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 |
|
|
562109 |
2m48   |
18990 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m48
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_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 0.598
_Stereo_assign_list.Total_e_high_states 34.887
_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 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LEU QD 50 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.200 0 0
1 9 GLY QA 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.149 0 0
1 11 LEU QB 15 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.269 0 0
1 12 CYS QB 3 no 100.0 99.8 2.231 2.234 0.003 16 3 no 0.208 0 0
1 13 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 17 CYS QB 9 no 100.0 99.3 3.267 3.289 0.022 13 3 no 0.207 0 0
1 18 GLY QA 54 no 90.0 100.0 1.123 1.123 0.000 4 2 no 0.048 0 0
1 19 MET QB 21 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.279 0 0
1 20 GLY QA 13 no 100.0 99.6 1.819 1.826 0.007 10 0 no 0.183 0 0
1 21 LEU QB 5 no 100.0 97.9 4.686 4.784 0.098 14 0 no 0.358 0 0
1 22 LEU QD 20 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.213 0 0
1 23 VAL QG 19 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.107 0 0
1 24 GLU QB 48 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.216 0 0
1 24 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 27 CYS QB 90 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.257 0 0
1 28 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 7 no 100.0 0.0 0.000 0.082 0.082 14 4 no 0.704 0 2
1 32 CYS QB 2 no 100.0 98.3 1.579 1.605 0.027 16 0 no 0.321 0 0
1 34 ASN QB 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.121 0 0
1 35 GLY QA 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 36 CYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 45 no 100.0 100.0 0.841 0.841 0.000 4 0 no 0.000 0 0
1 38 TYR QB 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.148 0 0
1 39 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 PHE QB 1 no 100.0 99.4 3.178 3.199 0.020 17 5 no 0.274 0 0
1 41 CYS QB 4 no 100.0 99.7 0.489 0.490 0.001 14 0 no 0.121 0 0
1 42 ARG QB 10 no 100.0 99.9 1.050 1.051 0.001 12 2 no 0.081 0 0
1 42 ARG QG 12 no 100.0 99.8 1.940 1.943 0.003 10 0 no 0.160 0 0
1 43 ASN QB 44 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.140 0 0
1 44 CYS QB 8 no 100.0 91.8 1.100 1.198 0.098 14 5 no 0.383 0 0
1 45 LEU QB 16 no 100.0 97.8 1.895 1.938 0.043 10 3 no 0.274 0 0
1 46 GLN QB 92 no 100.0 100.0 1.226 1.226 0.000 2 1 no 0.052 0 0
1 47 GLY QA 53 no 100.0 100.0 1.728 1.728 0.000 4 2 no 0.000 0 0
1 48 TYR QB 43 no 100.0 100.0 1.339 1.339 0.000 4 0 no 0.070 0 0
1 52 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 53 CYS QB 30 no 100.0 0.0 0.000 0.018 0.018 6 2 no 0.244 0 0
1 55 PRO QB 85 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.197 0 0
1 55 PRO QD 42 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.166 0 0
1 68 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 80 TRP QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 82 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ILE QG 38 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0
1 89 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 94 PRO QB 23 no 95.0 99.7 0.682 0.684 0.002 7 0 no 0.087 0 0
1 94 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 96 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PRO QG 52 no 100.0 99.8 1.139 1.141 0.002 4 2 no 0.108 0 0
1 97 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 97 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 CYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ARG QD 74 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.175 0 0
1 99 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QB 18 no 100.0 99.6 0.601 0.604 0.002 8 0 no 0.089 0 0
1 101 PRO QD 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 101 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 103 GLU QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 104 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ARG QD 70 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.308 0 0
1 104 ARG QG 69 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.151 0 0
1 105 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 CYS QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 110 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 111 MET QB 32 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.185 0 0
1 111 MET QG 66 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.431 0 0
1 112 VAL QG 6 no 0.0 0.0 0.000 0.024 0.024 14 4 no 0.242 0 0
1 113 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 CYS QB 11 no 100.0 99.9 0.728 0.729 0.001 11 0 no 0.077 0 0
1 120 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 GLU QG 22 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.166 0 0
1 122 TRP QB 14 no 100.0 100.0 1.650 1.651 0.001 10 2 no 0.071 0 0
1 123 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 TRP QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 125 VAL QG 17 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.193 0 0
1 126 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 129 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 GLU QG 59 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 130 TRP QB 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 133 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 134 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 GLY QA 55 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.244 0 0
stop_
save_
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