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 |
|
|
636680 |
6fw4   |
25689 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fw4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.133
_Stereo_assign_list.Total_e_high_states 372.110
_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 4 GLN QE 18 no 100.0 99.9 5.412 5.417 0.005 14 2 no 0.084 0 0
1 4 GLN QG 30 no 100.0 99.8 2.759 2.765 0.005 12 2 no 0.083 0 0
1 5 GLN QE 65 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.127 0 0
1 6 PHE QB 38 no 100.0 99.9 7.639 7.643 0.004 9 0 no 0.140 0 0
1 7 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 VAL QG 63 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.143 0 0
1 12 GLY QA 70 no 100.0 100.0 0.847 0.848 0.000 5 0 no 0.063 0 0
1 14 TYR QB 66 no 100.0 100.0 0.524 0.524 0.000 6 1 no 0.033 0 0
1 14 TYR QE 8 no 100.0 99.8 91.209 91.419 0.210 23 7 yes 1.055 1 4
1 15 GLY QA 37 no 100.0 99.6 4.430 4.448 0.018 9 0 no 0.282 0 0
1 17 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 18 TYR QB 45 no 100.0 99.8 1.660 1.664 0.004 8 0 no 0.086 0 0
1 20 GLN QE 62 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.120 0 0
1 21 LEU QB 61 no 100.0 96.0 0.430 0.448 0.018 6 0 no 0.205 0 0
1 23 ARG QB 44 no 100.0 97.8 1.145 1.171 0.026 8 0 no 0.199 0 0
1 24 GLN QE 54 no 100.0 97.0 0.550 0.567 0.017 7 0 no 0.218 0 0
1 25 ASN QB 31 no 100.0 100.0 4.139 4.140 0.001 12 4 no 0.053 0 0
1 25 ASN QD 5 no 100.0 99.4 8.243 8.292 0.049 30 7 no 0.234 0 0
1 26 LEU QB 40 no 100.0 91.1 0.620 0.681 0.061 9 3 no 0.272 0 0
1 26 LEU QD 6 no 100.0 98.8 4.960 5.021 0.061 28 3 no 0.309 0 0
1 27 LEU QB 32 no 100.0 99.8 1.799 1.803 0.004 11 2 no 0.243 0 0
1 27 LEU QD 67 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.035 0 0
1 28 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 32 PHE QB 69 no 100.0 100.0 0.442 0.442 0.000 5 0 no 0.000 0 0
1 33 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QG 59 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.150 0 0
1 36 GLN QB 41 no 100.0 99.9 0.539 0.539 0.001 9 4 no 0.055 0 0
1 36 GLN QE 13 no 100.0 99.0 3.950 3.990 0.040 19 8 no 0.197 0 0
1 36 GLN QG 22 no 100.0 97.8 2.385 2.439 0.054 13 2 no 0.284 0 0
1 38 ARG QB 49 no 100.0 99.7 1.688 1.693 0.005 8 2 no 0.118 0 0
1 38 ARG QG 24 no 100.0 99.7 1.300 1.304 0.004 13 5 no 0.078 0 0
1 39 VAL QG 3 no 100.0 99.8 46.675 46.781 0.106 33 3 no 0.595 0 1
1 40 ASN QB 14 no 100.0 99.9 6.546 6.554 0.007 17 1 no 0.087 0 0
1 40 ASN QD 10 no 100.0 99.7 5.726 5.745 0.019 21 2 no 0.157 0 0
1 41 LEU QB 26 no 100.0 99.9 1.717 1.718 0.002 12 0 no 0.146 0 0
1 43 LEU QB 19 no 100.0 99.4 1.483 1.493 0.010 14 4 no 0.127 0 0
1 43 LEU QD 1 no 100.0 100.0 18.046 18.055 0.009 40 4 no 0.104 0 0
1 51 LEU QD 21 no 100.0 100.0 14.460 14.466 0.006 13 0 no 0.098 0 0
1 52 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 53 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 54 SER QB 25 no 100.0 100.0 1.514 1.514 0.000 12 0 no 0.021 0 0
1 55 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 57 VAL QG 29 no 100.0 99.9 8.969 8.974 0.005 12 1 no 0.085 0 0
1 59 ASP QB 48 no 100.0 99.9 2.277 2.280 0.002 8 2 no 0.130 0 0
1 60 GLY QA 28 no 100.0 100.0 0.749 0.749 0.000 12 1 no 0.028 0 0
1 61 ASP QB 68 no 100.0 98.2 0.508 0.517 0.009 5 0 no 0.123 0 0
1 70 ARG QB 33 no 100.0 99.9 2.948 2.951 0.003 10 0 no 0.112 0 0
1 72 VAL QG 4 no 100.0 99.8 20.730 20.776 0.046 31 3 no 0.188 0 0
1 74 GLN QE 12 no 100.0 100.0 3.112 3.113 0.001 20 8 no 0.034 0 0
1 74 GLN QG 16 no 100.0 98.9 6.132 6.202 0.070 15 2 no 0.234 0 0
1 75 VAL QG 7 no 100.0 99.9 11.285 11.298 0.014 28 8 no 0.094 0 0
1 78 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 84 GLN QB 36 no 100.0 99.8 0.694 0.695 0.001 10 4 no 0.098 0 0
1 84 GLN QE 11 no 100.0 99.4 2.975 2.994 0.019 21 5 no 0.133 0 0
1 84 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 86 ASP QB 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 87 VAL QG 9 no 100.0 100.0 9.481 9.486 0.005 23 8 no 0.116 0 0
1 88 VAL QG 27 no 100.0 100.0 16.736 16.737 0.001 12 1 no 0.054 0 0
1 89 GLU QB 53 no 100.0 99.4 1.383 1.391 0.008 7 0 no 0.146 0 0
1 89 GLU QG 56 no 0.0 0.0 0.000 0.016 0.016 6 0 no 0.138 0 0
1 90 LYS QB 20 no 100.0 100.0 1.325 1.325 0.000 14 7 no 0.001 0 0
1 90 LYS QD 35 no 100.0 99.3 0.692 0.697 0.005 10 4 no 0.121 0 0
1 90 LYS QG 52 no 100.0 99.9 0.374 0.374 0.001 7 0 no 0.045 0 0
1 91 LEU QB 23 no 100.0 97.0 1.178 1.215 0.036 13 4 no 0.153 0 0
1 91 LEU QD 2 no 100.0 99.8 23.557 23.603 0.046 34 7 no 0.248 0 0
1 93 ASN QB 55 no 100.0 99.7 3.662 3.674 0.011 7 3 no 0.090 0 0
1 93 ASN QD 15 no 100.0 99.3 0.702 0.707 0.005 15 2 no 0.086 0 0
1 94 ILE QG 17 no 100.0 99.4 5.612 5.646 0.034 14 0 no 0.144 0 0
1 95 ASN QB 47 no 100.0 98.9 0.735 0.743 0.008 8 1 no 0.126 0 0
1 95 ASN QD 39 no 100.0 100.0 2.323 2.323 0.000 9 1 no 0.024 0 0
1 96 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 98 VAL QG 42 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.263 0 0
stop_
save_
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