NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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486148 |
2p3m   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2p3m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.2
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 15.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 58.277
_Stereo_assign_list.Total_e_high_states 238.942
_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 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 4 LEU QD 66 no 100.0 100.0 0.594 0.594 0.000 2 0 no 0.000 0 0
1 9 GLY QA 2 no 100.0 99.6 2.346 2.355 0.009 10 6 no 0.105 0 0
1 11 VAL QG 21 no 100.0 100.0 0.456 0.456 0.000 5 1 no 0.000 0 0
1 12 VAL QG 11 no 100.0 100.0 5.536 5.536 0.000 8 4 no 0.000 0 0
1 20 TYR QE 91 no 80.0 78.9 1.525 1.932 0.407 1 0 yes 1.727 3 4
1 22 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 22 LEU QD 65 no 100.0 100.0 0.931 0.931 0.000 2 0 no 0.000 0 0
1 25 PRO QB 74 no 100.0 100.0 0.264 0.264 0.000 2 2 no 0.000 0 0
1 25 PRO QD 64 no 100.0 99.9 0.490 0.491 0.000 2 0 no 0.071 0 0
1 26 PRO QD 73 no 100.0 100.0 0.520 0.520 0.000 2 2 no 0.000 0 0
1 27 TYR QD 63 no 80.0 100.0 0.683 0.683 0.000 2 0 no 0.000 0 0
1 27 TYR QE 70 no 90.0 71.5 8.411 11.768 3.357 2 1 yes 1.826 18 21
1 31 PHE QB 20 no 100.0 99.6 0.891 0.894 0.004 5 1 no 0.199 0 0
1 31 PHE QE 62 no 95.0 100.0 0.400 0.400 0.000 2 0 no 0.000 0 0
1 35 LEU QB 18 no 100.0 70.3 0.158 0.224 0.067 5 0 no 0.284 0 0
1 35 LEU QD 9 no 100.0 100.0 3.284 3.284 0.000 8 2 no 0.000 0 0
1 36 GLY QA 30 no 100.0 100.0 0.169 0.169 0.000 4 0 no 0.000 0 0
1 37 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 PHE QD 41 no 100.0 100.0 7.617 7.617 0.000 3 1 no 0.000 0 0
1 37 PHE QE 61 no 100.0 100.0 18.464 18.467 0.003 2 0 no 0.068 0 0
1 38 GLU QB 89 no 100.0 100.0 0.120 0.120 0.000 1 0 no 0.000 0 0
1 39 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 39 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 TYR QB 13 no 100.0 45.2 1.173 2.596 1.423 7 0 yes 1.420 19 20
1 40 TYR QE 93 no 65.0 46.2 4.345 9.414 5.069 1 1 yes 3.367 7 7
1 41 GLU QB 40 no 100.0 100.0 0.130 0.130 0.000 3 0 no 0.000 0 0
1 42 GLY QA 19 no 100.0 46.8 4.466 9.535 5.069 5 1 yes 3.817 7 7
1 44 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 ASN QB 32 no 100.0 100.0 0.186 0.186 0.000 4 2 no 0.000 0 0
1 45 ASN QD 39 no 100.0 100.0 0.804 0.804 0.000 3 0 no 0.013 0 0
1 46 LEU QB 22 no 100.0 100.0 2.717 2.717 0.000 5 3 no 0.024 0 0
1 46 LEU QD 8 no 100.0 100.0 5.162 5.162 0.000 8 2 no 0.000 0 0
1 47 LYS QB 42 no 100.0 100.0 0.657 0.657 0.000 3 2 no 0.000 0 0
1 48 LEU QB 38 no 100.0 99.8 1.358 1.361 0.003 3 0 no 0.057 0 0
1 48 LEU QD 7 no 100.0 100.0 5.732 5.732 0.000 8 2 no 0.000 0 0
1 49 ASP QB 37 no 100.0 100.0 0.163 0.163 0.000 3 0 no 0.000 0 0
1 52 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 PHE QE 86 no 45.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 53 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 57 no 100.0 100.0 0.854 0.854 0.000 2 0 no 0.000 0 0
1 56 LYS QB 36 no 100.0 99.5 0.136 0.137 0.001 3 0 no 0.029 0 0
1 57 PHE QB 10 no 100.0 0.0 0.000 0.211 0.211 8 4 no 0.505 0 2
1 57 PHE QD 56 yes 100.0 100.0 8.757 8.757 0.000 2 0 no 0.004 0 0
1 57 PHE QE 85 yes 100.0 100.0 6.046 6.047 0.001 1 0 no 0.054 0 0
1 59 TYR QB 4 no 100.0 99.7 0.624 0.626 0.002 9 4 no 0.051 0 0
1 61 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 29 no 100.0 96.5 0.140 0.145 0.005 4 0 no 0.083 0 0
1 65 PHE QE 24 no 60.0 31.7 8.952 28.256 19.304 5 5 yes 3.171 35 37
1 67 PHE QB 23 no 100.0 6.7 0.916 13.713 12.798 5 4 yes 4.265 16 16
1 67 PHE QE 92 no 70.0 63.6 1.334 2.099 0.765 1 1 yes 1.679 5 5
1 68 ASN QB 28 no 100.0 0.0 0.000 0.347 0.347 4 0 yes 0.741 0 13
1 68 ASN QD 69 no 65.0 72.9 2.062 2.826 0.765 2 1 yes 1.960 5 5
1 69 GLY QA 27 no 100.0 100.0 0.162 0.162 0.000 4 0 no 0.000 0 0
1 70 LYS QB 72 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 LYS QG 71 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.000 0 0
1 72 PHE QD 68 no 100.0 93.8 12.823 13.672 0.849 2 1 no 0.000 0 0
1 72 PHE QE 12 no 100.0 87.2 33.230 38.113 4.882 8 7 yes 3.573 8 8
1 74 GLY QA 14 no 100.0 99.9 0.174 0.174 0.000 6 0 no 0.028 0 0
1 75 VAL QG 35 no 100.0 100.0 1.476 1.476 0.000 3 0 no 0.000 0 0
1 76 LYS QB 54 no 100.0 100.0 0.032 0.032 0.000 2 0 no 0.000 0 0
1 77 VAL QG 84 no 100.0 100.0 0.115 0.115 0.000 1 0 no 0.000 0 0
1 78 LEU QB 83 no 100.0 100.0 1.280 1.280 0.000 1 0 no 0.000 0 0
1 78 LEU QD 1 no 100.0 100.0 3.099 3.099 0.000 15 8 no 0.000 0 0
1 79 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ILE QG 52 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.080 0 0
1 81 LYS QB 82 no 100.0 100.0 0.600 0.600 0.000 1 0 no 0.000 0 0
1 81 LYS QD 51 no 100.0 0.0 0.000 1.573 1.573 2 0 yes 1.410 20 20
1 83 LEU QB 81 no 100.0 100.0 0.445 0.445 0.000 1 0 no 0.000 0 0
1 86 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 80 no 100.0 100.0 1.043 1.043 0.000 1 0 no 0.018 0 0
1 90 ASP QB 49 no 100.0 100.0 0.041 0.041 0.000 2 0 no 0.000 0 0
1 91 GLY QA 17 no 100.0 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0
1 94 VAL QG 48 no 100.0 100.0 0.071 0.071 0.000 2 0 no 0.000 0 0
1 96 PRO QD 26 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.069 0 0
1 103 SER QB 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.053 0 0
1 107 GLU QB 46 no 100.0 86.5 6.634 7.672 1.038 2 0 yes 1.029 20 20
1 111 PRO QD 6 no 100.0 38.1 0.185 0.486 0.301 8 0 yes 0.590 0 20
1 114 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 ARG QB 78 no 100.0 99.8 1.433 1.436 0.002 1 0 no 0.070 0 0
1 117 GLN QB 25 no 100.0 100.0 1.478 1.478 0.000 4 0 no 0.005 0 0
1 118 PHE QB 3 no 100.0 100.0 0.149 0.149 0.000 9 0 no 0.000 0 0
1 118 PHE QD 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ASN QD 76 no 35.0 100.0 0.037 0.037 0.000 1 0 no 0.008 0 0
1 120 LEU QD 34 no 100.0 100.0 1.129 1.129 0.000 3 0 no 0.000 0 0
1 122 ASP QB 75 no 100.0 100.0 0.134 0.134 0.000 1 0 no 0.000 0 0
1 123 GLY QA 5 no 100.0 99.1 1.090 1.100 0.010 8 0 no 0.108 0 0
1 124 ASP QB 33 no 100.0 100.0 1.627 1.627 0.000 3 0 no 0.030 0 0
1 125 VAL QG 16 no 100.0 100.0 1.795 1.795 0.000 5 0 no 0.000 0 0
1 127 LYS QB 44 no 100.0 100.0 0.801 0.801 0.000 2 0 no 0.008 0 0
1 132 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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