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 |
|
|
445439 |
2kjl   |
16339 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 1.192
_Stereo_assign_list.Total_e_high_states 289.103
_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 4 MET QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QG 61 no 100.0 84.5 2.449 2.899 0.450 9 0 yes 0.985 0 18
1 5 SER QB 72 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.108 0 0
1 8 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 9 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.043 0 0
1 10 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 11 ARG QB 71 no 100.0 100.0 2.556 2.557 0.000 8 2 no 0.055 0 0
1 11 ARG QD 88 no 100.0 100.0 1.400 1.400 0.000 6 3 no 0.036 0 0
1 11 ARG QG 63 no 100.0 100.0 5.260 5.262 0.002 9 1 no 0.076 0 0
1 12 ASN QB 104 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.121 0 0
1 14 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 13 no 100.0 99.7 4.300 4.313 0.013 21 6 no 0.231 0 0
1 17 ASN QB 7 no 100.0 99.7 5.814 5.833 0.020 24 7 no 0.165 0 0
1 18 GLY QA 49 no 100.0 99.5 0.954 0.959 0.005 12 4 no 0.115 0 0
1 19 GLY QA 2 no 100.0 100.0 5.316 5.317 0.002 27 6 no 0.073 0 0
1 20 ARG QB 42 no 100.0 100.0 9.223 9.223 0.000 13 2 no 0.032 0 0
1 20 ARG QG 11 no 100.0 99.7 5.494 5.512 0.018 21 5 no 0.172 0 0
1 22 LEU QB 35 no 100.0 100.0 0.392 0.392 0.000 14 1 no 0.022 0 0
1 23 ARG QB 47 no 100.0 100.0 2.462 2.463 0.000 12 0 no 0.034 0 0
1 25 GLU QB 21 no 100.0 100.0 6.595 6.595 0.000 18 4 no 0.045 0 0
1 26 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QB 9 no 100.0 100.0 10.303 10.304 0.001 23 8 no 0.070 0 0
1 27 ARG QD 31 no 100.0 100.0 2.975 2.975 0.000 16 9 no 0.046 0 0
1 27 ARG QG 14 no 100.0 100.0 3.664 3.664 0.000 20 8 no 0.034 0 0
1 28 ASN QB 3 no 100.0 99.2 4.246 4.282 0.035 27 9 no 0.214 0 0
1 30 ASP QB 62 no 100.0 99.2 0.664 0.669 0.005 9 1 no 0.108 0 0
1 31 GLY QA 57 no 100.0 100.0 5.335 5.335 0.000 10 6 no 0.016 0 0
1 32 ASN QB 76 no 100.0 98.3 1.021 1.038 0.017 7 1 no 0.191 0 0
1 33 TRP QB 87 no 100.0 100.0 3.100 3.100 0.000 6 2 no 0.000 0 0
1 34 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 37 GLU QG 102 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.180 0 0
1 38 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 40 no 100.0 98.9 2.102 2.125 0.023 13 0 no 0.135 0 0
1 40 LEU QB 4 no 100.0 99.9 9.182 9.192 0.010 25 4 no 0.115 0 0
1 41 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ILE QG 37 no 100.0 99.9 6.339 6.346 0.008 14 3 no 0.094 0 0
1 44 ILE QG 12 no 100.0 99.8 2.049 2.052 0.003 21 6 no 0.073 0 0
1 45 GLY QA 16 no 100.0 100.0 4.529 4.530 0.001 19 5 no 0.053 0 0
1 46 ASN QB 18 no 100.0 99.6 1.094 1.098 0.005 18 1 no 0.106 0 0
1 46 ASN QD 1 no 100.0 99.9 9.462 9.473 0.011 36 7 no 0.143 0 0
1 49 GLY QA 26 no 100.0 99.9 3.697 3.701 0.004 17 7 no 0.121 0 0
1 51 PHE QB 28 no 100.0 99.9 6.495 6.499 0.004 16 0 no 0.095 0 0
1 52 GLN QG 66 no 100.0 99.3 1.059 1.066 0.007 8 0 no 0.117 0 0
1 53 TRP QB 75 no 100.0 99.9 1.769 1.771 0.001 7 1 no 0.086 0 0
1 54 GLY QA 82 no 100.0 100.0 0.785 0.785 0.000 6 0 no 0.005 0 0
1 55 GLY QA 93 no 100.0 100.0 1.099 1.100 0.000 5 2 no 0.033 0 0
1 56 GLN QB 60 no 100.0 99.8 6.024 6.037 0.013 9 0 no 0.127 0 0
1 56 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASN QB 81 no 100.0 99.9 0.880 0.881 0.001 6 0 no 0.101 0 0
1 58 PHE QB 5 no 100.0 99.9 8.642 8.654 0.011 25 5 no 0.114 0 0
1 63 GLU QB 92 no 100.0 99.9 2.462 2.464 0.002 5 2 no 0.092 0 0
1 63 GLU QG 52 no 100.0 99.7 4.468 4.483 0.015 11 0 no 0.176 0 0
1 64 ASP QB 8 no 100.0 99.4 4.199 4.226 0.027 24 8 no 0.221 0 0
1 65 ILE QG 39 no 100.0 99.8 1.556 1.559 0.004 13 0 no 0.087 0 0
1 66 ARG QB 85 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.156 0 0
1 66 ARG QD 80 no 100.0 99.9 3.102 3.105 0.003 6 0 no 0.094 0 0
1 66 ARG QG 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 67 PHE QB 19 no 100.0 97.0 1.925 1.984 0.060 18 3 no 0.210 0 0
1 69 PRO QB 59 no 100.0 98.7 4.878 4.942 0.065 9 0 no 0.344 0 0
1 69 PRO QD 68 no 100.0 99.7 2.143 2.149 0.006 8 1 no 0.136 0 0
1 69 PRO QG 46 no 100.0 99.8 5.283 5.292 0.008 12 0 no 0.118 0 0
1 71 GLU QB 36 no 100.0 100.0 1.808 1.808 0.000 14 3 no 0.039 0 0
1 71 GLU QG 73 no 100.0 99.7 4.141 4.155 0.014 8 3 no 0.175 0 0
1 72 GLY QA 41 no 100.0 99.9 1.267 1.269 0.001 13 2 no 0.139 0 0
1 75 GLU QB 90 no 100.0 100.0 2.112 2.112 0.000 5 0 no 0.020 0 0
1 75 GLU QG 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 77 PRO QB 58 no 100.0 99.8 4.309 4.318 0.009 9 0 no 0.118 0 0
1 77 PRO QD 29 no 100.0 99.8 3.600 3.608 0.008 16 1 no 0.106 0 0
1 77 PRO QG 56 no 100.0 100.0 4.168 4.169 0.001 10 0 no 0.051 0 0
1 78 ILE QG 54 no 100.0 100.0 0.308 0.308 0.000 11 4 no 0.000 0 0
1 79 LEU QB 10 no 100.0 100.0 5.074 5.074 0.000 21 0 no 0.042 0 0
1 80 ARG QB 20 no 100.0 100.0 3.948 3.948 0.000 18 4 no 0.017 0 0
1 80 ARG QD 30 no 100.0 98.9 1.341 1.355 0.014 16 4 no 0.187 0 0
1 80 ARG QG 91 no 100.0 99.4 0.502 0.505 0.003 5 1 no 0.122 0 0
1 82 ARG QB 44 no 100.0 100.0 3.012 3.013 0.000 13 5 no 0.050 0 0
1 82 ARG QD 55 no 100.0 99.0 3.133 3.163 0.030 11 5 no 0.221 0 0
1 82 ARG QG 48 no 100.0 99.9 3.281 3.284 0.003 12 4 no 0.092 0 0
1 83 LEU QB 6 no 100.0 99.8 1.056 1.058 0.002 25 7 no 0.094 0 0
1 84 ARG QB 25 no 100.0 99.9 2.276 2.278 0.001 17 5 no 0.083 0 0
1 84 ARG QD 17 no 100.0 99.7 6.071 6.092 0.020 19 6 no 0.155 0 0
1 84 ARG QG 24 no 100.0 99.8 3.975 3.984 0.009 17 4 no 0.125 0 0
1 85 ASP QB 70 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.096 0 0
1 86 CYS QB 79 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0
1 87 ASN QB 77 no 100.0 100.0 1.936 1.937 0.001 7 2 no 0.102 0 0
1 88 GLY QA 50 no 100.0 99.9 4.501 4.504 0.003 12 5 no 0.119 0 0
1 89 GLU QB 64 no 100.0 99.8 5.023 5.032 0.008 9 2 no 0.127 0 0
1 89 GLU QG 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 90 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 HIS QB 96 no 100.0 0.0 0.000 0.050 0.050 4 0 no 0.331 0 0
1 92 ASP QB 84 no 100.0 100.0 0.892 0.892 0.000 6 2 no 0.030 0 0
1 93 ARG QB 45 no 100.0 100.0 1.696 1.696 0.001 12 0 no 0.052 0 0
1 93 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ARG QG 51 no 100.0 100.0 4.213 4.214 0.000 11 0 no 0.054 0 0
1 94 ASP QB 23 no 100.0 99.9 3.864 3.867 0.002 17 3 no 0.076 0 0
1 95 VAL QG 65 no 100.0 0.0 0.000 0.038 0.038 8 0 no 0.223 0 0
1 98 ASN QB 43 no 100.0 100.0 6.635 6.635 0.000 13 5 no 0.050 0 0
1 98 ASN QD 38 no 100.0 98.4 1.877 1.907 0.030 14 4 no 0.185 0 0
1 99 ARG QB 15 no 100.0 100.0 2.172 2.173 0.000 19 2 no 0.042 0 0
1 99 ARG QD 34 no 100.0 99.4 5.403 5.436 0.033 15 5 no 0.185 0 0
1 99 ARG QG 69 no 100.0 100.0 1.385 1.385 0.000 8 2 no 0.026 0 0
1 100 ILE QG 27 no 100.0 100.0 2.663 2.663 0.000 16 0 no 0.000 0 0
1 101 GLN QB 95 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.147 0 0
1 102 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ASN QD 33 no 100.0 99.9 3.002 3.004 0.002 15 3 no 0.084 0 0
1 103 VAL QG 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.052 0 0
1 104 ASN QB 53 no 100.0 99.6 1.441 1.447 0.006 11 1 no 0.111 0 0
1 105 GLY QA 22 no 100.0 99.9 2.872 2.875 0.003 18 6 no 0.214 0 0
1 107 LEU QB 32 no 100.0 99.9 4.207 4.211 0.003 15 0 no 0.120 0 0
stop_
save_
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