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 |
|
|
379990 |
1i8g   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1i8g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 15.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 33.587
_Stereo_assign_list.Total_e_high_states 105.275
_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 7 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
2 2 LEU QB 39 no 100.0 97.9 5.246 5.358 0.112 5 1 no 0.337 0 0
2 2 LEU QD 7 no 100.0 76.1 3.125 4.108 0.983 13 7 yes 2.377 3 6
2 3 PRO QB 3 no 100.0 66.1 0.018 0.026 0.009 17 12 no 0.127 0 0
2 3 PRO QD 2 no 50.0 71.2 0.033 0.047 0.013 19 13 no 0.126 0 0
2 3 PRO QG 20 no 70.0 39.0 0.002 0.005 0.003 9 5 no 0.104 0 0
2 4 PRO QB 55 no 100.0 100.0 0.418 0.418 0.000 3 1 no 0.000 0 0
2 4 PRO QD 51 no 100.0 100.0 0.012 0.012 0.000 4 2 no 0.124 0 0
2 4 PRO QG 61 no 100.0 100.0 0.386 0.386 0.000 2 0 no 0.004 0 0
2 5 GLY QA 9 no 100.0 99.6 2.411 2.421 0.010 12 5 no 0.105 0 0
2 6 TRP QB 17 no 100.0 100.0 0.023 0.023 0.000 9 0 no 0.162 0 0
2 7 GLU QB 30 no 100.0 63.3 0.047 0.075 0.028 7 1 no 0.319 0 0
2 7 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 LYS QB 35 no 40.0 6.7 0.151 2.257 2.107 6 2 no 0.127 0 0
2 8 LYS QD 59 no 100.0 98.9 1.020 1.031 0.012 2 0 no 0.113 0 0
2 8 LYS QE 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
2 9 ARG QB 23 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.112 0 0
2 9 ARG QD 29 no 40.0 95.9 0.330 0.344 0.014 7 0 no 0.117 0 0
2 9 ARG QG 11 no 40.0 92.0 1.789 1.945 0.156 11 3 yes 1.182 1 1
2 10 MET QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.108 0 0
2 10 MET QG 49 no 60.0 98.4 0.095 0.097 0.002 4 0 no 0.071 0 0
2 11 SER QB 38 no 90.0 99.1 1.056 1.066 0.010 5 0 no 0.108 0 0
2 12 ARG QB 57 no 40.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
2 12 ARG QD 48 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.109 0 0
2 12 ARG QG 64 no 10.0 62.9 0.007 0.011 0.004 1 0 no 0.139 0 0
2 14 SER QB 47 no 20.0 16.4 0.000 0.003 0.002 4 0 no 0.104 0 0
2 15 GLY QA 46 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.088 0 0
2 16 ARG QB 37 no 90.0 99.5 1.197 1.203 0.006 5 0 no 0.107 0 0
2 16 ARG QD 28 no 80.0 6.9 0.001 0.017 0.015 7 0 no 0.120 0 0
2 16 ARG QG 22 no 100.0 97.6 0.325 0.333 0.008 8 0 no 0.110 0 0
2 17 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 18 TYR QB 33 no 30.0 97.6 0.129 0.132 0.003 6 1 no 0.101 0 0
2 18 TYR QD 66 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 19 TYR QB 10 no 80.0 94.4 2.000 2.118 0.118 11 0 no 0.344 0 0
2 19 TYR QD 19 no 70.0 60.4 7.933 13.139 5.206 9 5 yes 3.086 11 14
2 19 TYR QE 52 no 70.0 41.5 2.196 5.286 3.091 4 3 yes 2.929 5 5
2 20 PHE QB 8 no 100.0 99.5 2.758 2.770 0.013 12 4 no 0.118 0 0
2 20 PHE QD 32 no 80.0 68.2 10.798 15.828 5.029 7 3 yes 2.524 11 13
2 20 PHE QE 41 no 80.0 63.9 13.624 21.312 7.688 5 2 yes 2.819 9 10
2 21 ASN QB 1 no 100.0 88.2 0.225 0.255 0.030 20 4 no 0.213 0 0
2 21 ASN QD 15 no 100.0 98.9 1.560 1.577 0.017 10 7 no 0.119 0 0
2 22 HIS QB 27 no 90.0 1.4 0.097 7.197 7.100 8 4 yes 3.965 6 6
2 23 ILE QG 31 no 100.0 98.7 0.804 0.815 0.011 7 2 no 0.116 0 0
2 25 ASN QB 26 no 10.0 88.2 0.014 0.016 0.002 8 4 no 0.136 0 0
2 25 ASN QD 53 no 80.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
2 27 SER QB 18 yes 90.0 67.1 0.850 1.267 0.417 9 2 yes 1.562 2 2
2 28 GLN QB 34 no 100.0 98.4 1.016 1.033 0.016 6 2 no 0.137 0 0
2 28 GLN QE 4 no 100.0 92.6 0.739 0.798 0.059 16 12 no 0.137 0 0
2 28 GLN QG 12 no 90.0 97.1 0.499 0.514 0.015 11 4 no 0.124 0 0
2 29 TRP QB 16 no 30.0 54.2 0.023 0.043 0.020 9 0 no 0.149 0 0
2 30 GLU QB 25 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.120 0 0
2 30 GLU QG 40 no 50.0 96.8 0.524 0.541 0.017 5 2 no 0.138 0 0
2 31 ARG QB 14 no 90.0 45.4 0.696 1.532 0.836 10 3 yes 2.040 2 2
2 31 ARG QD 36 no 100.0 98.6 0.703 0.713 0.010 5 0 no 0.134 0 0
2 31 ARG QG 24 no 100.0 99.2 2.950 2.975 0.025 8 3 no 0.130 0 0
2 32 PRO QB 5 no 70.0 75.8 0.090 0.119 0.029 14 11 no 0.135 0 0
2 32 PRO QD 13 no 100.0 98.8 0.644 0.652 0.008 11 6 no 0.158 0 0
2 32 PRO QG 6 no 100.0 90.2 2.545 2.821 0.276 13 5 yes 0.534 0 10
2 33 SER QB 45 no 60.0 96.5 0.262 0.272 0.010 4 0 no 0.116 0 0
2 34 GLY QA 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
2 35 ASN QB 54 no 50.0 98.8 0.277 0.281 0.004 3 1 no 0.119 0 0
2 35 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 36 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
2 37 SER QB 43 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.130 0 0
2 38 SER QB 63 no 50.0 96.6 0.031 0.033 0.001 1 0 no 0.105 0 0
2 39 GLY QA 42 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.115 0 0
stop_
save_
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