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 |
|
|
392905 |
1q7j   |
5948 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q7j
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.573
_Stereo_assign_list.Total_e_high_states 20.798
_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 3 GLU QB 51 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.137 0 0
1 4 CYS QB 18 no 50.0 90.2 0.617 0.684 0.067 13 3 no 0.411 0 0
1 6 CYS QB 26 no 35.0 84.5 0.015 0.018 0.003 10 3 no 0.122 0 0
1 7 SER QB 56 no 0.0 0.0 0.000 0.001 0.001 3 0 no 0.071 0 0
1 8 SER QB 32 no 55.0 98.5 0.336 0.342 0.005 9 4 no 0.201 0 0
1 9 PRO QB 55 no 75.0 100.0 0.449 0.449 0.000 3 0 no 0.015 0 0
1 10 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QB 41 no 5.0 99.1 0.030 0.030 0.000 6 2 no 0.035 0 0
1 11 ASN QD 4 no 70.0 99.8 0.244 0.245 0.000 22 17 no 0.053 0 0
1 12 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 9 no 95.0 96.9 0.602 0.621 0.019 17 10 no 0.330 0 0
1 14 CYS QB 44 no 30.0 100.0 0.043 0.043 0.000 5 0 no 0.000 0 0
1 15 ASP QB 7 no 90.0 89.6 0.291 0.324 0.034 18 0 no 0.252 0 0
1 19 CYS QB 17 no 20.0 23.4 0.011 0.049 0.038 13 3 no 0.316 0 0
1 20 LYS QB 30 no 100.0 99.7 1.108 1.111 0.003 9 0 no 0.107 0 0
1 21 LEU QD 1 no 100.0 97.9 0.715 0.731 0.015 38 13 no 0.549 0 1
1 22 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.021 0 0
1 23 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 57 no 35.0 100.0 0.223 0.223 0.000 3 2 no 0.021 0 0
1 24 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 26 GLN QB 13 no 30.0 84.6 0.058 0.068 0.011 15 2 no 0.201 0 0
1 26 GLN QE 53 no 10.0 97.3 0.002 0.002 0.000 3 0 no 0.036 0 0
1 26 GLN QG 31 no 90.0 99.8 0.560 0.561 0.001 9 1 no 0.071 0 0
1 27 CYS QB 2 no 100.0 99.6 1.488 1.495 0.007 23 8 no 0.198 0 0
1 28 GLY QA 3 no 60.0 95.2 0.344 0.362 0.017 23 12 no 0.549 0 1
1 29 GLU QB 15 no 90.0 99.8 2.501 2.506 0.005 14 7 no 0.132 0 0
1 29 GLU QG 45 no 5.0 99.9 0.018 0.018 0.000 5 4 no 0.019 0 0
1 30 GLY QA 24 no 100.0 99.2 0.428 0.431 0.003 11 2 no 0.097 0 0
1 31 LEU QB 14 no 100.0 12.0 0.003 0.023 0.020 15 4 no 0.196 0 0
1 32 CYS QB 40 no 30.0 100.0 0.122 0.122 0.000 6 2 no 0.011 0 0
1 33 CYS QB 10 no 90.0 99.2 0.289 0.291 0.002 16 2 no 0.101 0 0
1 34 GLU QB 29 no 55.0 81.8 0.099 0.121 0.022 9 0 no 0.183 0 0
1 35 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 36 CYS QB 12 no 90.0 97.7 1.138 1.165 0.027 16 4 no 0.330 0 0
1 37 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 37 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 38 PHE QB 28 no 100.0 99.6 1.609 1.616 0.007 9 0 no 0.292 0 0
1 39 SER QB 19 no 90.0 96.7 0.629 0.651 0.022 13 4 no 0.454 0 0
1 40 ARG QB 61 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.204 0 0
1 42 GLY QA 22 no 100.0 99.7 1.443 1.447 0.004 12 4 no 0.117 0 0
1 43 LYS QG 20 no 15.0 36.8 0.002 0.005 0.003 13 6 no 0.103 0 0
1 45 CYS QB 11 no 90.0 0.7 0.000 0.015 0.014 16 4 no 0.354 0 0
1 46 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 59 no 10.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 49 LYS QB 35 no 95.0 96.8 1.616 1.669 0.053 8 0 no 0.286 0 0
1 50 GLY QA 16 no 85.0 92.7 0.205 0.221 0.016 13 0 no 0.177 0 0
1 51 ASP QB 34 no 100.0 93.6 0.344 0.367 0.024 8 0 no 0.207 0 0
1 52 TRP QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 53 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 54 ASP QB 6 no 55.0 98.3 0.740 0.753 0.013 19 0 no 0.199 0 0
1 55 ASP QB 27 no 100.0 0.0 0.000 0.023 0.023 9 0 no 0.207 0 0
1 56 ARG QB 37 no 65.0 61.4 0.017 0.027 0.010 7 2 no 0.207 0 0
1 56 ARG QD 36 no 55.0 99.9 0.187 0.188 0.000 7 2 no 0.041 0 0
1 57 CYS QB 8 no 90.0 99.0 0.705 0.712 0.007 18 4 no 0.202 0 0
1 59 GLY QA 49 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 60 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 33 no 90.0 94.0 0.042 0.044 0.003 8 0 no 0.166 0 0
1 63 ASP QB 23 no 100.0 92.6 0.469 0.506 0.038 11 1 no 0.208 0 0
1 64 CYS QB 5 no 35.0 97.9 0.140 0.143 0.003 20 7 no 0.093 0 0
1 65 PRO QB 48 yes 100.0 100.0 0.116 0.116 0.000 4 0 no 0.025 0 0
1 65 PRO QD 21 no 20.0 67.9 0.007 0.010 0.003 13 7 no 0.135 0 0
1 65 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 66 ARG QB 46 no 35.0 99.9 0.210 0.210 0.000 4 0 no 0.053 0 0
1 67 TYR QB 52 no 100.0 0.0 0.000 0.010 0.010 3 0 no 0.198 0 0
1 68 HIS QB 38 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
stop_
save_
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