NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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559568 |
2rsi   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rsi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.201
_Stereo_assign_list.Total_e_high_states 193.378
_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 8 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 LYS QG 49 no 100.0 99.7 0.294 0.295 0.001 10 3 no 0.122 0 0
1 9 PRO QB 62 no 100.0 98.9 0.810 0.818 0.009 7 0 no 0.151 0 0
1 9 PRO QD 15 no 100.0 100.0 2.120 2.121 0.001 22 7 no 0.083 0 0
1 9 PRO QG 41 no 100.0 100.0 1.679 1.679 0.000 11 0 no 0.000 0 0
1 11 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 11 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 CYS QB 10 no 100.0 100.0 2.773 2.773 0.000 27 10 no 0.000 0 0
1 13 PRO QB 86 no 100.0 100.0 0.935 0.935 0.000 4 3 no 0.016 0 0
1 13 PRO QD 13 no 100.0 99.9 8.851 8.856 0.005 26 14 no 0.103 0 0
1 13 PRO QG 72 no 100.0 100.0 2.052 2.052 0.000 5 3 no 0.023 0 0
1 14 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 14 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 14 GLN QG 26 no 100.0 100.0 1.561 1.561 0.000 17 8 no 0.008 0 0
1 15 CYS QB 50 no 100.0 100.0 0.924 0.924 0.000 9 0 no 0.000 0 0
1 17 TYR QB 31 no 100.0 100.0 4.787 4.788 0.000 16 4 no 0.053 0 0
1 19 SER QB 61 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0
1 21 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 22 LYS QD 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.128 0 0
1 22 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 20 no 100.0 99.8 0.696 0.697 0.001 19 4 no 0.072 0 0
1 25 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.034 0 0
1 25 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.034 0 0
1 26 ASN QB 28 no 100.0 99.9 3.290 3.293 0.003 16 2 no 0.160 0 0
1 26 ASN QD 71 no 100.0 99.9 1.377 1.378 0.001 5 1 no 0.104 0 0
1 27 VAL QG 39 no 100.0 0.0 0.000 0.048 0.048 12 2 no 0.588 0 2
1 28 HIS QB 5 no 100.0 99.0 5.605 5.661 0.056 30 4 no 0.344 0 0
1 29 LEU QB 14 no 100.0 100.0 3.440 3.440 0.000 23 7 no 0.059 0 0
1 29 LEU QD 1 no 100.0 100.0 23.131 23.131 0.000 40 20 no 0.041 0 0
1 30 ARG QB 36 no 100.0 99.7 0.728 0.731 0.002 13 0 no 0.142 0 0
1 30 ARG QG 68 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 32 HIS QB 16 no 100.0 100.0 2.530 2.530 0.000 22 10 no 0.009 0 0
1 34 GLY QA 56 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.103 0 0
1 35 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 36 LYS QD 67 no 90.0 100.0 2.247 2.247 0.000 6 0 no 0.070 0 0
1 36 LYS QG 81 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 39 CYS QB 3 no 100.0 100.0 2.577 2.578 0.001 31 7 no 0.065 0 0
1 40 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 TYR QB 34 no 100.0 99.9 2.644 2.646 0.002 14 3 no 0.109 0 0
1 42 CYS QB 51 no 100.0 100.0 2.533 2.533 0.000 9 1 no 0.022 0 0
1 43 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PHE QB 21 no 100.0 100.0 1.186 1.186 0.000 19 7 no 0.024 0 0
1 46 CYS QB 32 no 100.0 100.0 1.724 1.724 0.000 15 1 no 0.041 0 0
1 47 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 47 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 49 LYS QB 96 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.183 0 0
1 50 GLY QA 33 no 100.0 99.9 1.865 1.867 0.003 14 2 no 0.161 0 0
1 52 LEU QB 30 no 100.0 100.0 0.508 0.508 0.000 16 4 no 0.018 0 0
1 52 LEU QD 2 no 100.0 100.0 42.923 42.924 0.000 37 11 no 0.040 0 0
1 53 LYS QG 22 no 100.0 99.0 0.686 0.693 0.007 18 3 no 0.177 0 0
1 54 VAL QG 4 no 100.0 100.0 23.931 23.931 0.000 31 11 no 0.038 0 0
1 55 HIS QB 11 no 100.0 100.0 3.284 3.284 0.000 26 6 no 0.003 0 0
1 56 ILE QG 9 no 100.0 100.0 10.679 10.679 0.000 27 5 no 0.022 0 0
1 57 GLU QB 38 no 100.0 100.0 2.096 2.096 0.000 13 4 no 0.038 0 0
1 57 GLU QG 48 no 0.0 0.0 0.000 0.002 0.002 10 2 no 0.086 0 0
1 58 ARG QB 47 no 100.0 97.9 0.496 0.507 0.010 10 2 no 0.267 0 0
1 58 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 59 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 60 HIS QB 8 no 100.0 100.0 3.608 3.609 0.001 27 3 no 0.135 0 0
1 61 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LYS QG 93 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.220 0 0
1 65 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 65 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 67 CYS QB 6 no 100.0 100.0 2.845 2.846 0.001 29 6 no 0.053 0 0
1 68 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 68 ARG QG 65 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 69 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 CYS QB 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 71 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 71 LYS QG 75 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.179 0 0
1 72 LYS QB 25 no 100.0 99.8 1.308 1.311 0.003 17 6 no 0.141 0 0
1 72 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 72 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 73 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 73 LYS QG 45 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.130 0 0
1 74 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.059 0 0
1 76 ASP QB 59 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.097 0 0
1 77 VAL QG 17 no 100.0 100.0 3.393 3.393 0.000 21 4 no 0.043 0 0
1 78 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 78 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ASN QB 44 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.074 0 0
1 79 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.016 0 0
1 80 LEU QB 12 no 100.0 100.0 6.808 6.809 0.001 26 9 no 0.059 0 0
1 80 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.048 0 0
1 81 ILE QG 24 no 100.0 100.0 1.523 1.524 0.001 17 5 no 0.072 0 0
1 82 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 83 HIS QB 27 no 100.0 100.0 1.564 1.564 0.000 16 1 no 0.058 0 0
1 84 ILE QG 19 no 100.0 100.0 1.627 1.627 0.000 19 1 no 0.017 0 0
1 85 ARG QG 43 no 100.0 99.7 0.827 0.830 0.002 10 0 no 0.108 0 0
1 86 ASP QB 42 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.090 0 0
1 88 HIS QB 23 no 100.0 100.0 2.211 2.212 0.001 17 0 no 0.057 0 0
1 89 ASP QB 58 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0
1 90 PRO QD 37 no 100.0 100.0 0.502 0.502 0.000 13 4 no 0.010 0 0
1 91 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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