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 |
|
|
498717 |
2kw2   |
16805 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kw2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 7.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.360
_Stereo_assign_list.Total_e_high_states 319.937
_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 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QB 72 no 85.0 100.0 0.395 0.395 0.000 7 1 no 0.035 0 0
1 5 PHE QD 14 no 100.0 100.0 23.454 23.455 0.001 18 5 no 0.080 0 0
1 5 PHE QE 29 no 100.0 100.0 26.240 26.240 0.000 13 5 no 0.030 0 0
1 6 ASP QB 102 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.258 0 0
1 7 ARG QB 51 no 55.0 29.1 0.022 0.075 0.053 9 3 no 0.000 0 0
1 7 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ARG QG 25 no 70.0 53.7 0.352 0.656 0.304 13 2 no 0.114 0 0
1 8 VAL QG 5 no 100.0 98.2 5.686 5.791 0.105 31 7 yes 1.329 1 2
1 11 ILE QG 32 no 75.0 99.9 0.304 0.305 0.000 12 0 no 0.089 0 0
1 12 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 16 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PRO QB 68 no 70.0 99.9 0.424 0.424 0.000 8 3 no 0.068 0 0
1 19 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.095 0 0
1 20 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 20 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 ARG QH1 66 no 85.0 99.2 0.551 0.555 0.004 8 2 no 0.167 0 0
1 20 ARG QH2 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 74 no 100.0 99.7 0.070 0.070 0.000 7 2 no 0.068 0 0
1 21 GLU QG 35 no 25.0 98.6 0.005 0.005 0.000 12 3 no 0.026 0 0
1 23 ILE QG 42 no 10.0 70.1 0.000 0.000 0.000 10 2 no 0.035 0 0
1 25 PRO QD 33 no 100.0 99.6 0.714 0.717 0.003 12 1 no 0.121 0 0
1 25 PRO QG 62 no 90.0 99.8 0.103 0.103 0.000 8 1 no 0.056 0 0
1 26 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 HIS QB 28 no 100.0 100.0 0.947 0.947 0.000 13 4 no 0.047 0 0
1 30 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 32 ASP QB 49 no 50.0 23.9 0.000 0.002 0.001 9 2 no 0.111 0 0
1 33 LEU QB 15 no 100.0 100.0 1.586 1.586 0.000 18 8 no 0.000 0 0
1 33 LEU QD 8 no 100.0 100.0 4.762 4.764 0.002 30 8 no 0.111 0 0
1 34 GLY QA 128 no 100.0 100.0 0.427 0.427 0.000 1 0 no 0.000 0 0
1 35 ILE QG 56 no 100.0 100.0 0.935 0.935 0.000 9 4 no 0.000 0 0
1 36 ASP QB 87 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.190 0 0
1 37 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QB 84 no 100.0 100.0 1.059 1.059 0.000 6 3 no 0.000 0 0
1 38 LEU QD 23 no 100.0 98.0 0.413 0.422 0.009 14 7 no 0.190 0 0
1 40 PHE QB 43 no 30.0 100.0 0.028 0.028 0.000 10 4 no 0.000 0 0
1 40 PHE QD 22 no 60.0 18.6 0.712 3.828 3.116 14 5 yes 1.569 15 30
1 40 PHE QE 31 no 60.0 9.4 0.695 7.367 6.672 13 6 yes 2.332 35 50
1 41 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 LEU QD 21 no 100.0 99.8 1.166 1.168 0.002 14 5 no 0.098 0 0
1 42 ASP QB 94 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.234 0 0
1 43 ILE QG 46 no 10.0 100.0 0.032 0.032 0.000 9 0 no 0.000 0 0
1 45 PHE QB 38 no 100.0 99.9 0.203 0.203 0.000 11 3 no 0.049 0 0
1 45 PHE QD 40 yes 90.0 82.2 4.619 5.618 0.999 11 5 yes 1.830 8 13
1 45 PHE QE 118 yes 90.0 55.6 0.152 0.274 0.122 2 0 yes 1.379 1 2
1 47 ILE QG 59 no 100.0 99.9 0.699 0.700 0.001 8 0 no 0.090 0 0
1 48 ASP QB 55 no 80.0 100.0 1.971 1.971 0.000 9 4 no 0.000 0 0
1 49 LYS QB 41 no 100.0 100.0 1.121 1.121 0.000 10 0 no 0.000 0 0
1 49 LYS QD 65 no 0.0 0.0 0.000 0.203 0.203 8 2 no 0.006 0 0
1 49 LYS QE 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 LYS QG 54 no 90.0 89.8 0.544 0.607 0.062 9 4 no 0.000 0 0
1 51 PHE QB 13 no 90.0 91.6 0.028 0.031 0.003 22 8 no 0.016 0 0
1 51 PHE QD 10 no 90.0 89.6 49.508 55.275 5.768 26 6 yes 3.081 22 25
1 51 PHE QE 12 no 90.0 88.4 18.300 20.707 2.407 23 10 yes 2.529 15 18
1 52 GLY QA 108 no 100.0 100.0 0.477 0.477 0.000 3 0 no 0.000 0 0
1 53 ILE QG 18 no 100.0 100.0 0.377 0.377 0.000 15 5 no 0.016 0 0
1 54 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 27 no 100.0 100.0 0.247 0.247 0.000 13 4 no 0.000 0 0
1 55 LEU QD 3 no 100.0 85.0 8.063 9.488 1.426 34 11 yes 2.209 8 8
1 56 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 56 PRO QG 71 no 100.0 100.0 0.494 0.494 0.000 7 1 no 0.000 0 0
1 57 LEU QB 44 no 100.0 100.0 1.538 1.538 0.000 10 5 no 0.030 0 0
1 57 LEU QD 11 no 100.0 33.9 2.256 6.663 4.406 25 10 yes 2.088 32 32
1 58 GLU QB 89 no 100.0 97.9 0.599 0.612 0.013 5 1 no 0.227 0 0
1 58 GLU QG 81 no 100.0 100.0 1.954 1.954 0.000 6 1 no 0.030 0 0
1 59 LYS QB 70 no 100.0 100.0 0.528 0.528 0.000 7 0 no 0.000 0 0
1 59 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QB 50 no 100.0 100.0 0.202 0.202 0.000 9 3 no 0.000 0 0
1 62 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 GLN QG 58 no 100.0 100.0 0.257 0.257 0.000 8 0 no 0.000 0 0
1 63 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 64 VAL QG 7 no 100.0 100.0 5.173 5.174 0.000 30 5 no 0.073 0 0
1 65 ASN QB 26 no 100.0 100.0 0.226 0.226 0.000 13 4 no 0.000 0 0
1 65 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 66 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LYS QB 24 no 100.0 100.0 0.141 0.141 0.000 13 2 no 0.000 0 0
1 68 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 LYS QG 34 no 100.0 100.0 0.130 0.130 0.000 12 2 no 0.000 0 0
1 72 GLU QB 48 no 80.0 100.0 0.052 0.052 0.000 9 2 no 0.000 0 0
1 72 GLU QG 30 no 90.0 99.8 0.354 0.355 0.001 13 6 no 0.102 0 0
1 73 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 TYR QB 85 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.000 0 0
1 74 TYR QD 16 no 100.0 100.0 50.433 50.433 0.000 16 7 no 0.030 0 0
1 74 TYR QE 53 no 100.0 100.0 12.873 12.873 0.000 9 4 no 0.011 0 0
1 75 PHE QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QD 37 no 100.0 100.0 6.247 6.249 0.002 11 2 no 0.101 0 0
1 75 PHE QE 103 no 100.0 99.9 2.890 2.892 0.002 4 1 no 0.113 0 0
1 76 VAL QG 1 no 100.0 100.0 16.031 16.031 0.000 36 12 no 0.013 0 0
1 77 LEU QB 19 no 100.0 100.0 0.169 0.169 0.000 15 6 no 0.030 0 0
1 77 LEU QD 6 no 100.0 98.8 11.409 11.553 0.144 31 14 no 0.937 0 5
1 78 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 LYS QD 47 no 10.0 75.6 0.001 0.001 0.000 9 2 no 0.074 0 0
1 78 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.062 0 0
1 79 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ASN QD 39 no 90.0 99.9 0.661 0.662 0.001 11 5 no 0.075 0 0
1 80 LEU QB 52 no 40.0 99.0 0.038 0.038 0.000 9 4 no 0.069 0 0
1 80 LEU QD 4 no 100.0 100.0 10.162 10.162 0.000 32 11 no 0.028 0 0
1 83 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 ARG QD 67 no 50.0 98.3 0.033 0.033 0.001 8 3 no 0.077 0 0
1 83 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.024 0 0
1 84 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLU QB 57 no 5.0 100.0 0.007 0.007 0.000 8 0 no 0.000 0 0
1 86 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 87 LEU QD 9 no 100.0 100.0 3.699 3.699 0.000 29 5 no 0.000 0 0
1 88 VAL QG 2 no 100.0 93.7 7.376 7.872 0.497 34 9 yes 1.920 4 4
1 91 LYS QB 17 no 100.0 100.0 0.149 0.149 0.000 15 4 no 0.000 0 0
1 91 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 91 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 GLY QA 45 no 15.0 99.7 0.041 0.041 0.000 9 0 no 0.048 0 0
1 94 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 94 LEU QD 73 no 100.0 100.0 0.061 0.061 0.000 7 2 no 0.000 0 0
stop_
save_
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