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 |
|
|
524523 |
2l4z   |
17265 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 14.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.692
_Stereo_assign_list.Total_e_high_states 10.784
_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 59 LEU QB 40 yes 95.0 98.1 0.301 0.307 0.006 10 1 no 0.301 0 0
1 59 LEU QD 74 no 50.0 71.3 0.115 0.161 0.046 3 3 no 0.343 0 0
1 61 TRP QB 10 no 95.0 50.8 0.035 0.069 0.034 15 2 no 0.705 0 1
1 62 LYS QB 22 yes 100.0 71.4 0.231 0.324 0.093 12 5 no 0.613 0 3
1 62 LYS QG 50 no 35.0 10.5 0.013 0.125 0.112 9 2 no 0.717 0 5
1 63 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 ARG QD 57 no 100.0 100.0 0.025 0.025 0.000 8 4 no 0.713 0 1
1 63 ARG QG 23 no 55.0 25.0 0.005 0.021 0.016 12 7 no 0.304 0 0
1 64 CYS QB 17 no 20.0 77.6 0.244 0.314 0.070 13 1 no 0.627 0 3
1 66 GLY QA 27 no 90.0 87.9 0.002 0.002 0.000 11 0 no 0.184 0 0
1 67 CYS QB 55 yes 85.0 83.6 0.105 0.125 0.021 8 1 no 0.627 0 1
1 68 GLY QA 66 no 100.0 92.8 0.043 0.046 0.003 5 1 no 0.772 0 1
1 69 GLY QA 65 no 95.0 65.9 0.030 0.046 0.016 5 1 no 0.772 0 1
1 70 LYS QB 77 no 10.0 99.6 0.005 0.005 0.000 2 2 no 0.019 0 0
1 70 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 LYS QE 64 no 65.0 92.5 0.737 0.796 0.059 5 1 no 0.624 0 2
1 70 LYS QG 7 no 60.0 44.3 0.168 0.379 0.211 16 4 no 0.802 0 5
1 71 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 ASP QB 39 no 50.0 15.6 0.008 0.048 0.041 10 1 no 0.329 0 0
1 74 ARG QB 9 no 100.0 99.9 0.681 0.682 0.000 16 7 no 0.077 0 0
1 74 ARG QD 46 no 40.0 90.5 0.105 0.116 0.011 10 7 no 0.442 0 0
1 74 ARG QG 11 yes 90.0 91.8 0.136 0.148 0.012 15 6 no 0.405 0 0
1 75 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 76 LEU QB 13 no 60.0 14.3 0.010 0.067 0.057 14 4 no 0.587 0 1
1 76 LEU QD 45 no 75.0 61.0 0.831 1.363 0.532 10 5 yes 1.283 5 11
1 77 LEU QB 34 no 10.0 100.0 0.024 0.024 0.000 11 5 no 0.000 0 0
1 77 LEU QD 69 no 5.0 100.0 0.003 0.003 0.000 4 1 no 0.000 0 0
1 78 TYR QB 20 no 95.0 100.0 0.000 0.000 0.000 12 1 no 0.061 0 0
1 80 MET QB 26 yes 90.0 79.4 0.150 0.189 0.039 11 0 no 0.867 0 1
1 81 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 SER QB 21 no 5.0 51.5 0.008 0.015 0.007 12 2 no 0.376 0 0
1 83 TYR QB 18 no 100.0 100.0 0.002 0.002 0.000 13 2 no 0.202 0 0
1 84 TRP QB 6 yes 95.0 61.7 0.193 0.313 0.120 16 4 no 0.712 0 4
1 85 HIS QB 49 no 35.0 9.5 0.003 0.029 0.026 9 1 no 0.587 0 1
1 86 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 87 ARG QB 73 no 35.0 36.2 0.015 0.041 0.026 3 3 no 0.587 0 1
1 87 ARG QG 43 no 75.0 23.6 0.032 0.136 0.104 10 3 no 0.883 0 2
1 88 CYS QB 48 no 15.0 98.2 0.006 0.007 0.000 9 0 no 0.047 0 0
1 89 LEU QB 1 yes 85.0 56.6 0.173 0.306 0.133 23 10 no 0.883 0 2
1 89 LEU QD 62 no 90.0 97.9 0.032 0.032 0.001 6 3 no 0.073 0 0
1 90 LYS QB 47 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.069 0 0
1 90 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 90 LYS QG 38 no 5.0 100.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 91 CYS QB 12 no 100.0 97.9 0.063 0.064 0.001 14 0 no 0.556 0 1
1 93 SER QB 33 no 65.0 30.6 0.008 0.026 0.018 11 5 no 0.587 0 1
1 94 CYS QB 54 no 35.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 GLN QB 44 no 100.0 100.0 0.006 0.006 0.000 10 4 no 0.323 0 0
1 95 GLN QE 83 no 35.0 99.9 0.061 0.061 0.000 1 1 no 0.031 0 0
1 95 GLN QG 51 no 100.0 99.7 0.530 0.532 0.002 9 3 no 0.093 0 0
1 97 GLN QB 32 no 100.0 0.0 0.000 0.001 0.001 11 5 no 0.089 0 0
1 97 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 GLN QG 53 no 100.0 0.0 0.000 0.003 0.003 9 5 no 0.148 0 0
1 98 LEU QB 56 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.019 0 0
1 98 LEU QD 52 no 95.0 94.4 0.005 0.005 0.000 9 5 no 0.328 0 0
1 99 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 ASP QB 61 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 101 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 102 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 SER QB 31 no 65.0 8.6 0.009 0.101 0.093 11 5 no 0.711 0 3
1 106 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 108 LYS QB 2 yes 100.0 99.8 0.781 0.782 0.002 20 8 no 0.093 0 0
1 108 LYS QD 4 yes 100.0 99.9 0.259 0.259 0.000 17 8 no 0.044 0 0
1 108 LYS QG 16 no 70.0 89.2 0.042 0.047 0.005 14 7 no 0.297 0 0
1 109 SER QB 28 yes 80.0 96.9 1.000 1.032 0.032 11 1 no 0.638 0 1
1 110 GLY QA 59 no 100.0 100.0 0.017 0.017 0.000 7 2 no 0.376 0 0
1 111 MET QB 30 no 40.0 99.3 0.043 0.043 0.000 11 4 no 0.077 0 0
1 111 MET QG 42 no 100.0 100.0 0.025 0.025 0.000 10 3 no 0.366 0 0
1 112 ILE QG 72 no 100.0 70.2 0.031 0.044 0.013 3 3 no 0.000 0 0
1 113 LEU QB 8 yes 100.0 84.8 0.190 0.225 0.034 16 6 no 0.587 0 1
1 113 LEU QD 70 no 55.0 26.4 0.067 0.254 0.187 4 2 yes 1.161 2 4
1 114 CYS QB 29 no 40.0 54.3 0.031 0.057 0.026 11 2 no 0.587 0 1
1 115 ARG QB 3 no 50.0 33.7 0.079 0.236 0.156 18 5 no 0.587 0 1
1 115 ARG QG 14 yes 80.0 86.6 0.129 0.150 0.020 14 5 no 0.309 0 0
1 116 ASN QB 60 no 90.0 94.6 0.060 0.064 0.003 6 0 no 0.509 0 1
1 117 ASP QB 41 no 40.0 83.0 0.029 0.035 0.006 10 3 no 0.323 0 0
1 118 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 119 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 120 ARG QB 15 no 90.0 75.1 0.004 0.005 0.001 14 6 no 0.228 0 0
1 120 ARG QD 35 no 35.0 4.8 0.002 0.033 0.031 11 7 no 0.310 0 0
1 120 ARG QG 24 no 65.0 22.1 0.009 0.042 0.033 12 8 no 0.310 0 0
1 121 LEU QB 5 no 60.0 34.7 0.120 0.345 0.225 16 1 no 0.886 0 12
1 121 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PHE QB 19 no 100.0 100.0 0.003 0.003 0.000 12 1 no 0.173 0 0
1 123 GLY QA 58 no 10.0 99.9 0.019 0.019 0.000 7 1 no 0.015 0 0
stop_
save_
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