NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382180 |
1je9   |
5052 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1je9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 0.242
_Stereo_assign_list.Total_e_high_states 14.125
_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 1 LEU QD 3 no 94.4 99.9 0.467 0.467 0.000 18 4 no 0.035 0 0
1 2 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.023 0 0
1 3 CYS QB 31 no 16.7 81.7 0.025 0.030 0.005 9 3 no 0.090 0 0
1 4 HIS QB 27 no 100.0 100.0 0.098 0.098 0.000 9 0 no 0.000 0 0
1 5 ASN QB 36 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.014 0 0
1 5 ASN QD 64 no 55.6 100.0 0.140 0.140 0.000 3 3 no 0.014 0 0
1 6 GLN QE 48 no 16.7 100.0 0.075 0.075 0.000 6 1 no 0.023 0 0
1 7 GLN QB 47 no 100.0 28.7 0.001 0.004 0.003 6 0 no 0.089 0 0
1 7 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 SER QB 59 no 22.2 99.8 0.125 0.125 0.000 4 0 no 0.057 0 0
1 10 GLN QB 25 no 72.2 77.4 0.027 0.035 0.008 10 4 no 0.227 0 0
1 10 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 GLN QG 16 no 22.2 55.8 0.006 0.011 0.005 12 6 no 0.227 0 0
1 12 PRO QB 58 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 12 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 12 PRO QG 43 no 100.0 99.7 1.922 1.927 0.005 7 5 no 0.090 0 0
1 15 LYS QB 46 no 94.4 100.0 0.181 0.181 0.000 6 0 no 0.034 0 0
1 17 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 18 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 19 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QB 35 no 83.3 99.9 0.199 0.199 0.000 8 0 no 0.046 0 0
1 22 ASN QB 15 no 77.8 99.0 0.077 0.077 0.001 12 4 no 0.063 0 0
1 22 ASN QD 9 no 94.4 99.7 0.254 0.255 0.001 14 8 no 0.070 0 0
1 23 CYS QB 40 no 100.0 100.0 0.006 0.006 0.000 7 0 no 0.142 0 0
1 24 TYR QB 18 no 100.0 99.7 0.693 0.695 0.002 11 0 no 0.082 0 0
1 25 LYS QB 30 no 100.0 99.8 2.172 2.177 0.004 9 1 no 0.160 0 0
1 26 LYS QB 26 no 33.3 36.5 0.005 0.013 0.008 9 0 no 0.115 0 0
1 27 TRP QB 2 no 100.0 97.4 1.519 1.560 0.041 20 0 no 0.175 0 0
1 28 TRP QB 4 no 100.0 93.7 0.477 0.509 0.032 16 4 no 0.183 0 0
1 29 SER QB 63 no 61.1 100.0 0.061 0.061 0.000 3 0 no 0.000 0 0
1 30 ASP QB 20 no 72.2 99.0 0.054 0.055 0.001 10 0 no 0.045 0 0
1 32 ARG QB 14 no 100.0 72.1 0.003 0.005 0.001 12 3 no 0.225 0 0
1 32 ARG QG 19 no 83.3 100.0 0.365 0.365 0.000 11 3 no 0.022 0 0
1 33 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ILE QG 12 no 100.0 1.7 0.000 0.001 0.001 12 0 no 0.098 0 0
1 37 GLU QB 13 no 100.0 99.8 0.409 0.410 0.001 12 1 no 0.046 0 0
1 37 GLU QG 29 no 100.0 98.8 0.044 0.044 0.001 9 1 no 0.043 0 0
1 38 ARG QB 62 no 88.9 100.0 0.088 0.088 0.000 3 0 no 0.015 0 0
1 38 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.082 0 0
1 41 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 CYS QB 38 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 43 PRO QB 42 no 11.1 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 43 PRO QD 23 no 100.0 100.0 0.079 0.079 0.000 10 4 no 0.000 0 0
1 43 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 9 8 no 0.000 0 0
1 44 LYS QG 45 no 16.7 98.1 0.022 0.023 0.000 6 0 no 0.067 0 0
1 46 LYS QB 67 no 22.2 96.3 0.011 0.012 0.000 2 0 no 0.062 0 0
1 46 LYS QG 66 no 94.4 99.6 0.166 0.166 0.001 2 0 no 0.056 0 0
1 47 PRO QB 50 no 100.0 93.6 0.499 0.533 0.034 6 4 no 0.142 0 0
1 47 PRO QD 33 no 100.0 96.8 0.632 0.653 0.021 9 6 no 0.141 0 0
1 47 PRO QG 60 no 100.0 100.0 0.014 0.014 0.000 4 4 no 0.142 0 0
1 48 GLY QA 65 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.053 0 0
1 49 VAL QG 1 no 50.0 99.8 0.266 0.267 0.000 21 4 no 0.053 0 0
1 50 ASN QB 10 no 100.0 98.9 0.118 0.119 0.001 13 4 no 0.078 0 0
1 50 ASN QD 32 no 100.0 100.0 0.273 0.273 0.000 9 4 no 0.003 0 0
1 51 LEU QD 17 no 94.4 95.4 0.070 0.073 0.003 11 0 no 0.094 0 0
1 52 ASN QD 28 yes 94.4 99.8 0.386 0.387 0.001 9 1 no 0.081 0 0
1 53 CYS QB 39 no 22.2 6.4 0.001 0.011 0.010 7 0 no 0.111 0 0
1 54 CYS QB 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0
1 55 ARG QB 7 no 100.0 0.3 0.000 0.038 0.038 14 2 no 0.149 0 0
1 55 ARG QG 5 no 100.0 99.7 0.668 0.670 0.002 15 2 no 0.068 0 0
1 57 ASP QB 22 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.062 0 0
1 58 ARG QB 8 no 100.0 100.0 0.096 0.096 0.000 14 4 no 0.000 0 0
1 58 ARG QD 52 no 83.3 100.0 0.330 0.330 0.000 5 0 no 0.001 0 0
1 58 ARG QG 6 no 100.0 100.0 0.122 0.122 0.000 15 4 no 0.016 0 0
1 59 CYS QB 51 no 100.0 0.2 0.000 0.004 0.004 5 0 no 0.068 0 0
1 60 ASN QB 37 no 100.0 100.0 0.030 0.030 0.000 8 4 no 0.000 0 0
1 60 ASN QD 11 no 100.0 100.0 0.323 0.323 0.000 13 7 no 0.000 0 0
1 61 ASN QB 21 no 77.8 3.6 0.000 0.004 0.004 10 4 no 0.074 0 0
1 61 ASN QD 49 no 100.0 100.0 0.284 0.284 0.000 6 4 no 0.024 0 0
stop_
save_
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