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 |
|
|
426501 |
2h7d   |
7150 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2h7d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 10.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.622
_Stereo_assign_list.Total_e_high_states 112.431
_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 1 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 6 VAL QG 1 no 100.0 100.0 12.640 12.640 0.000 27 2 no 0.013 0 0
1 8 PHE QB 123 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.033 0 0
1 9 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 LEU QB 73 no 85.0 99.8 0.163 0.163 0.000 5 0 no 0.031 0 0
1 10 LEU QD 42 no 55.0 28.5 0.787 2.756 1.969 8 0 yes 1.749 20 30
1 13 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.021 0 0
1 13 GLU QG 122 no 75.0 83.7 0.043 0.052 0.008 2 1 no 0.000 0 0
1 15 MET QB 71 yes 85.0 92.6 0.700 0.755 0.056 5 0 no 0.616 0 3
1 15 MET QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 81 no 5.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 17 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ASN QB 27 yes 80.0 98.1 0.237 0.242 0.005 10 4 no 0.283 0 0
1 19 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 LYS QG 118 no 50.0 9.1 0.003 0.028 0.025 2 0 no 0.357 0 0
1 21 LEU QD 2 no 100.0 100.0 19.102 19.102 0.000 27 5 no 0.030 0 0
1 23 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 24 ARG QD 80 no 90.0 69.2 0.000 0.000 0.000 5 1 no 0.020 0 0
1 24 ARG QG 103 no 55.0 46.4 0.132 0.285 0.153 4 1 yes 1.272 2 2
1 25 LEU QB 36 no 40.0 84.5 0.198 0.234 0.036 9 1 no 0.399 0 0
1 25 LEU QD 6 no 100.0 100.0 3.735 3.735 0.000 18 5 no 0.033 0 0
1 26 LEU QB 70 no 90.0 99.9 0.001 0.001 0.000 5 0 no 0.031 0 0
1 26 LEU QD 35 no 70.0 54.6 1.514 2.772 1.258 9 1 yes 2.002 9 13
1 27 GLY QA 17 yes 100.0 100.0 0.640 0.640 0.000 13 2 no 0.006 0 0
1 28 ILE QG 32 no 95.0 1.8 0.000 0.003 0.003 9 0 no 0.151 0 0
1 31 GLU QG 111 no 55.0 100.0 0.174 0.174 0.000 3 0 no 0.016 0 0
1 32 SER QB 23 no 85.0 48.4 0.085 0.176 0.091 11 0 no 0.712 0 8
1 33 VAL QG 11 no 100.0 100.0 8.903 8.904 0.001 16 1 no 0.030 0 0
1 34 MET QB 102 no 10.0 100.0 0.054 0.054 0.000 4 1 no 0.000 0 0
1 34 MET QG 101 no 30.0 99.9 0.056 0.056 0.000 4 1 no 0.000 0 0
1 35 ARG QD 69 no 85.0 93.5 0.516 0.552 0.036 5 0 no 0.850 0 1
1 36 VAL QG 3 no 100.0 100.0 5.364 5.364 0.000 22 3 no 0.035 0 0
1 37 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.029 0 0
1 39 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 41 LYS QG 58 no 50.0 68.5 0.230 0.336 0.106 6 0 no 0.557 0 7
1 42 GLU QG 47 no 100.0 99.8 0.580 0.582 0.001 7 0 no 0.053 0 0
1 43 VAL QG 12 no 65.0 84.3 7.197 8.541 1.344 16 3 yes 1.393 14 21
1 44 ILE QG 43 no 100.0 100.0 0.629 0.630 0.000 8 1 no 0.026 0 0
1 45 GLN QB 79 no 60.0 100.0 0.005 0.005 0.000 5 1 no 0.000 0 0
1 45 GLN QE 49 no 15.0 87.6 0.000 0.000 0.000 7 1 no 0.021 0 0
1 47 TRP QB 100 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.002 0 0
1 48 SER QB 37 no 100.0 100.0 0.004 0.004 0.000 9 4 no 0.235 0 0
1 49 LEU QB 21 no 95.0 81.4 0.011 0.014 0.003 12 0 no 0.061 0 0
1 49 LEU QD 10 no 35.0 52.4 0.063 0.120 0.057 16 1 no 0.720 0 4
1 51 ASN QB 15 no 100.0 98.9 0.054 0.054 0.001 14 4 no 0.048 0 0
1 51 ASN QD 19 no 100.0 99.9 1.537 1.538 0.001 13 8 no 0.049 0 0
1 52 ILE QG 68 no 70.0 98.7 0.196 0.198 0.002 5 0 no 0.141 0 0
1 53 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 TRP QB 67 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.058 0 0
1 58 SER QB 94 no 50.0 23.6 0.201 0.853 0.652 4 0 yes 1.599 9 9
1 59 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 SER QB 92 no 15.0 99.7 0.006 0.006 0.000 4 0 no 0.015 0 0
1 62 PHE QB 78 no 100.0 100.0 0.087 0.087 0.000 5 1 no 0.525 0 2
1 64 LEU QD 22 no 100.0 99.7 0.835 0.837 0.002 11 0 no 0.086 0 0
1 65 ASP QB 66 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 66 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 67 GLY QA 65 no 95.0 100.0 0.013 0.013 0.000 5 0 no 0.256 0 0
1 68 ASP QB 64 no 100.0 99.8 0.285 0.285 0.001 5 0 no 0.049 0 0
1 70 GLN QB 25 no 95.0 74.9 0.090 0.120 0.030 10 0 no 0.729 0 5
1 71 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 73 TYR QB 89 no 100.0 99.7 0.063 0.063 0.000 4 0 no 0.589 0 1
1 74 TYR QB 31 no 100.0 99.7 0.062 0.062 0.000 9 0 no 0.620 0 1
1 75 SER QB 57 no 20.0 3.8 0.005 0.118 0.114 6 0 no 0.883 0 4
1 76 VAL QG 9 no 70.0 42.7 1.307 3.058 1.751 16 1 yes 2.316 15 15
1 77 GLN QB 26 no 100.0 100.0 1.614 1.614 0.000 10 3 no 0.012 0 0
1 77 GLN QE 38 no 100.0 99.9 0.513 0.513 0.000 9 5 no 0.077 0 0
1 77 GLN QG 126 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 80 GLU QB 34 no 65.0 97.2 0.038 0.039 0.001 9 1 no 0.718 0 1
1 80 GLU QG 63 no 70.0 39.3 0.382 0.972 0.590 5 0 yes 1.405 6 6
1 81 GLY QA 7 no 50.0 10.3 0.014 0.134 0.120 17 3 no 0.525 0 2
1 82 GLU QG 113 no 95.0 58.3 0.003 0.005 0.002 3 1 no 0.313 0 0
1 83 GLN QB 33 no 100.0 99.8 0.016 0.016 0.000 9 1 no 0.021 0 0
1 83 GLN QE 99 no 10.0 95.8 0.118 0.123 0.005 4 1 no 0.313 0 0
1 83 GLN QG 77 no 80.0 96.7 0.088 0.091 0.003 5 1 no 0.187 0 0
1 84 ILE QG 8 no 100.0 99.9 1.822 1.823 0.001 17 4 no 0.056 0 0
1 86 GLN QB 50 no 100.0 100.0 0.024 0.024 0.000 7 2 no 0.367 0 0
1 86 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QG 112 no 100.0 93.4 0.002 0.002 0.000 3 1 no 0.187 0 0
1 87 LEU QB 62 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.008 0 0
1 87 LEU QD 4 no 100.0 99.9 4.704 4.708 0.004 20 1 no 0.066 0 0
1 88 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 91 TYR QB 98 yes 100.0 100.0 0.110 0.110 0.000 4 1 no 0.000 0 0
1 92 ILE QG 16 no 50.0 99.3 0.018 0.018 0.000 13 2 no 0.019 0 0
1 93 ASP QB 30 no 60.0 79.0 0.050 0.064 0.013 9 0 no 0.205 0 0
1 94 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 ILE QG 88 no 40.0 99.8 0.247 0.248 0.001 4 0 no 0.051 0 0
1 96 LEU QD 110 no 100.0 100.0 1.041 1.041 0.000 3 0 no 0.000 0 0
1 97 LYS QB 125 no 45.0 99.8 0.457 0.458 0.001 1 0 no 0.108 0 0
1 100 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 2 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 3 LEU QD 82 no 25.0 100.0 0.034 0.034 0.000 5 2 no 0.000 0 0
2 4 ILE QG 55 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.031 0 0
2 6 ILE QG 54 no 20.0 91.5 0.017 0.018 0.002 6 0 no 0.603 0 1
2 7 HIS QB 109 no 60.0 77.1 0.447 0.579 0.132 3 0 yes 1.651 5 6
2 8 ASP QB 53 no 45.0 99.2 0.642 0.648 0.006 6 0 yes 1.672 6 7
2 9 ARG QB 76 no 100.0 0.0 0.000 0.001 0.001 5 1 no 0.064 0 0
2 9 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
2 9 ARG QG 86 no 15.0 100.0 0.033 0.033 0.000 4 0 no 0.000 0 0
2 10 LYS QD 85 no 65.0 1.5 0.001 0.102 0.101 4 0 yes 1.230 1 2
2 11 GLU QB 24 no 100.0 99.3 0.088 0.089 0.001 11 3 no 0.044 0 0
2 12 PHE QB 40 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.085 0 0
2 14 LYS QD 84 no 70.0 44.8 0.021 0.048 0.026 4 0 no 0.392 0 0
2 15 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 16 GLU QB 20 yes 100.0 99.9 4.405 4.409 0.003 12 0 no 0.076 0 0
2 17 GLU QG 60 no 70.0 60.5 0.252 0.417 0.165 5 0 yes 1.103 5 8
2 18 GLU QG 83 no 45.0 99.3 0.013 0.013 0.000 4 0 no 0.041 0 0
2 19 ARG QB 108 no 60.0 30.5 0.064 0.209 0.145 3 0 yes 0.650 0 10
2 19 ARG QD 104 no 100.0 66.5 0.000 0.000 0.000 4 2 no 0.018 0 0
2 19 ARG QG 59 no 100.0 6.8 0.000 0.001 0.001 6 1 no 0.084 0 0
2 21 ARG QB 29 no 45.0 10.7 0.004 0.041 0.037 9 0 no 0.491 0 0
2 21 ARG QG 45 no 75.0 100.0 0.943 0.943 0.000 7 0 no 0.017 0 0
2 23 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 24 TRP QB 28 yes 100.0 100.0 2.147 2.147 0.000 9 0 no 0.000 0 0
2 25 VAL QG 13 no 100.0 100.0 7.972 7.972 0.000 15 0 no 0.013 0 0
2 28 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.001 0 0
2 28 PRO QD 44 no 85.0 99.9 0.241 0.241 0.000 8 3 no 0.036 0 0
2 28 PRO QG 121 no 100.0 100.0 0.005 0.005 0.000 2 1 no 0.235 0 0
2 29 LEU QB 18 no 90.0 97.8 0.638 0.652 0.014 13 4 no 0.048 0 0
2 29 LEU QD 5 no 70.0 54.5 3.034 5.570 2.536 20 4 yes 1.857 18 35
2 30 HIS QB 39 no 55.0 98.7 0.036 0.037 0.000 8 0 no 0.449 0 0
2 31 TYR QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.046 0 0
2 34 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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