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 |
|
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582506 |
2mhm   |
19638 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.651
_Stereo_assign_list.Total_e_high_states 63.906
_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 3 PHE QB 100 yes 100.0 15.1 0.149 0.984 0.835 2 0 yes 1.723 6 12
1 3 PHE QE 61 no 60.0 0.3 0.024 7.308 7.284 6 0 yes 2.223 40 55
1 6 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 60 no 45.0 95.7 0.007 0.007 0.000 6 0 no 0.055 0 0
1 11 GLY QA 64 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.073 0 0
1 14 LEU QD 5 no 80.0 95.4 0.093 0.098 0.005 18 6 no 0.104 0 0
1 15 PHE QB 17 no 90.0 100.0 0.359 0.359 0.000 10 4 no 0.000 0 0
1 16 LYS QB 32 no 100.0 84.7 0.080 0.094 0.014 8 0 no 0.136 0 0
1 18 ARG QB 38 no 90.0 97.8 0.083 0.085 0.002 7 2 no 0.104 0 0
1 18 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 CYS QB 18 no 100.0 99.9 1.128 1.129 0.001 9 1 no 0.080 0 0
1 20 LEU QB 11 no 5.0 100.0 0.004 0.004 0.000 12 4 no 0.000 0 0
1 20 LEU QD 7 no 95.0 99.7 3.062 3.070 0.008 16 4 no 0.116 0 0
1 21 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 GLN QG 37 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.044 0 0
1 22 CYS QB 34 no 10.0 99.9 0.076 0.076 0.000 8 2 no 0.029 0 0
1 23 HIS QB 10 no 100.0 86.9 0.031 0.036 0.005 12 2 no 0.122 0 0
1 26 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 27 LYS QD 97 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 27 LYS QG 84 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.146 0 0
1 28 GLY QA 83 no 90.0 15.8 0.000 0.001 0.000 4 0 no 0.041 0 0
1 30 PRO QD 36 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.038 0 0
1 30 PRO QG 35 no 100.0 99.7 1.840 1.845 0.006 8 4 no 0.132 0 0
1 31 HIS QB 33 no 5.0 100.0 0.002 0.002 0.000 8 2 no 0.000 0 0
1 32 LYS QB 58 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.099 0 0
1 33 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.029 0 0
1 35 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 35 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.066 0 0
1 36 ASN QD 57 no 100.0 7.2 0.000 0.002 0.002 6 0 no 0.115 0 0
1 37 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 LEU QD 16 no 15.0 99.8 0.076 0.076 0.000 10 4 no 0.033 0 0
1 38 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 39 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PHE QB 28 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.097 0 0
1 42 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLY QA 96 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.070 0 0
1 47 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QG 79 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.154 0 0
1 49 GLU QB 54 no 100.0 99.8 0.605 0.606 0.001 6 0 no 0.080 0 0
1 51 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 TYR QD 39 no 100.0 100.0 2.877 2.877 0.000 7 6 no 0.013 0 0
1 51 TYR QE 68 no 100.0 100.0 8.213 8.215 0.001 5 4 no 0.062 0 0
1 52 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 ASP QB 52 no 100.0 82.0 0.065 0.080 0.014 6 0 no 0.121 0 0
1 57 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ASN QD 26 no 100.0 99.5 2.609 2.622 0.012 8 0 no 0.132 0 0
1 58 ILE QG 50 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.178 0 0
1 59 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QB 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.202 0 0
1 61 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASN QD 103 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.018 0 0
1 62 VAL QG 1 no 100.0 100.0 3.438 3.439 0.002 40 7 no 0.092 0 0
1 63 LEU QD 4 no 90.0 0.0 0.000 0.008 0.008 24 0 no 0.197 0 0
1 64 TRP QB 25 no 100.0 100.0 0.062 0.062 0.000 8 0 no 0.000 0 0
1 65 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 ASN QB 15 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.082 0 0
1 67 ASN QD 66 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.096 0 0
1 68 ASN QB 19 no 5.0 100.0 0.001 0.001 0.000 9 3 no 0.000 0 0
1 68 ASN QD 8 no 55.0 97.9 0.048 0.049 0.001 14 4 no 0.092 0 0
1 69 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 SER QB 23 no 50.0 99.7 0.389 0.391 0.001 8 0 no 0.086 0 0
1 71 GLU QB 75 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.104 0 0
1 71 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 72 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 73 LEU QB 65 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.107 0 0
1 73 LEU QD 3 no 85.0 99.0 0.233 0.235 0.002 30 10 no 0.103 0 0
1 75 ASN QB 47 no 20.0 90.3 0.006 0.007 0.001 6 0 no 0.084 0 0
1 76 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 PRO QD 90 no 100.0 100.0 0.008 0.008 0.000 3 2 no 0.151 0 0
1 76 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 LYS QB 22 no 15.0 99.5 0.011 0.011 0.000 8 0 no 0.025 0 0
1 79 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ILE QG 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.150 0 0
1 81 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 82 GLY QA 72 no 10.0 12.5 0.000 0.004 0.003 4 0 no 0.080 0 0
1 84 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QE 88 no 70.0 96.0 0.067 0.070 0.003 4 2 no 0.151 0 0
1 84 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 LEU QD 6 no 70.0 99.8 0.268 0.269 0.001 17 2 no 0.058 0 0
1 92 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LYS QB 71 no 80.0 84.7 0.019 0.022 0.003 4 0 no 0.152 0 0
1 95 ASP QB 12 no 95.0 90.6 0.009 0.010 0.001 11 4 no 0.113 0 0
1 97 ASN QB 42 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.105 0 0
1 97 ASN QD 70 no 100.0 0.0 0.000 22.351 22.351 4 0 yes 4.452 40 40
1 98 ASP QB 67 no 60.0 96.7 0.240 0.248 0.008 5 0 no 0.108 0 0
1 99 LEU QB 41 no 100.0 99.0 0.113 0.114 0.001 6 0 no 0.090 0 0
1 99 LEU QD 2 no 100.0 99.9 3.636 3.638 0.002 40 12 no 0.075 0 0
1 102 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 103 LEU QD 13 no 100.0 99.9 3.143 3.147 0.004 11 7 no 0.122 0 0
1 104 LYS QB 69 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.110 0 0
1 105 LYS QD 40 no 0.0 0.0 0.000 0.015 0.015 6 0 no 0.167 0 0
1 108 GLU QB 91 no 35.0 100.0 0.174 0.174 0.000 2 0 no 0.027 0 0
stop_
save_
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