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 |
|
|
615370 |
5gwg   |
36019 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5gwg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.589
_Stereo_assign_list.Total_e_high_states 93.747
_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 VAL QG 42 no 100.0 92.2 3.418 3.706 0.288 4 1 no 0.904 0 9
1 5 ARG QB 38 no 95.0 74.5 0.312 0.418 0.107 4 0 no 0.705 0 3
1 7 LEU QB 24 no 100.0 99.6 6.078 6.103 0.024 9 3 no 0.284 0 0
1 7 LEU QD 2 no 100.0 99.9 3.516 3.518 0.002 27 3 no 0.163 0 0
1 8 GLN QB 22 no 100.0 96.1 0.338 0.352 0.014 9 2 no 0.197 0 0
1 8 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 CYS QB 31 no 100.0 92.1 2.211 2.401 0.190 6 0 no 0.540 0 1
1 11 CYS QB 30 no 100.0 99.5 4.661 4.686 0.025 7 0 no 0.567 0 1
1 12 ARG QB 18 no 100.0 94.8 0.771 0.813 0.042 9 1 no 0.435 0 0
1 12 ARG QG 17 no 100.0 92.3 0.591 0.640 0.049 9 1 no 0.384 0 0
1 13 ARG QB 12 no 100.0 51.2 0.316 0.618 0.301 10 3 no 0.539 0 4
1 13 ARG QD 21 no 90.0 92.8 1.133 1.220 0.088 9 2 no 0.395 0 0
1 13 ARG QG 8 no 100.0 96.2 0.431 0.448 0.017 12 3 no 0.298 0 0
1 14 VAL QG 6 no 100.0 99.6 4.425 4.445 0.020 12 2 no 0.207 0 0
1 15 CYS QB 62 no 100.0 0.0 0.000 0.021 0.021 2 2 no 0.236 0 0
1 16 ARG QB 26 no 100.0 91.3 7.482 8.197 0.716 9 4 yes 1.015 1 20
1 16 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 14 no 100.0 76.3 0.482 0.632 0.150 9 0 no 0.436 0 0
1 17 ASN QD 64 no 70.0 98.1 0.172 0.176 0.003 1 0 no 0.233 0 0
1 19 CYS QB 41 no 100.0 98.1 0.495 0.505 0.010 4 1 no 0.395 0 0
1 21 CYS QB 11 no 100.0 96.4 1.483 1.539 0.055 10 3 no 0.259 0 0
1 22 ILE QG 4 no 100.0 99.8 3.421 3.428 0.007 14 1 no 0.160 0 0
1 23 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QD 37 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.417 0 0
1 23 ARG QG 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 24 LEU QB 33 no 100.0 98.6 1.774 1.800 0.026 5 0 no 0.422 0 0
1 24 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 26 ARG QG 55 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 27 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 29 TYR QD 29 no 15.0 77.4 0.182 0.235 0.053 7 0 no 0.797 0 1
2 3 VAL QG 40 no 100.0 94.4 3.348 3.545 0.197 4 1 no 0.619 0 6
2 5 ARG QB 36 no 90.0 76.3 0.248 0.325 0.077 4 0 no 0.656 0 1
2 7 LEU QB 23 no 100.0 99.5 6.445 6.474 0.030 9 3 no 0.290 0 0
2 7 LEU QD 1 no 100.0 100.0 3.975 3.976 0.000 27 3 no 0.052 0 0
2 8 GLN QB 20 no 100.0 97.5 0.431 0.442 0.011 9 2 no 0.172 0 0
2 8 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 CYS QB 28 no 100.0 93.1 5.603 6.019 0.417 7 0 no 0.632 0 13
2 11 CYS QB 35 no 100.0 98.1 1.900 1.937 0.038 4 0 no 0.457 0 0
2 12 ARG QB 16 no 100.0 97.0 0.713 0.735 0.022 9 1 no 0.337 0 0
2 12 ARG QG 15 no 100.0 93.4 0.621 0.665 0.044 9 1 no 0.344 0 0
2 13 ARG QB 10 no 100.0 55.8 0.337 0.603 0.267 10 3 no 0.534 0 2
2 13 ARG QD 19 no 85.0 91.7 1.197 1.305 0.108 9 2 no 0.414 0 0
2 13 ARG QG 7 no 95.0 94.7 0.537 0.567 0.030 12 3 no 0.464 0 0
2 14 VAL QG 5 no 100.0 99.6 5.306 5.325 0.019 12 2 no 0.230 0 0
2 15 CYS QB 61 no 0.0 0.0 0.000 0.031 0.031 2 2 no 0.228 0 0
2 16 ARG QB 25 no 100.0 91.8 7.193 7.833 0.639 9 4 yes 0.984 0 17
2 16 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 ASN QB 13 no 100.0 80.6 0.543 0.674 0.131 9 0 no 0.407 0 0
2 17 ASN QD 63 no 75.0 95.4 0.263 0.276 0.013 1 0 no 0.269 0 0
2 19 CYS QB 39 no 90.0 67.9 0.323 0.475 0.153 4 1 yes 1.200 2 2
2 21 CYS QB 9 no 100.0 96.7 1.466 1.516 0.050 10 3 no 0.273 0 0
2 22 ILE QG 3 no 100.0 99.6 3.347 3.359 0.012 14 1 no 0.149 0 0
2 23 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 ARG QD 34 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.431 0 0
2 23 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 LEU QB 32 no 100.0 97.5 1.495 1.534 0.039 5 0 no 0.431 0 0
2 24 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 26 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
2 26 ARG QG 47 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.268 0 0
2 27 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
2 29 TYR QD 27 no 30.0 94.7 0.179 0.189 0.010 7 0 no 0.352 0 0
stop_
save_
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