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 |
|
|
444600 |
2khv   |
16255 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.571
_Stereo_assign_list.Total_e_high_states 66.076
_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 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 1 MET QG 18 no 100.0 0.0 0.000 0.007 0.007 14 8 no 0.111 0 0
1 3 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 5 GLU QB 45 no 100.0 94.9 0.162 0.171 0.009 9 2 no 0.097 0 0
1 5 GLU QG 36 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.072 0 0
1 6 CYS QB 14 no 100.0 0.0 0.000 0.031 0.031 16 10 no 0.209 0 0
1 9 LEU QB 20 no 100.0 99.8 0.867 0.869 0.002 13 1 no 0.067 0 0
1 9 LEU QD 11 no 100.0 100.0 0.389 0.389 0.000 18 1 no 0.000 0 0
1 10 TYR QB 41 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.086 0 0
1 11 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 HIS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 15 ARG QB 62 no 5.0 0.0 0.000 0.004 0.004 6 0 no 0.105 0 0
1 15 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QG 47 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.097 0 0
1 16 SER QB 98 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.201 0 0
1 17 SER QB 97 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.122 0 0
1 22 LYS QB 96 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.176 0 0
1 22 LYS QG 95 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 23 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 25 ASP QB 55 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.183 0 0
1 26 GLN QB 56 no 100.0 96.7 0.418 0.432 0.014 7 0 no 0.126 0 0
1 26 GLN QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 27 TRP QB 15 no 100.0 100.0 1.879 1.879 0.000 15 0 no 0.035 0 0
1 29 ASN QB 46 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.207 0 0
1 29 ASN QD 103 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.183 0 0
1 31 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 32 LYS QB 61 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.098 0 0
1 32 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 TYR QB 30 no 100.0 100.0 0.080 0.080 0.000 12 6 no 0.006 0 0
1 35 CYS QB 21 no 100.0 100.0 0.420 0.420 0.000 13 2 no 0.000 0 0
1 36 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 37 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 VAL QG 4 no 100.0 100.0 5.479 5.479 0.000 33 7 no 0.051 0 0
1 39 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 40 GLY QA 17 no 100.0 100.0 1.209 1.210 0.000 14 4 no 0.090 0 0
1 41 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 41 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 33 no 100.0 100.0 0.681 0.682 0.000 11 4 no 0.039 0 0
1 42 LEU QD 10 no 100.0 99.9 0.154 0.154 0.000 19 4 no 0.027 0 0
1 43 SER QB 28 no 100.0 0.0 0.000 0.055 0.055 12 4 no 0.365 0 0
1 44 VAL QG 1 no 95.0 99.9 0.194 0.194 0.000 47 16 no 0.047 0 0
1 45 GLN QB 54 no 0.0 0.0 0.000 0.009 0.009 8 4 no 0.241 0 0
1 45 GLN QE 53 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.164 0 0
1 45 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASP QB 13 no 100.0 0.0 0.000 0.001 0.001 16 10 no 0.077 0 0
1 47 VAL QG 8 no 100.0 100.0 8.024 8.024 0.000 27 7 no 0.000 0 0
1 48 ASP QB 91 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.172 0 0
1 50 LYS QB 90 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.309 0 0
1 50 LYS QG 89 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 51 LEU QB 19 no 100.0 98.9 0.845 0.854 0.010 13 1 no 0.106 0 0
1 51 LEU QD 9 no 100.0 100.0 11.106 11.106 0.001 25 4 no 0.066 0 0
1 52 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 VAL QG 5 no 100.0 100.0 3.760 3.760 0.000 31 6 no 0.020 0 0
1 56 LEU QB 44 no 100.0 99.9 1.714 1.715 0.001 9 0 no 0.087 0 0
1 56 LEU QD 7 no 100.0 100.0 3.432 3.432 0.000 27 7 no 0.030 0 0
1 57 ASP QB 52 no 70.0 0.0 0.000 0.022 0.022 8 4 no 0.202 0 0
1 58 PRO QD 27 no 100.0 90.8 0.250 0.276 0.025 12 4 no 0.202 0 0
1 59 ILE QG 34 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.089 0 0
1 61 GLU QB 87 no 100.0 0.0 0.000 0.058 0.058 4 0 no 0.275 0 0
1 61 GLU QG 86 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.319 0 0
1 62 GLN QB 39 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.124 0 0
1 62 GLN QG 85 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.184 0 0
1 63 LYS QB 24 no 100.0 99.8 0.164 0.165 0.000 12 0 no 0.031 0 0
1 63 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.081 0 0
1 64 PRO QB 84 no 100.0 100.0 0.274 0.274 0.000 4 0 no 0.000 0 0
1 64 PRO QD 59 no 100.0 99.7 0.238 0.238 0.001 6 0 no 0.047 0 0
1 65 GLU QB 58 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.275 0 0
1 69 ARG QB 16 no 100.0 94.0 0.420 0.447 0.027 15 7 no 0.172 0 0
1 69 ARG QD 72 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.150 0 0
1 69 ARG QG 57 no 100.0 98.2 0.258 0.262 0.005 7 3 no 0.172 0 0
1 70 LEU QB 37 no 100.0 100.0 0.169 0.169 0.000 10 3 no 0.000 0 0
1 70 LEU QD 2 no 100.0 100.0 0.976 0.976 0.000 41 11 no 0.034 0 0
1 71 ARG QB 48 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.111 0 0
1 71 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.041 0 0
1 72 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QD 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 73 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 74 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QB 38 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.162 0 0
1 75 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 76 SER QB 26 no 100.0 0.0 0.000 0.012 0.012 12 2 no 0.114 0 0
1 77 VAL QG 3 no 100.0 100.0 12.833 12.834 0.000 36 8 no 0.053 0 0
1 78 LEU QB 29 no 100.0 99.9 0.506 0.507 0.000 12 5 no 0.065 0 0
1 78 LEU QD 6 no 100.0 100.0 7.098 7.099 0.001 31 9 no 0.070 0 0
1 80 TRP QB 23 no 100.0 100.0 0.487 0.487 0.000 12 0 no 0.000 0 0
1 83 VAL QG 25 no 100.0 100.0 0.129 0.129 0.000 12 2 no 0.000 0 0
1 84 ARG QB 31 no 95.0 98.9 0.091 0.092 0.001 11 0 no 0.099 0 0
1 84 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.021 0 0
1 84 ARG QG 80 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.237 0 0
1 86 TYR QB 22 no 100.0 100.0 0.095 0.095 0.000 13 4 no 0.003 0 0
1 87 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.060 0 0
1 87 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.070 0 0
1 87 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 88 GLU QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
1 89 GLY QA 107 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.216 0 0
1 90 ASP QB 77 no 95.0 0.0 0.000 0.009 0.009 4 0 no 0.179 0 0
1 91 ASN QB 106 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.287 0 0
1 91 ASN QD 12 no 40.0 97.7 0.398 0.407 0.010 18 6 no 0.185 0 0
1 92 PRO QB 32 no 60.0 98.5 0.046 0.047 0.001 11 2 no 0.091 0 0
1 92 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.034 0 0
1 92 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 ARG QB 76 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.178 0 0
1 94 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QB 104 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.424 0 0
1 96 ARG QG 75 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.301 0 0
1 98 TYR QB 74 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.201 0 0
1 99 LEU QB 73 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.417 0 0
1 99 LEU QD 43 no 95.0 99.8 0.256 0.256 0.001 9 0 no 0.081 0 0
stop_
save_
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