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 |
|
|
439976 |
2k7l   |
15919 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k7l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 21
_Stereo_assign_list.Total_e_low_states 0.418
_Stereo_assign_list.Total_e_high_states 53.838
_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 GLU QB 80 no 85.7 100.0 0.031 0.031 0.000 4 0 no 0.000 0 0
1 2 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ASP QB 96 no 19.0 96.1 0.102 0.106 0.004 2 0 no 0.147 0 0
1 5 GLU QB 71 no 100.0 100.0 0.052 0.052 0.000 6 2 no 0.005 0 0
1 5 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASP QB 94 no 19.0 81.9 0.099 0.121 0.022 2 0 no 0.165 0 0
1 8 HIS QB 51 no 100.0 93.6 0.301 0.322 0.021 9 1 no 0.190 0 0
1 9 LEU QD 13 no 100.0 100.0 1.206 1.206 0.000 16 4 no 0.000 0 0
1 10 ILE QG 36 no 90.5 100.0 0.030 0.030 0.000 11 1 no 0.000 0 0
1 11 TYR QB 39 no 23.8 100.0 0.014 0.014 0.000 10 0 no 0.000 0 0
1 12 LEU QD 3 no 100.0 99.6 3.076 3.087 0.012 30 2 no 0.174 0 0
1 13 GLU QB 79 no 100.0 99.2 1.818 1.833 0.015 4 0 no 0.184 0 0
1 13 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.014 0 0
1 14 GLU QB 87 no 100.0 100.0 0.043 0.043 0.000 3 0 no 0.000 0 0
1 14 GLU QG 78 no 38.1 100.0 0.372 0.372 0.000 4 0 no 0.000 0 0
1 15 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 16 LEU QB 74 no 100.0 99.4 3.717 3.739 0.022 5 0 no 0.193 0 0
1 16 LEU QD 40 no 90.5 100.0 0.225 0.225 0.000 10 1 no 0.000 0 0
1 17 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 18 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QG 75 no 100.0 100.0 2.285 2.285 0.000 5 1 no 0.023 0 0
1 19 VAL QG 86 no 47.6 100.0 0.490 0.490 0.000 3 0 no 0.000 0 0
2 1 ASP QB 77 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.060 0 0
2 3 GLN QB 38 no 100.0 96.3 0.321 0.333 0.012 10 0 no 0.187 0 0
2 4 VAL QG 5 no 100.0 99.9 1.323 1.324 0.002 27 8 no 0.098 0 0
2 6 GLU QB 69 no 100.0 100.0 0.015 0.015 0.000 7 0 no 0.138 0 0
2 6 GLU QG 92 no 100.0 100.0 0.258 0.258 0.000 2 0 no 0.000 0 0
2 7 ASP QB 91 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.041 0 0
2 9 VAL QG 1 no 100.0 100.0 0.451 0.451 0.000 33 13 no 0.000 0 0
2 10 ARG QD 11 no 100.0 100.0 3.425 3.426 0.001 17 10 no 0.074 0 0
2 10 ARG QG 62 no 100.0 100.0 0.180 0.180 0.000 8 5 no 0.019 0 0
2 11 ARG QB 30 no 100.0 99.3 0.563 0.567 0.004 12 6 no 0.084 0 0
2 11 ARG QD 63 no 81.0 98.5 0.153 0.155 0.002 8 8 no 0.049 0 0
2 11 ARG QG 29 no 100.0 97.5 0.701 0.719 0.018 12 6 no 0.143 0 0
2 12 TYR QB 50 no 100.0 100.0 0.109 0.109 0.000 9 1 no 0.000 0 0
2 13 LEU QB 16 no 100.0 97.9 0.569 0.581 0.012 14 4 no 0.128 0 0
2 13 LEU QD 7 no 100.0 100.0 1.019 1.019 0.000 24 9 no 0.000 0 0
2 15 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 15 ARG QD 106 no 52.4 100.0 0.166 0.166 0.000 1 0 no 0.000 0 0
2 15 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 16 LYS QB 85 no 71.4 54.9 0.006 0.011 0.005 3 0 no 0.179 0 0
2 16 LYS QG 84 no 100.0 0.0 0.000 0.004 0.004 3 0 no 0.113 0 0
2 17 PRO QB 52 no 100.0 100.0 0.003 0.003 0.000 9 2 no 0.129 0 0
2 17 PRO QD 28 no 100.0 20.7 0.000 0.000 0.000 12 6 no 0.037 0 0
2 17 PRO QG 45 no 95.2 0.0 0.000 0.002 0.002 10 8 no 0.070 0 0
2 18 MET QB 27 no 100.0 0.0 0.000 0.013 0.013 12 6 no 0.213 0 0
2 18 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 21 LYS QB 60 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.146 0 0
2 21 LYS QG 44 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.058 0 0
2 22 ASP QB 58 no 100.0 100.0 0.495 0.495 0.000 8 0 no 0.033 0 0
2 23 LEU QB 26 no 71.4 94.0 0.243 0.259 0.016 12 4 no 0.213 0 0
2 24 LEU QB 43 no 100.0 99.7 0.363 0.364 0.001 10 2 no 0.091 0 0
2 25 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 25 LYS QG 67 no 57.1 99.4 0.501 0.504 0.003 7 0 no 0.094 0 0
2 26 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 LYS QD 89 no 4.8 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
2 26 LYS QG 57 no 23.8 22.5 0.000 0.002 0.002 8 0 no 0.122 0 0
2 27 PHE QB 49 no 100.0 0.0 0.000 0.006 0.006 9 1 no 0.099 0 0
2 28 GLN QE 88 no 52.4 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0
2 33 GLY QA 73 no 100.0 67.0 0.001 0.002 0.001 5 0 no 0.071 0 0
2 34 LEU QB 56 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.034 0 0
2 35 SER QB 47 no 100.0 99.3 1.799 1.812 0.014 9 0 no 0.109 0 0
2 37 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 37 GLU QG 99 no 4.8 100.0 0.021 0.021 0.000 2 2 no 0.005 0 0
2 38 GLN QB 12 no 100.0 99.9 1.575 1.576 0.001 16 2 no 0.041 0 0
2 38 GLN QE 76 no 100.0 100.0 0.012 0.012 0.000 4 0 no 0.000 0 0
2 40 VAL QG 6 no 100.0 100.0 1.326 1.326 0.000 26 9 no 0.000 0 0
2 41 ASN QB 20 no 38.1 100.0 0.002 0.002 0.000 14 6 no 0.000 0 0
2 41 ASN QD 54 no 100.0 99.9 0.542 0.543 0.001 9 6 no 0.034 0 0
2 42 VAL QG 8 no 100.0 100.0 1.252 1.252 0.000 21 5 no 0.000 0 0
2 43 LEU QB 32 no 76.2 99.9 0.088 0.088 0.000 12 8 no 0.053 0 0
2 43 LEU QD 2 no 23.8 83.7 0.034 0.040 0.007 31 15 no 0.179 0 0
2 45 GLN QB 25 no 100.0 97.9 0.913 0.932 0.019 12 4 no 0.128 0 0
2 45 GLN QE 81 no 100.0 98.6 0.140 0.142 0.002 4 2 no 0.069 0 0
2 45 GLN QG 31 no 100.0 95.7 0.299 0.313 0.013 12 7 no 0.110 0 0
2 46 ILE QG 34 no 100.0 100.0 4.122 4.123 0.000 11 0 no 0.028 0 0
2 47 LEU QB 19 no 100.0 99.4 0.369 0.372 0.002 14 6 no 0.099 0 0
2 47 LEU QD 4 no 100.0 99.4 2.502 2.517 0.015 28 11 no 0.190 0 0
2 49 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 49 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 49 ARG QG 24 no 0.0 0.0 0.000 0.002 0.002 12 2 no 0.074 0 0
2 50 LEU QB 18 no 100.0 100.0 0.463 0.463 0.000 14 5 no 0.000 0 0
2 50 LEU QD 21 no 100.0 90.1 0.358 0.397 0.039 14 7 no 0.501 0 1
2 51 ASN QB 59 no 100.0 98.7 0.804 0.815 0.010 8 4 no 0.113 0 0
2 51 ASN QD 83 no 100.0 99.0 0.442 0.447 0.005 4 4 no 0.079 0 0
2 52 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 52 PRO QD 17 no 100.0 99.8 3.935 3.944 0.009 14 5 no 0.111 0 0
2 52 PRO QG 33 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0
2 53 GLU QG 48 no 100.0 99.9 1.529 1.530 0.001 9 1 no 0.030 0 0
2 54 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 54 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 54 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.002 0 0
2 55 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
2 55 LYS QE 72 no 100.0 100.0 0.936 0.936 0.000 6 4 no 0.024 0 0
2 56 MET QB 46 no 100.0 100.0 0.643 0.643 0.000 9 0 no 0.033 0 0
2 57 ILE QG 15 no 100.0 97.5 0.220 0.225 0.006 15 4 no 0.103 0 0
2 58 ASN QB 53 no 95.2 100.0 0.038 0.038 0.000 9 4 no 0.000 0 0
2 58 ASN QD 82 no 100.0 100.0 0.063 0.063 0.000 4 4 no 0.000 0 0
2 59 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 60 LYS QB 22 no 100.0 100.0 0.033 0.033 0.000 12 0 no 0.000 0 0
2 62 HIS QB 41 no 4.8 98.3 0.013 0.013 0.000 10 2 no 0.051 0 0
2 63 PHE QB 100 no 95.2 49.2 0.006 0.012 0.006 1 0 no 0.176 0 0
2 64 SER QB 9 no 100.0 99.5 0.395 0.397 0.002 19 8 no 0.070 0 0
2 65 LEU QB 14 no 100.0 99.9 2.172 2.174 0.002 15 4 no 0.095 0 0
2 65 LEU QD 10 no 76.2 95.7 0.867 0.907 0.039 18 6 no 0.501 0 1
2 66 LYS QB 37 no 100.0 99.4 0.772 0.776 0.004 10 0 no 0.077 0 0
2 67 GLU QB 64 no 100.0 0.0 0.000 0.014 0.014 7 0 no 0.137 0 0
stop_
save_
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