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 |
|
|
450852 |
2rn9   |
11019 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rn9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.789
_Stereo_assign_list.Total_e_high_states 59.692
_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 6 PRO QB 58 no 100.0 99.9 0.710 0.710 0.000 2 0 no 0.049 0 0
1 8 LEU QB 25 no 100.0 99.7 1.573 1.577 0.004 10 3 no 0.160 0 0
1 8 LEU QD 55 no 90.0 99.9 0.079 0.079 0.000 4 2 no 0.029 0 0
1 9 VAL QG 59 no 60.0 99.8 1.116 1.118 0.002 2 1 no 0.121 0 0
1 10 ASP QB 53 no 85.0 100.0 0.291 0.291 0.000 4 0 no 0.038 0 0
1 12 ASN QB 57 no 100.0 65.4 0.009 0.014 0.005 3 3 no 0.106 0 0
1 12 ASN QD 54 no 100.0 99.4 0.007 0.007 0.000 4 2 no 0.122 0 0
1 13 PRO QB 62 no 50.0 98.2 0.023 0.023 0.000 1 0 no 0.063 0 0
1 13 PRO QD 31 no 100.0 97.2 0.227 0.234 0.007 9 5 no 0.106 0 0
1 16 PRO QB 61 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.066 0 0
1 16 PRO QD 60 no 10.0 98.4 0.014 0.014 0.000 1 0 no 0.058 0 0
1 17 GLU QB 46 no 90.0 83.1 0.145 0.175 0.030 6 1 no 0.216 0 0
1 17 GLU QG 47 no 95.0 99.4 1.112 1.119 0.007 6 2 no 0.216 0 0
1 18 SER QB 30 no 75.0 95.5 0.466 0.488 0.022 9 3 no 0.184 0 0
1 19 GLN QB 35 no 85.0 99.4 0.833 0.837 0.005 8 2 no 0.098 0 0
1 30 CYS QB 19 no 100.0 98.9 0.023 0.023 0.000 13 3 no 0.156 0 0
1 31 PRO QB 56 no 100.0 99.8 1.506 1.508 0.003 3 0 no 0.134 0 0
1 31 PRO QD 17 no 100.0 97.9 0.822 0.840 0.018 13 1 no 0.156 0 0
1 32 GLU QB 45 no 80.0 24.6 0.003 0.013 0.010 6 0 no 0.156 0 0
1 32 GLU QG 52 no 100.0 98.6 0.142 0.144 0.002 4 0 no 0.103 0 0
1 34 LYS QB 41 no 95.0 98.5 0.586 0.595 0.009 7 0 no 0.238 0 0
1 34 LYS QD 40 no 90.0 98.0 0.197 0.201 0.004 7 0 no 0.186 0 0
1 34 LYS QG 28 no 90.0 92.8 0.270 0.292 0.021 9 0 no 0.256 0 0
1 35 LYS QB 39 no 95.0 56.6 0.024 0.042 0.018 7 0 no 0.206 0 0
1 35 LYS QG 38 no 70.0 78.6 0.063 0.080 0.017 7 0 no 0.221 0 0
1 37 ARG QB 21 no 100.0 93.5 0.022 0.024 0.002 12 2 no 0.238 0 0
1 37 ARG QD 7 no 100.0 95.2 2.479 2.604 0.125 20 6 no 0.359 0 0
1 37 ARG QG 18 no 100.0 87.9 0.257 0.293 0.035 13 2 no 0.260 0 0
1 40 CYS QB 4 no 100.0 99.6 2.152 2.159 0.008 22 4 no 0.121 0 0
1 41 ILE QG 5 no 85.0 83.5 0.203 0.244 0.040 22 8 no 0.232 0 0
1 42 ILE QG 27 no 100.0 99.7 4.011 4.022 0.011 9 0 no 0.167 0 0
1 43 GLU QB 37 no 40.0 80.0 0.023 0.029 0.006 7 0 no 0.110 0 0
1 43 GLU QG 33 no 100.0 98.8 1.464 1.482 0.018 8 0 no 0.158 0 0
1 44 LYS QB 14 no 100.0 100.0 1.878 1.878 0.000 15 5 no 0.051 0 0
1 44 LYS QG 50 no 50.0 99.8 0.462 0.463 0.001 5 0 no 0.056 0 0
1 45 GLY QA 9 no 100.0 100.0 1.312 1.312 0.000 19 2 no 0.044 0 0
1 46 GLU QB 29 no 100.0 99.6 0.462 0.464 0.002 9 2 no 0.125 0 0
1 47 GLU QB 51 no 100.0 94.7 0.003 0.003 0.000 5 1 no 0.076 0 0
1 47 GLU QG 22 no 100.0 99.9 1.780 1.781 0.001 11 2 no 0.066 0 0
1 48 HIS QB 12 no 50.0 88.2 0.048 0.054 0.006 16 6 no 0.097 0 0
1 49 CYS QB 2 no 100.0 83.3 0.049 0.059 0.010 27 11 no 0.223 0 0
1 50 GLY QA 6 no 65.0 21.0 0.007 0.034 0.027 20 4 no 0.184 0 0
1 52 LEU QB 10 no 100.0 95.8 1.210 1.262 0.053 17 7 no 0.223 0 0
1 52 LEU QD 34 no 100.0 99.7 5.281 5.299 0.018 8 2 no 0.139 0 0
1 53 ILE QG 11 no 100.0 90.1 0.447 0.497 0.049 17 11 no 0.198 0 0
1 54 GLU QG 32 no 85.0 99.3 0.168 0.169 0.001 8 0 no 0.093 0 0
1 56 HIS QB 3 no 100.0 98.4 4.402 4.474 0.072 26 5 no 0.254 0 0
1 57 LYS QB 20 no 100.0 100.0 0.058 0.058 0.000 12 1 no 0.308 0 0
1 57 LYS QE 44 no 15.0 99.6 0.256 0.257 0.001 7 3 no 0.067 0 0
1 57 LYS QG 23 no 100.0 97.4 0.584 0.599 0.015 10 2 no 0.172 0 0
1 58 GLU QB 49 no 80.0 99.6 1.276 1.281 0.005 5 0 no 0.265 0 0
1 58 GLU QG 36 no 50.0 0.2 0.000 0.032 0.032 7 0 no 0.298 0 0
1 59 CYS QB 13 no 100.0 96.8 0.852 0.881 0.029 15 3 no 0.254 0 0
1 60 MET QB 26 no 100.0 100.0 1.196 1.197 0.000 10 4 no 0.062 0 0
1 61 ARG QD 42 no 90.0 99.9 0.651 0.652 0.001 7 1 no 0.064 0 0
1 61 ARG QG 48 no 100.0 99.5 0.584 0.586 0.003 5 0 no 0.096 0 0
1 63 LEU QB 15 no 70.0 69.1 0.004 0.006 0.002 14 6 no 0.122 0 0
1 63 LEU QD 1 no 100.0 99.9 5.756 5.761 0.004 28 3 no 0.073 0 0
1 64 GLY QA 24 no 100.0 99.7 2.060 2.065 0.006 10 3 no 0.122 0 0
1 65 PHE QB 8 no 100.0 99.8 3.293 3.301 0.008 20 9 no 0.084 0 0
1 66 LYS QG 43 no 35.0 98.6 0.753 0.764 0.011 7 2 no 0.176 0 0
1 67 ILE QG 16 no 100.0 99.9 3.216 3.219 0.003 14 7 no 0.084 0 0
stop_
save_
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