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 |
|
|
562649 |
3zeh   |
18878 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_3zeh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 0.312
_Stereo_assign_list.Total_e_high_states 113.274
_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 6 MET QB 71 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 6 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 9 ASP QB 59 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.198 0 0
1 10 PHE QB 13 no 100.0 99.9 1.462 1.463 0.001 18 8 no 0.075 0 0
1 11 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 12 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 14 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 15 LEU QB 23 no 100.0 99.6 0.900 0.903 0.003 15 5 no 0.114 0 0
1 15 LEU QD 8 no 100.0 100.0 16.887 16.890 0.003 19 2 no 0.069 0 0
1 16 ILE QG 48 no 100.0 99.4 0.725 0.729 0.004 10 0 no 0.086 0 0
1 19 LYS QB 26 no 100.0 100.0 2.135 2.136 0.000 14 2 no 0.030 0 0
1 19 LYS QD 60 no 100.0 98.3 2.793 2.841 0.048 8 1 no 0.208 0 0
1 19 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 MET QB 22 no 100.0 100.0 0.589 0.589 0.000 15 4 no 0.003 0 0
1 20 MET QG 9 no 100.0 99.8 1.790 1.794 0.004 19 4 no 0.099 0 0
1 21 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QG 69 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.127 0 0
1 22 GLY QA 78 no 100.0 100.0 1.294 1.294 0.000 5 0 no 0.033 0 0
1 23 TYR QB 39 no 100.0 100.0 1.255 1.255 0.000 12 8 no 0.014 0 0
1 24 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 54 no 100.0 99.9 0.228 0.228 0.000 9 4 no 0.037 0 0
1 24 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 HIS QB 42 no 100.0 100.0 1.027 1.027 0.000 11 1 no 0.000 0 0
1 26 TRP QB 40 no 95.0 100.0 0.052 0.052 0.000 11 0 no 0.000 0 0
1 27 PRO QD 17 no 100.0 99.7 0.637 0.639 0.002 16 0 no 0.052 0 0
1 27 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 58 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.132 0 0
1 29 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 2 no 100.0 100.0 13.751 13.751 0.001 31 6 no 0.060 0 0
1 31 ASP QB 43 no 100.0 99.9 1.657 1.660 0.002 11 2 no 0.125 0 0
1 32 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 33 VAL QG 74 no 100.0 0.0 0.000 0.014 0.014 6 2 no 0.163 0 0
1 34 PRO QB 77 no 100.0 99.7 2.053 2.058 0.006 5 0 no 0.125 0 0
1 34 PRO QD 47 no 100.0 99.9 1.960 1.961 0.001 10 0 no 0.065 0 0
1 36 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 38 VAL QG 63 no 100.0 99.9 2.977 2.979 0.002 7 0 no 0.111 0 0
1 39 LYS QB 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 39 LYS QG 88 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 40 PRO QB 94 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.037 0 0
1 40 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QB 104 no 60.0 100.0 0.034 0.034 0.000 2 0 no 0.000 0 0
1 41 PRO QD 75 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.037 0 0
1 41 PRO QG 96 no 95.0 99.5 0.228 0.229 0.001 3 0 no 0.061 0 0
1 43 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QB 31 no 100.0 99.8 0.425 0.426 0.001 13 4 no 0.087 0 0
1 44 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0
1 44 LYS QG 62 no 100.0 99.7 1.029 1.032 0.003 7 0 no 0.141 0 0
1 45 LEU QB 5 no 100.0 100.0 0.640 0.640 0.000 21 11 no 0.019 0 0
1 45 LEU QD 28 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.114 0 0
1 46 PRO QD 37 no 100.0 99.9 1.409 1.410 0.001 12 7 no 0.059 0 0
1 46 PRO QG 49 no 100.0 99.9 1.024 1.025 0.001 10 1 no 0.059 0 0
1 47 ILE QG 50 no 100.0 100.0 0.361 0.361 0.000 10 2 no 0.000 0 0
1 48 PHE QB 64 no 100.0 100.0 0.724 0.724 0.000 7 1 no 0.020 0 0
1 50 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 GLY QA 4 no 100.0 100.0 0.654 0.654 0.000 22 9 no 0.036 0 0
1 53 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 54 GLU QB 33 no 100.0 99.9 1.744 1.747 0.002 12 0 no 0.115 0 0
1 57 PHE QB 15 no 100.0 99.8 2.614 2.619 0.005 18 9 no 0.106 0 0
1 58 LEU QB 14 no 100.0 100.0 0.318 0.318 0.000 18 9 no 0.027 0 0
1 58 LEU QD 1 no 100.0 99.7 9.889 9.921 0.031 37 15 no 0.208 0 0
1 59 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 44 no 100.0 99.9 1.471 1.472 0.001 11 3 no 0.051 0 0
1 60 PRO QG 87 no 100.0 100.0 0.823 0.823 0.000 4 0 no 0.008 0 0
1 61 LYS QG 86 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.129 0 0
1 62 ASP QB 3 no 100.0 100.0 2.523 2.523 0.001 23 9 no 0.070 0 0
1 63 ILE QG 46 no 100.0 100.0 0.514 0.514 0.000 10 0 no 0.009 0 0
1 64 PHE QB 27 no 100.0 99.4 0.594 0.597 0.004 14 6 no 0.094 0 0
1 65 PRO QB 56 no 100.0 100.0 0.500 0.500 0.000 8 0 no 0.037 0 0
1 65 PRO QD 6 no 100.0 99.3 0.567 0.570 0.004 20 8 no 0.094 0 0
1 66 TYR QB 29 no 100.0 100.0 0.420 0.420 0.000 13 3 no 0.013 0 0
1 68 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0
1 68 GLU QG 101 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.300 0 0
1 69 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.023 0 0
1 70 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QG 68 no 0.0 0.0 0.000 0.014 0.014 6 0 no 0.192 0 0
1 72 LYS QB 7 no 100.0 99.5 2.127 2.137 0.010 19 2 no 0.257 0 0
1 72 LYS QD 99 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.104 0 0
1 72 LYS QG 16 no 100.0 99.4 4.254 4.278 0.024 17 0 no 0.210 0 0
1 73 TYR QB 36 no 100.0 99.8 0.182 0.182 0.000 12 4 no 0.052 0 0
1 74 GLY QA 12 no 100.0 99.7 1.543 1.547 0.004 18 3 no 0.103 0 0
1 75 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 76 PRO QB 92 no 0.0 0.0 0.000 0.002 0.002 4 2 no 0.077 0 0
1 76 PRO QD 25 no 100.0 99.3 0.310 0.313 0.002 14 2 no 0.064 0 0
1 76 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 77 ASN QB 84 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.232 0 0
1 77 ASN QD 83 no 100.0 99.1 2.817 2.842 0.025 4 0 no 0.241 0 0
1 78 LYS QB 82 no 100.0 99.8 0.653 0.654 0.001 4 0 no 0.109 0 0
1 79 ARG QD 32 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.150 0 0
1 79 ARG QG 95 no 100.0 99.0 0.377 0.380 0.004 3 0 no 0.181 0 0
1 80 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 80 LYS QG 67 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 81 GLY QA 34 no 100.0 100.0 0.202 0.202 0.000 12 1 no 0.000 0 0
1 82 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.031 0 0
1 83 ASN QD 21 no 100.0 99.4 0.828 0.833 0.005 15 2 no 0.144 0 0
1 84 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 84 GLU QG 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 85 GLY QA 11 no 100.0 99.6 0.399 0.401 0.001 19 10 no 0.053 0 0
1 86 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 86 LEU QD 20 no 0.0 0.0 0.000 0.003 0.003 16 6 no 0.109 0 0
1 87 TRP QB 55 no 100.0 100.0 0.745 0.745 0.000 8 0 no 0.007 0 0
1 88 GLU QB 18 no 100.0 99.9 1.560 1.562 0.002 16 5 no 0.053 0 0
1 88 GLU QG 24 no 100.0 99.9 3.218 3.222 0.004 14 1 no 0.106 0 0
1 89 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ASP QB 30 no 100.0 99.9 1.382 1.383 0.001 13 4 no 0.059 0 0
1 91 ASN QB 41 no 100.0 100.0 2.525 2.526 0.000 11 1 no 0.033 0 0
1 91 ASN QD 10 no 100.0 99.2 1.590 1.602 0.012 19 5 no 0.117 0 0
1 92 ASN QB 19 no 100.0 100.0 3.317 3.319 0.002 16 6 no 0.082 0 0
1 92 ASN QD 38 no 0.0 0.0 0.000 0.000 0.000 12 8 no 0.046 0 0
1 93 PRO QD 53 no 100.0 100.0 2.071 2.071 0.000 9 0 no 0.049 0 0
1 94 LYS QB 76 no 100.0 100.0 0.186 0.186 0.000 5 0 no 0.022 0 0
1 94 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 95 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.046 0 0
1 96 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
stop_
save_
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