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 |
|
|
577324 |
2mmp   |
19860 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmp
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 0.044
_Stereo_assign_list.Total_e_high_states 120.963
_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 LEU QB 91 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 HIS QB 85 no 40.0 99.9 0.170 0.171 0.000 4 1 no 0.052 0 0
1 5 GLY QA 58 no 95.0 100.0 0.889 0.890 0.000 14 6 no 0.066 0 0
1 7 TYR QB 69 no 100.0 100.0 0.645 0.645 0.000 11 4 no 0.009 0 0
1 8 VAL QG 11 no 100.0 100.0 0.201 0.201 0.000 36 19 no 0.000 0 0
1 9 TYR QB 38 no 100.0 100.0 1.611 1.611 0.000 19 5 no 0.028 0 0
1 10 ILE QG 36 no 100.0 100.0 0.213 0.213 0.000 20 8 no 0.010 0 0
1 11 ASP QB 15 no 100.0 100.0 0.626 0.626 0.000 30 16 no 0.028 0 0
1 12 LEU QB 6 no 100.0 100.0 4.430 4.430 0.000 46 25 no 0.014 0 0
1 12 LEU QD 1 no 100.0 100.0 24.455 24.459 0.004 66 30 no 0.110 0 0
1 13 ASN QB 25 no 100.0 100.0 0.702 0.702 0.000 25 11 no 0.000 0 0
1 13 ASN QD 62 no 100.0 100.0 0.247 0.247 0.000 13 9 no 0.031 0 0
1 14 ASN QB 34 no 100.0 100.0 0.033 0.033 0.000 21 12 no 0.000 0 0
1 14 ASN QD 13 no 100.0 99.9 0.498 0.499 0.000 35 25 no 0.042 0 0
1 15 GLY QA 52 no 100.0 100.0 0.032 0.032 0.000 15 1 no 0.000 0 0
1 16 LYS QB 19 no 95.0 99.8 0.443 0.444 0.001 26 16 no 0.052 0 0
1 16 LYS QD 51 no 30.0 99.7 0.183 0.183 0.001 16 11 no 0.082 0 0
1 16 LYS QG 66 no 80.0 99.9 0.061 0.061 0.000 12 6 no 0.032 0 0
1 18 VAL QG 33 no 100.0 100.0 2.002 2.002 0.000 21 12 no 0.020 0 0
1 19 LYS QB 29 no 80.0 99.9 0.502 0.503 0.000 21 5 no 0.064 0 0
1 19 LYS QE 35 no 100.0 100.0 0.838 0.838 0.000 20 1 no 0.042 0 0
1 20 VAL QG 46 no 100.0 100.0 9.171 9.172 0.000 17 9 no 0.038 0 0
1 21 ARG QB 7 no 85.0 100.0 0.036 0.036 0.000 43 18 no 0.000 0 0
1 21 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 10 9 no 0.000 0 0
1 21 ARG QG 10 no 100.0 100.0 0.996 0.996 0.000 37 23 no 0.040 0 0
1 22 ILE QG 17 no 100.0 99.8 0.281 0.282 0.001 29 19 no 0.070 0 0
1 23 LEU QD 59 no 100.0 100.0 7.017 7.018 0.001 14 9 no 0.101 0 0
1 24 LYS QB 68 no 70.0 99.9 0.441 0.441 0.000 11 3 no 0.066 0 0
1 27 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 ASN QB 80 no 95.0 100.0 0.058 0.058 0.000 7 3 no 0.000 0 0
1 29 ASN QD 78 no 15.0 97.9 0.028 0.029 0.001 8 4 no 0.108 0 0
1 31 VAL QG 42 no 100.0 100.0 3.318 3.319 0.001 17 3 no 0.101 0 0
1 32 GLU QB 84 no 100.0 100.0 0.803 0.803 0.000 4 1 no 0.000 0 0
1 32 GLU QG 63 no 95.0 97.3 0.131 0.135 0.004 12 1 no 0.171 0 0
1 33 LYS QB 55 no 95.0 100.0 0.033 0.033 0.000 15 5 no 0.000 0 0
1 33 LYS QG 67 no 35.0 99.5 0.137 0.137 0.001 11 3 no 0.111 0 0
1 34 TYR QB 20 no 100.0 100.0 0.329 0.329 0.000 25 5 no 0.012 0 0
1 35 VAL QG 31 no 100.0 100.0 0.652 0.652 0.000 21 9 no 0.031 0 0
1 36 LEU QB 65 no 50.0 99.6 0.261 0.262 0.001 12 5 no 0.044 0 0
1 36 LEU QD 56 no 100.0 100.0 8.355 8.356 0.000 15 7 no 0.066 0 0
1 38 SER QB 49 no 85.0 99.8 0.099 0.099 0.000 16 4 no 0.052 0 0
1 39 HIS QB 74 no 50.0 99.9 0.093 0.093 0.000 9 2 no 0.032 0 0
1 40 VAL QG 3 no 100.0 99.6 0.530 0.532 0.002 49 37 no 0.080 0 0
1 42 LYS QB 48 no 65.0 99.8 0.254 0.255 0.000 17 10 no 0.070 0 0
1 42 LYS QG 72 no 35.0 100.0 0.166 0.166 0.000 10 6 no 0.017 0 0
1 43 ASN QB 75 no 95.0 99.6 0.093 0.094 0.000 9 3 no 0.082 0 0
1 43 ASN QD 45 no 50.0 99.2 0.127 0.128 0.001 17 8 no 0.071 0 0
1 44 ARG QB 61 no 100.0 100.0 0.000 0.000 0.000 13 5 no 0.032 0 0
1 44 ARG QG 24 no 100.0 100.0 1.362 1.362 0.000 25 11 no 0.057 0 0
1 45 PRO QB 9 no 55.0 95.7 0.008 0.008 0.000 40 15 no 0.045 0 0
1 45 PRO QD 14 no 95.0 99.9 0.145 0.145 0.000 33 13 no 0.038 0 0
1 47 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 47 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 ILE QG 43 no 100.0 100.0 2.006 2.006 0.000 17 6 no 0.000 0 0
1 50 VAL QG 2 no 100.0 100.0 12.723 12.724 0.000 51 26 no 0.047 0 0
1 51 ILE QG 44 no 100.0 99.9 0.391 0.391 0.000 17 7 no 0.046 0 0
1 52 LYS QB 47 no 100.0 100.0 0.628 0.628 0.000 17 10 no 0.000 0 0
1 52 LYS QG 40 no 65.0 100.0 0.161 0.161 0.000 18 9 no 0.023 0 0
1 53 MET QB 50 no 100.0 100.0 1.074 1.074 0.000 16 10 no 0.051 0 0
1 53 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 21 9 no 0.028 0 0
1 54 ASP QB 54 no 100.0 100.0 0.439 0.439 0.000 15 4 no 0.000 0 0
1 55 ASN QB 26 no 100.0 100.0 0.616 0.616 0.000 25 15 no 0.006 0 0
1 55 ASN QD 57 no 100.0 99.8 0.087 0.088 0.000 15 10 no 0.042 0 0
1 56 LEU QB 16 no 100.0 100.0 0.796 0.796 0.000 29 19 no 0.000 0 0
1 56 LEU QD 8 no 100.0 100.0 8.953 8.953 0.000 43 21 no 0.050 0 0
1 57 PRO QB 18 no 100.0 99.9 1.115 1.115 0.001 28 12 no 0.075 0 0
1 57 PRO QD 4 no 70.0 97.9 0.014 0.014 0.000 48 27 no 0.031 0 0
1 58 ILE QG 53 no 85.0 100.0 0.006 0.006 0.000 15 3 no 0.003 0 0
1 59 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 60 VAL QG 5 no 100.0 100.0 6.251 6.253 0.001 47 27 no 0.075 0 0
1 61 LYS QG 27 no 100.0 97.8 0.242 0.248 0.005 23 8 no 0.131 0 0
1 62 ASP QB 21 no 100.0 100.0 1.099 1.099 0.000 25 7 no 0.005 0 0
1 63 LYS QB 41 no 100.0 100.0 1.357 1.358 0.001 18 10 no 0.075 0 0
1 63 LYS QD 71 no 30.0 99.8 0.174 0.174 0.000 10 5 no 0.066 0 0
1 63 LYS QG 32 no 100.0 95.3 0.127 0.133 0.006 21 12 no 0.131 0 0
1 64 LEU QB 23 no 100.0 100.0 0.961 0.961 0.000 25 8 no 0.022 0 0
1 64 LEU QD 12 no 100.0 99.9 3.195 3.199 0.004 35 19 no 0.110 0 0
1 66 ARG QB 82 no 100.0 100.0 0.284 0.284 0.000 5 0 no 0.000 0 0
1 66 ARG QD 83 no 15.0 99.9 0.017 0.017 0.000 5 1 no 0.019 0 0
1 66 ARG QG 60 no 100.0 100.0 0.220 0.220 0.000 13 1 no 0.009 0 0
1 67 PHE QB 39 no 100.0 100.0 0.291 0.291 0.000 18 2 no 0.004 0 0
1 68 PHE QB 22 no 100.0 100.0 0.115 0.115 0.000 25 8 no 0.015 0 0
1 69 LEU QB 28 no 95.0 99.9 0.142 0.142 0.000 23 10 no 0.044 0 0
1 69 LEU QD 76 no 95.0 100.0 2.530 2.530 0.000 9 6 no 0.025 0 0
1 70 LEU QB 37 no 5.0 99.3 0.000 0.000 0.000 20 12 no 0.005 0 0
1 70 LEU QD 64 no 85.0 99.9 1.189 1.190 0.001 12 4 no 0.063 0 0
1 71 GLU QG 79 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.006 0 0
1 72 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 73 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 74 HIS QB 87 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 75 HIS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 HIS QB 89 no 5.0 99.9 0.012 0.012 0.000 2 1 no 0.012 0 0
stop_
save_
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