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 |
|
|
567038 |
2mal   |
19365 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mal
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 30.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 16.448
_Stereo_assign_list.Total_e_high_states 150.645
_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 2 ILE QG 60 no 100.0 95.9 0.035 0.037 0.001 3 0 no 0.047 0 0
1 3 SER QB 59 yes 100.0 75.5 4.668 6.180 1.512 3 0 yes 1.489 19 20
1 4 CYS QB 85 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.222 0 0
1 5 GLY QA 47 yes 100.0 99.7 1.125 1.129 0.004 4 0 no 0.073 0 0
1 7 VAL QG 2 yes 100.0 91.2 7.073 7.756 0.682 16 4 no 0.108 0 0
1 10 ASP QB 58 no 100.0 100.0 0.145 0.145 0.000 3 0 no 0.000 0 0
1 11 LEU QB 22 no 100.0 99.3 0.845 0.852 0.006 6 2 no 0.000 0 0
1 11 LEU QD 39 yes 100.0 72.1 7.500 10.402 2.902 5 3 yes 1.821 20 20
1 13 PRO QB 57 yes 100.0 99.9 1.626 1.627 0.001 3 0 no 0.132 0 0
1 13 PRO QD 29 no 100.0 100.0 0.030 0.030 0.000 5 0 no 0.178 0 0
1 13 PRO QG 74 no 95.0 91.9 0.013 0.015 0.001 2 0 no 0.058 0 0
1 14 CYS QB 49 no 100.0 100.0 0.348 0.348 0.000 4 1 no 0.000 0 0
1 15 LEU QB 46 no 100.0 100.0 0.086 0.086 0.000 4 0 no 0.285 0 0
1 15 LEU QD 20 no 100.0 100.0 3.823 3.823 0.000 6 0 no 0.034 0 0
1 17 TYR QB 13 no 100.0 99.7 0.279 0.279 0.001 7 0 no 0.066 0 0
1 18 LEU QB 31 no 100.0 100.0 0.276 0.276 0.000 5 1 no 0.000 0 0
1 18 LEU QD 9 yes 100.0 100.0 21.319 21.321 0.002 8 2 no 0.127 0 0
1 20 GLY QA 84 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.015 0 0
1 21 GLY QA 51 no 100.0 100.0 1.404 1.404 0.000 4 3 no 0.040 0 0
1 22 PRO QB 73 yes 100.0 100.0 0.295 0.295 0.000 2 0 no 0.021 0 0
1 22 PRO QD 50 yes 100.0 100.0 0.918 0.918 0.000 4 3 no 0.040 0 0
1 23 GLY QA 56 no 100.0 100.0 0.012 0.012 0.000 3 0 no 0.138 0 0
1 24 PRO QB 61 no 100.0 100.0 1.107 1.107 0.000 3 2 no 0.000 0 0
1 24 PRO QG 88 no 100.0 98.7 0.983 0.996 0.013 1 1 no 0.147 0 0
1 25 SER QB 12 no 100.0 100.0 1.480 1.480 0.001 7 0 no 0.036 0 0
1 26 PRO QB 72 no 100.0 100.0 0.302 0.302 0.000 2 0 no 0.000 0 0
1 27 GLN QB 30 no 100.0 100.0 0.205 0.205 0.000 5 1 no 0.000 0 0
1 27 GLN QG 48 no 95.0 100.0 0.090 0.090 0.000 4 1 no 0.000 0 0
1 28 CYS QB 8 yes 100.0 99.7 1.648 1.653 0.005 8 0 no 0.268 0 0
1 29 CYS QB 19 no 100.0 100.0 2.440 2.440 0.000 6 0 no 0.024 0 0
1 30 GLY QA 28 yes 100.0 99.9 2.407 2.410 0.003 5 0 no 0.113 0 0
1 31 GLY QA 76 yes 100.0 100.0 0.749 0.749 0.000 2 1 no 0.000 0 0
1 32 VAL QG 3 yes 100.0 47.3 9.118 19.272 10.155 12 3 yes 2.094 20 38
1 33 LYS QG 21 yes 100.0 99.9 0.530 0.531 0.000 6 2 no 0.054 0 0
1 34 LYS QB 16 no 95.0 39.7 0.494 1.243 0.749 7 2 no 0.000 0 0
1 34 LYS QG 87 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 35 LEU QB 4 yes 100.0 99.8 1.052 1.054 0.003 10 3 no 0.108 0 0
1 35 LEU QD 36 no 100.0 99.6 0.671 0.674 0.003 5 2 no 0.115 0 0
1 36 LEU QB 38 no 100.0 100.0 0.437 0.437 0.000 5 3 no 0.000 0 0
1 36 LEU QD 37 yes 100.0 100.0 1.331 1.332 0.000 5 3 no 0.058 0 0
1 43 PRO QB 55 no 100.0 100.0 0.094 0.094 0.000 3 0 no 0.492 0 0
1 43 PRO QD 18 no 100.0 100.0 1.178 1.178 0.000 6 0 no 0.000 0 0
1 44 ASP QB 11 no 100.0 100.0 1.164 1.164 0.000 7 0 no 0.000 0 0
1 45 ARG QB 54 no 100.0 100.0 0.047 0.047 0.000 3 0 no 0.000 0 0
1 46 GLN QB 27 no 100.0 92.5 0.133 0.144 0.011 5 0 no 0.186 0 0
1 46 GLN QE 83 no 100.0 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0
1 49 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASN QB 5 no 100.0 99.5 2.692 2.706 0.015 9 4 no 0.123 0 0
1 50 ASN QD 40 no 100.0 100.0 0.456 0.456 0.000 5 4 no 0.032 0 0
1 51 CYS QB 24 no 100.0 99.1 0.314 0.317 0.003 6 3 no 0.089 0 0
1 52 LEU QB 35 no 100.0 99.9 0.317 0.317 0.000 5 2 no 0.053 0 0
1 52 LEU QD 34 no 100.0 100.0 4.159 4.159 0.000 5 2 no 0.029 0 0
1 53 LYS QB 44 no 100.0 35.9 0.004 0.010 0.006 4 0 no 0.117 0 0
1 53 LYS QD 82 no 95.0 99.3 0.446 0.449 0.003 1 0 no 0.106 0 0
1 53 LYS QG 81 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.023 0 0
1 59 ILE QG 43 yes 100.0 99.0 0.871 0.880 0.009 4 0 no 0.150 0 0
1 61 LYS QB 71 yes 100.0 99.9 0.568 0.568 0.000 2 0 no 0.032 0 0
1 61 LYS QG 70 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 26 yes 100.0 100.0 0.702 0.702 0.000 5 0 no 0.000 0 0
1 63 ASN QB 23 yes 100.0 99.9 0.258 0.258 0.000 6 3 no 0.026 0 0
1 63 ASN QD 62 no 100.0 99.9 0.248 0.248 0.000 3 3 no 0.026 0 0
1 65 ASN QB 14 no 100.0 100.0 0.173 0.173 0.000 7 1 no 0.004 0 0
1 65 ASN QD 86 no 25.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 ASN QB 33 no 100.0 100.0 0.175 0.175 0.000 5 2 no 0.000 0 0
1 66 ASN QD 77 no 100.0 100.0 0.708 0.708 0.000 2 2 no 0.000 0 0
1 70 LEU QB 10 yes 100.0 100.0 1.149 1.149 0.000 8 4 no 0.000 0 0
1 70 LEU QD 6 no 100.0 98.4 19.900 20.225 0.325 9 6 no 0.147 0 0
1 71 PRO QB 75 no 100.0 99.5 0.529 0.531 0.003 2 1 no 0.088 0 0
1 71 PRO QD 32 no 100.0 100.0 0.052 0.052 0.000 5 2 no 0.254 0 0
1 71 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QB 42 no 100.0 100.0 0.291 0.291 0.000 4 0 no 0.029 0 0
1 73 LYS QE 68 no 80.0 91.9 0.030 0.032 0.003 2 0 no 0.137 0 0
1 73 LYS QG 80 no 25.0 94.2 0.144 0.153 0.009 1 0 no 0.200 0 0
1 74 CYS QB 15 yes 100.0 100.0 1.064 1.064 0.000 7 2 no 0.000 0 0
1 75 GLY QA 41 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.100 0 0
1 76 VAL QG 1 yes 100.0 99.9 13.896 13.904 0.008 17 6 no 0.100 0 0
1 77 ASN QB 67 no 95.0 17.5 0.001 0.003 0.003 2 0 no 0.103 0 0
1 78 ILE QG 25 no 100.0 94.3 0.011 0.012 0.001 5 0 no 0.077 0 0
1 79 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 TYR QB 65 no 40.0 99.7 0.484 0.485 0.001 2 0 no 0.119 0 0
1 83 SER QB 53 no 50.0 99.6 0.047 0.047 0.000 3 0 no 0.043 0 0
1 87 ASN QB 17 yes 100.0 99.9 0.456 0.456 0.000 7 4 no 0.058 0 0
1 87 ASN QD 52 no 100.0 99.7 0.109 0.109 0.000 4 4 no 0.058 0 0
1 88 CYS QB 78 yes 100.0 100.0 0.290 0.290 0.000 1 0 no 0.000 0 0
1 91 VAL QG 7 yes 100.0 100.0 2.897 2.897 0.000 8 0 no 0.018 0 0
1 92 LYS QB 64 yes 100.0 100.0 0.212 0.212 0.000 2 0 no 0.003 0 0
1 93 PHE QB 63 yes 100.0 100.0 1.042 1.042 0.000 2 0 no 0.005 0 0
stop_
save_
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