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 |
|
|
544065 |
2lfo   |
17767 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 34
_Stereo_assign_list.Swap_percentage 31.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.807
_Stereo_assign_list.Total_e_high_states 133.546
_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 PHE QB 34 yes 100.0 100.0 0.897 0.897 0.000 10 0 no 0.000 0 0
1 4 GLY QA 43 yes 100.0 99.6 1.097 1.102 0.004 8 1 no 0.111 0 0
1 6 TRP QB 9 yes 100.0 99.7 1.995 2.000 0.005 19 4 no 0.114 0 0
1 7 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 8 VAL QG 58 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.098 0 0
1 12 GLU QB 47 no 100.0 0.0 0.000 0.040 0.040 8 4 no 0.346 0 0
1 12 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 13 ASN QB 11 yes 100.0 97.5 5.634 5.781 0.147 17 7 no 0.241 0 0
1 13 ASN QD 7 no 100.0 96.4 1.688 1.751 0.062 21 7 no 0.346 0 0
1 14 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 75 yes 100.0 100.0 1.594 1.594 0.000 3 0 no 0.006 0 0
1 15 GLU QG 104 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.284 0 0
1 16 GLU QB 74 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.078 0 0
1 17 PHE QB 6 yes 100.0 94.4 5.102 5.403 0.302 22 6 no 0.163 0 0
1 18 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 18 LEU QD 1 no 100.0 96.4 16.548 17.158 0.610 33 5 no 0.077 0 0
1 19 LYS QG 21 yes 100.0 99.8 1.089 1.091 0.002 13 0 no 0.103 0 0
1 21 LEU QB 27 yes 100.0 100.0 1.600 1.601 0.000 12 4 no 0.056 0 0
1 21 LEU QD 4 no 100.0 99.9 4.430 4.434 0.003 23 5 no 0.094 0 0
1 23 LEU QD 20 no 100.0 0.0 0.000 0.006 0.006 14 6 no 0.204 0 0
1 24 PRO QB 60 yes 100.0 100.0 1.387 1.388 0.000 5 0 no 0.042 0 0
1 24 PRO QD 15 yes 100.0 99.3 1.865 1.877 0.012 16 4 no 0.152 0 0
1 25 GLU QB 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 26 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QD 26 no 100.0 0.0 0.000 0.006 0.006 12 2 no 0.142 0 0
1 29 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 MET QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
1 30 MET QG 42 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.194 0 0
1 32 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 33 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ILE QG 49 yes 100.0 99.7 2.703 2.712 0.008 7 0 no 0.174 0 0
1 35 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.121 0 0
1 36 PRO QB 98 yes 100.0 99.8 1.208 1.211 0.003 2 0 no 0.139 0 0
1 36 PRO QD 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 37 ILE QG 38 yes 100.0 99.7 2.643 2.649 0.007 9 0 no 0.127 0 0
1 38 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QB 59 yes 100.0 99.8 0.744 0.745 0.001 5 0 no 0.087 0 0
1 39 GLU QG 29 yes 100.0 98.7 0.744 0.753 0.009 11 0 no 0.160 0 0
1 40 ILE QG 54 yes 100.0 100.0 2.491 2.491 0.000 6 0 no 0.055 0 0
1 41 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 41 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 42 GLN QE 57 no 0.0 0.0 0.000 0.009 0.009 6 4 no 0.274 0 0
1 42 GLN QG 35 yes 100.0 98.3 2.071 2.106 0.035 10 2 no 0.317 0 0
1 43 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASP QB 44 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.101 0 0
1 46 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 47 PHE QB 18 yes 100.0 99.9 1.825 1.827 0.002 14 0 no 0.088 0 0
1 49 VAL QG 53 no 100.0 62.4 0.042 0.068 0.025 6 0 no 0.523 0 2
1 51 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 33 yes 100.0 99.6 2.263 2.272 0.009 10 0 no 0.167 0 0
1 54 PRO QG 89 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.165 0 0
1 55 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 PHE QB 28 yes 100.0 100.0 3.064 3.065 0.001 11 0 no 0.060 0 0
1 64 LEU QB 16 yes 100.0 100.0 6.197 6.197 0.000 15 6 no 0.035 0 0
1 64 LEU QD 2 no 100.0 100.0 14.754 14.758 0.004 33 9 no 0.112 0 0
1 66 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QG 32 yes 100.0 99.7 0.109 0.109 0.000 10 0 no 0.051 0 0
1 67 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ILE QG 25 yes 100.0 99.3 1.629 1.640 0.011 12 0 no 0.107 0 0
1 74 ASP QB 37 no 0.0 0.0 0.000 0.007 0.007 10 4 no 0.204 0 0
1 75 GLY QA 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 76 LYS QB 66 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.114 0 0
1 77 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 56 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.084 0 0
1 78 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.074 0 0
1 79 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 82 VAL QG 12 no 100.0 0.0 0.000 0.008 0.008 16 0 no 0.178 0 0
1 83 HIS QB 13 yes 100.0 75.6 2.669 3.531 0.862 16 1 no 0.201 0 0
1 84 LEU QB 10 yes 100.0 99.7 2.543 2.550 0.008 17 6 no 0.038 0 0
1 86 ASN QB 48 yes 95.0 99.9 1.535 1.537 0.002 7 0 no 0.130 0 0
1 88 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 89 LEU QB 55 yes 100.0 100.0 0.224 0.224 0.000 6 2 no 0.000 0 0
1 89 LEU QD 8 no 100.0 46.5 2.636 5.669 3.033 20 4 yes 1.176 3 20
1 92 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 93 SER QB 31 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.079 0 0
1 94 GLU QG 84 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.299 0 0
1 95 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QG 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.115 0 0
1 98 HIS QB 30 no 50.0 0.6 0.014 2.307 2.293 11 1 yes 1.270 10 47
1 101 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 102 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.065 0 0
1 103 LYS QB 81 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.094 0 0
1 105 ASN QB 107 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.055 0 0
1 106 GLU QB 40 yes 100.0 100.0 3.599 3.600 0.001 8 0 no 0.090 0 0
1 106 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ILE QG 39 yes 100.0 100.0 1.204 1.204 0.001 9 1 no 0.062 0 0
1 113 PHE QB 17 yes 100.0 98.9 0.372 0.377 0.004 14 0 no 0.106 0 0
1 115 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 LEU QB 19 yes 100.0 100.0 2.895 2.896 0.001 14 3 no 0.093 0 0
1 118 LEU QD 3 no 100.0 99.8 15.461 15.489 0.029 25 5 no 0.299 0 0
1 119 ILE QG 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.139 0 0
1 120 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 120 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ARG QB 77 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.145 0 0
1 121 ARG QG 61 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.236 0 0
1 122 SER QB 14 no 100.0 0.0 0.000 0.013 0.013 16 4 no 0.210 0 0
1 123 LYS QG 23 yes 100.0 57.9 0.882 1.523 0.641 12 0 yes 1.829 4 4
1 124 ARG QB 5 yes 100.0 83.2 2.485 2.988 0.503 22 6 no 0.257 0 0
1 124 ARG QD 22 yes 100.0 99.6 0.807 0.811 0.003 13 5 no 0.082 0 0
1 125 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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