
1 61 GLY QA 41 no 80.0 92.6 0.013 0.014 0.001 4 0 no 0.094 0 0
1 62 LYS QB 23 no 40.0 99.5 0.221 0.223 0.001 6 3 no 0.080 0 0
1 62 LYS QD 44 no 10.0 95.7 0.030 0.031 0.001 4 2 no 0.104 0 0
1 62 LYS QE 73 no 50.0 99.8 0.058 0.058 0.000 2 0 no 0.034 0 0
1 62 LYS QG 21 no 100.0 96.1 0.207 0.215 0.008 6 0 no 0.140 0 0
1 63 LEU QB 54 no 90.0 77.6 0.036 0.047 0.010 3 3 no 0.131 0 0
1 64 ASN QB 8 no 90.0 68.6 0.126 0.184 0.058 12 8 no 0.305 0 0
1 64 ASN QD 2 no 100.0 99.1 7.545 7.614 0.069 28 18 no 0.305 0 0
1 65 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 GLU QB 32 no 10.0 92.7 0.001 0.001 0.000 5 3 no 0.018 0 0
1 67 GLU QG 11 no 60.0 95.2 0.049 0.052 0.002 9 7 no 0.089 0 0
1 68 LEU QB 29 no 100.0 87.5 0.231 0.264 0.033 5 0 no 0.227 0 0
1 68 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 ARG QD 20 no 10.0 68.8 0.073 0.106 0.033 6 0 no 0.215 0 0
1 69 ARG QG 31 no 100.0 98.5 4.815 4.889 0.074 5 1 no 0.285 0 0
1 69 ARG QH1 45 no 100.0 99.6 2.298 2.307 0.009 4 3 no 0.113 0 0
1 70 GLN QB 19 no 100.0 93.9 0.115 0.122 0.007 6 0 no 0.117 0 0
1 70 GLN QE 3 no 100.0 79.6 0.303 0.381 0.077 15 11 no 0.338 0 0
1 70 GLN QG 7 no 50.0 51.5 0.015 0.030 0.014 12 8 no 0.229 0 0
1 71 ASP QB 10 no 100.0 90.2 0.286 0.317 0.031 10 2 no 0.227 0 0
1 72 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QD 22 no 100.0 100.0 7.189 7.192 0.003 6 1 no 0.072 0 0
1 73 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QG 28 no 100.0 95.5 1.865 1.952 0.087 5 0 no 0.375 0 0
1 74 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QD 87 no 100.0 99.4 1.091 1.098 0.006 1 1 no 0.113 0 0
1 75 LYS QE 70 no 40.0 98.8 0.161 0.163 0.002 2 0 no 0.094 0 0
1 75 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLY QA 27 no 20.0 99.7 0.237 0.238 0.001 5 0 no 0.078 0 0
1 77 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ASP QB 69 no 100.0 100.0 0.346 0.346 0.000 2 0 no 0.000 0 0
1 81 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QG 12 no 30.0 100.0 0.094 0.094 0.000 8 0 no 0.000 0 0
1 82 ILE QG 49 no 70.0 100.0 0.675 0.675 0.000 3 0 no 0.000 0 0
1 83 GLU QB 4 no 50.0 29.5 0.040 0.136 0.096 12 0 no 0.965 0 1
1 83 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PHE QB 48 no 100.0 99.6 0.554 0.556 0.002 3 0 no 0.099 0 0
1 88 LYS QB 26 no 70.0 100.0 0.498 0.498 0.000 5 0 no 0.029 0 0
1 88 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 TYR QB 25 no 100.0 100.0 0.100 0.100 0.000 5 0 no 0.000 0 0
1 90 ASP QB 66 no 10.0 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 91 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 91 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 92 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 93 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ASP QB 37 no 50.0 99.8 0.938 0.939 0.002 4 0 no 0.083 0 0
1 95 GLN QB 80 no 90.0 99.9 0.283 0.283 0.000 1 0 no 0.043 0 0
1 95 GLN QE 5 no 20.0 43.3 0.013 0.029 0.017 12 6 no 0.211 0 0
1 95 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 96 GLU QB 15 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.211 0 0
1 96 GLU QG 53 no 60.0 96.3 0.266 0.276 0.010 3 2 no 0.211 0 0
1 97 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLU QB 86 no 100.0 99.9 1.717 1.720 0.002 1 1 no 0.127 0 0
1 101 GLU QG 64 no 100.0 99.9 0.880 0.881 0.001 2 0 no 0.084 0 0
1 102 HIS QB 14 no 30.0 99.1 0.465 0.469 0.004 6 0 no 0.180 0 0
1 103 GLN QB 63 no 30.0 97.8 0.144 0.147 0.003 2 0 no 0.160 0 0
1 104 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 104 GLN QE 9 no 100.0 97.6 0.889 0.910 0.022 11 7 no 0.204 0 0
1 104 GLN QG 13 no 100.0 100.0 2.624 2.624 0.000 8 5 no 0.002 0 0
1 108 ASP QB 62 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 109 LEU QB 61 no 60.0 56.1 0.007 0.013 0.006 2 0 no 0.176 0 0
1 109 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 110 GLU QG 59 no 50.0 92.7 0.007 0.007 0.001 2 0 no 0.057 0 0
1 117 ASP QB 58 no 50.0 99.8 0.105 0.105 0.000 2 0 no 0.043 0 0
1 118 LEU QB 57 no 100.0 99.7 0.557 0.558 0.001 2 0 no 0.083 0 0
1 118 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 119 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 HIS QB 46 no 40.0 96.6 0.011 0.011 0.000 3 0 no 0.061 0 0
1 122 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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