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 |
|
|
559548 |
2m4e   |
19000 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.412
_Stereo_assign_list.Total_e_high_states 287.154
_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 27 LYS QB 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
1 27 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 82 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.204 0 0
1 31 LEU QD 14 no 100.0 99.8 7.079 7.092 0.013 33 14 no 0.185 0 0
1 33 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 65 no 100.0 99.8 1.251 1.254 0.003 11 7 no 0.131 0 0
1 35 GLU QB 71 no 100.0 99.7 1.309 1.313 0.004 8 0 no 0.138 0 0
1 35 GLU QG 80 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.187 0 0
1 36 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 37 LEU QB 23 no 100.0 100.0 2.503 2.503 0.000 24 9 no 0.051 0 0
1 37 LEU QD 5 no 100.0 99.9 19.685 19.697 0.013 49 15 no 0.173 0 0
1 38 VAL QG 2 no 100.0 100.0 27.392 27.395 0.003 60 22 no 0.105 0 0
1 39 LYS QG 45 no 80.0 98.6 0.114 0.115 0.002 16 4 no 0.079 0 0
1 40 LYS QB 21 no 100.0 99.4 0.751 0.755 0.005 26 9 no 0.152 0 0
1 40 LYS QD 47 no 100.0 99.7 0.914 0.917 0.003 16 7 no 0.101 0 0
1 40 LYS QG 26 no 100.0 100.0 2.476 2.477 0.000 23 10 no 0.097 0 0
1 42 LEU QB 43 no 100.0 99.9 0.987 0.989 0.001 17 9 no 0.097 0 0
1 42 LEU QD 10 no 100.0 100.0 9.076 9.078 0.002 42 16 no 0.088 0 0
1 43 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 45 GLY QA 16 no 100.0 100.0 1.573 1.573 0.000 29 11 no 0.000 0 0
1 46 GLY QA 28 no 100.0 99.9 0.678 0.679 0.001 21 9 no 0.055 0 0
1 47 LYS QG 37 no 50.0 99.7 0.503 0.505 0.002 17 0 no 0.109 0 0
1 48 MET QB 20 no 100.0 99.8 7.030 7.045 0.014 26 6 no 0.159 0 0
1 48 MET QG 52 no 70.0 98.8 0.058 0.059 0.001 14 1 no 0.079 0 0
1 50 LYS QB 51 no 100.0 99.7 0.576 0.578 0.002 14 0 no 0.097 0 0
1 51 MET QB 61 no 100.0 99.5 1.533 1.541 0.008 12 2 no 0.131 0 0
1 51 MET QG 69 no 100.0 99.9 0.127 0.127 0.000 8 0 no 0.032 0 0
1 52 GLN QB 49 no 100.0 99.5 1.682 1.689 0.008 15 2 no 0.131 0 0
1 52 GLN QE 106 no 100.0 100.0 0.058 0.058 0.000 2 1 no 0.000 0 0
1 52 GLN QG 53 no 100.0 97.9 0.521 0.532 0.011 14 3 no 0.185 0 0
1 53 GLY QA 108 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 54 PHE QB 55 no 100.0 100.0 0.581 0.581 0.000 13 2 no 0.058 0 0
1 55 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QB 54 no 50.0 100.0 0.030 0.030 0.000 14 11 no 0.000 0 0
1 56 LEU QD 11 no 100.0 100.0 9.665 9.667 0.002 42 22 no 0.104 0 0
1 57 PRO QD 58 no 100.0 100.0 1.360 1.360 0.000 13 7 no 0.077 0 0
1 58 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QG 89 no 40.0 94.2 0.075 0.080 0.005 4 0 no 0.168 0 0
1 59 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PRO QB 85 no 80.0 100.0 0.249 0.249 0.000 5 5 no 0.000 0 0
1 60 PRO QG 77 no 85.0 99.4 1.643 1.653 0.009 7 4 no 0.209 0 0
1 62 PRO QD 84 no 80.0 99.9 0.399 0.400 0.001 5 2 no 0.095 0 0
1 62 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 VAL QG 30 no 100.0 100.0 3.278 3.279 0.001 20 11 no 0.076 0 0
1 64 ARG QB 46 no 100.0 99.9 2.719 2.721 0.003 16 6 no 0.104 0 0
1 64 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 ARG QG 64 no 95.0 100.0 0.112 0.112 0.000 11 3 no 0.000 0 0
1 65 VAL QG 8 no 100.0 99.9 17.047 17.057 0.010 46 17 no 0.180 0 0
1 66 LYS QB 38 no 100.0 100.0 0.821 0.821 0.000 17 2 no 0.000 0 0
1 66 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.059 0 0
1 66 LYS QG 57 no 100.0 97.4 0.127 0.131 0.003 13 4 no 0.109 0 0
1 68 VAL QG 4 no 100.0 99.9 16.815 16.828 0.013 53 26 no 0.124 0 0
1 69 TYR QB 29 no 100.0 100.0 3.686 3.686 0.000 20 7 no 0.044 0 0
1 70 LEU QB 40 no 100.0 99.9 1.665 1.666 0.001 17 4 no 0.142 0 0
1 70 LEU QD 15 no 100.0 100.0 14.207 14.209 0.002 32 12 no 0.099 0 0
1 71 PHE QB 50 no 100.0 100.0 1.190 1.191 0.000 15 5 no 0.027 0 0
1 72 LEU QB 19 no 100.0 100.0 1.894 1.895 0.000 28 11 no 0.054 0 0
1 72 LEU QD 1 no 100.0 100.0 15.323 15.323 0.000 66 25 no 0.078 0 0
1 73 VAL QG 7 no 100.0 99.9 9.542 9.553 0.011 47 11 no 0.212 0 0
1 74 ASP QB 63 no 100.0 97.4 0.329 0.338 0.009 11 1 no 0.149 0 0
1 76 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QB 36 no 100.0 100.0 0.509 0.509 0.000 18 7 no 0.015 0 0
1 77 GLN QE 56 no 100.0 99.9 0.234 0.235 0.000 13 4 no 0.052 0 0
1 77 GLN QG 27 no 100.0 99.8 1.976 1.980 0.004 21 7 no 0.159 0 0
1 78 ILE QG 25 no 100.0 100.0 4.561 4.561 0.001 23 10 no 0.072 0 0
1 80 PRO QB 75 no 100.0 100.0 1.009 1.009 0.000 8 4 no 0.000 0 0
1 81 LEU QB 44 no 100.0 100.0 0.166 0.166 0.000 17 12 no 0.000 0 0
1 81 LEU QD 6 no 100.0 100.0 13.292 13.293 0.001 49 28 no 0.060 0 0
1 82 PRO QB 86 no 100.0 100.0 0.933 0.933 0.000 4 0 no 0.000 0 0
1 82 PRO QD 62 no 100.0 100.0 1.596 1.596 0.000 12 5 no 0.036 0 0
1 82 PRO QG 83 no 85.0 100.0 0.137 0.137 0.000 5 0 no 0.000 0 0
1 84 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.058 0 0
1 85 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 86 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 86 LEU QD 13 no 100.0 99.8 6.467 6.477 0.010 38 17 no 0.179 0 0
1 87 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLY QA 76 no 100.0 100.0 0.687 0.687 0.000 7 2 no 0.000 0 0
1 90 ASN QB 35 no 100.0 98.9 1.000 1.011 0.011 18 6 no 0.179 0 0
1 90 ASN QD 60 no 100.0 99.8 0.436 0.437 0.001 12 2 no 0.073 0 0
1 91 ILE QG 34 no 100.0 99.3 0.738 0.743 0.005 19 9 no 0.131 0 0
1 92 LYS QB 39 no 100.0 100.0 1.571 1.571 0.000 17 4 no 0.000 0 0
1 92 LYS QG 33 no 100.0 100.0 0.092 0.092 0.000 19 9 no 0.021 0 0
1 93 HIS QB 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 94 ARG QB 24 no 100.0 94.3 0.173 0.184 0.011 23 7 no 0.159 0 0
1 94 ARG QD 67 no 100.0 99.4 1.011 1.017 0.006 10 5 no 0.126 0 0
1 94 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.044 0 0
1 95 LEU QB 22 no 100.0 100.0 1.083 1.083 0.000 25 10 no 0.000 0 0
1 95 LEU QD 3 no 100.0 99.9 22.871 22.887 0.016 58 19 no 0.203 0 0
1 97 LEU QB 41 no 100.0 100.0 3.588 3.588 0.000 17 5 no 0.000 0 0
1 97 LEU QD 17 no 100.0 99.1 6.109 6.167 0.058 29 12 no 0.219 0 0
1 98 TRP QB 31 no 100.0 100.0 0.223 0.223 0.000 19 3 no 0.000 0 0
1 99 ILE QG 18 no 100.0 99.8 1.564 1.567 0.003 28 11 no 0.152 0 0
1 100 HIS QB 32 no 100.0 99.5 1.846 1.856 0.010 19 8 no 0.210 0 0
1 103 LEU QB 59 no 100.0 99.6 0.263 0.264 0.001 13 8 no 0.126 0 0
1 103 LEU QD 12 no 100.0 99.8 15.110 15.135 0.025 39 20 no 0.293 0 0
1 104 PRO QD 68 no 100.0 99.8 0.687 0.688 0.001 10 6 no 0.126 0 0
1 108 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QB 48 no 10.0 57.9 0.031 0.053 0.022 16 8 no 0.293 0 0
1 109 LEU QD 9 no 100.0 99.3 6.138 6.182 0.044 44 19 no 0.286 0 0
1 110 LYS QB 94 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.198 0 0
1 110 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 110 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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