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 |
|
|
616558 |
2nd5   |
26047 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nd5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_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 0.217
_Stereo_assign_list.Total_e_high_states 497.440
_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 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 4 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 6 VAL QG 5 no 100.0 100.0 19.722 19.723 0.001 37 13 no 0.029 0 0
1 7 GLN QB 69 no 100.0 100.0 2.617 2.617 0.000 14 4 no 0.030 0 0
1 7 GLN QE 70 no 100.0 99.6 0.464 0.466 0.002 14 5 no 0.118 0 0
1 7 GLN QG 126 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.275 0 0
1 8 VAL QG 71 no 95.0 0.0 0.000 0.003 0.003 14 6 no 0.065 0 0
1 9 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 ILE QG 39 no 100.0 99.9 6.125 6.131 0.006 19 3 no 0.069 0 0
1 12 SER QB 43 no 100.0 99.7 1.358 1.361 0.004 19 9 no 0.049 0 0
1 13 PRO QB 101 no 100.0 99.9 1.507 1.509 0.002 7 1 no 0.045 0 0
1 13 PRO QD 103 no 100.0 100.0 1.248 1.248 0.000 6 0 no 0.018 0 0
1 13 PRO QG 114 no 100.0 99.6 0.891 0.894 0.003 4 1 no 0.046 0 0
1 14 GLY QA 42 no 100.0 99.9 2.915 2.918 0.003 19 6 no 0.065 0 0
1 15 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 16 GLY QA 61 no 100.0 100.0 0.651 0.651 0.000 15 4 no 0.000 0 0
1 17 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 17 ARG QG 65 no 100.0 100.0 2.172 2.172 0.000 14 2 no 0.031 0 0
1 19 PHE QB 49 no 100.0 100.0 6.974 6.977 0.003 18 7 no 0.101 0 0
1 20 PRO QD 12 no 100.0 99.9 3.795 3.797 0.002 31 11 no 0.101 0 0
1 20 PRO QG 60 no 100.0 99.9 3.960 3.962 0.003 15 4 no 0.051 0 0
1 22 ARG QB 95 no 100.0 99.9 0.545 0.545 0.001 8 1 no 0.039 0 0
1 22 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 23 GLY QA 86 no 100.0 100.0 1.811 1.812 0.000 9 2 no 0.030 0 0
1 24 GLN QB 73 no 100.0 100.0 3.431 3.431 0.000 14 7 no 0.000 0 0
1 24 GLN QE 14 no 100.0 100.0 5.539 5.541 0.002 30 12 no 0.046 0 0
1 26 CYS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 27 VAL QG 24 no 100.0 100.0 55.297 55.305 0.008 25 9 no 0.079 0 0
1 28 VAL QG 77 no 100.0 0.0 0.000 0.018 0.018 12 0 no 0.150 0 0
1 29 HIS QB 8 no 100.0 100.0 9.478 9.482 0.004 33 11 no 0.073 0 0
1 30 TYR QB 35 no 100.0 100.0 4.299 4.300 0.001 21 3 no 0.040 0 0
1 32 GLY QA 4 no 100.0 100.0 8.360 8.363 0.003 42 10 no 0.063 0 0
1 33 MET QB 48 no 100.0 100.0 1.004 1.004 0.000 18 7 no 0.029 0 0
1 33 MET QG 83 no 100.0 99.9 1.470 1.471 0.001 10 2 no 0.032 0 0
1 34 LEU QB 30 no 100.0 100.0 1.358 1.358 0.000 22 4 no 0.019 0 0
1 34 LEU QD 33 no 100.0 0.0 0.000 0.004 0.004 22 10 no 0.070 0 0
1 35 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 110 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.051 0 0
1 37 GLY QA 99 no 100.0 100.0 5.736 5.736 0.001 8 5 no 0.032 0 0
1 40 PHE QB 54 no 100.0 99.8 3.350 3.358 0.008 16 4 no 0.113 0 0
1 41 ASP QB 74 no 100.0 99.9 0.624 0.625 0.001 13 1 no 0.052 0 0
1 42 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 43 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 44 ARG QB 67 no 100.0 100.0 0.958 0.958 0.000 14 3 no 0.000 0 0
1 44 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 ARG QG 57 no 100.0 100.0 1.281 1.281 0.000 15 2 no 0.010 0 0
1 45 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.029 0 0
1 46 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QG 82 no 100.0 100.0 4.266 4.267 0.001 10 2 no 0.051 0 0
1 47 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 47 ASN QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QD 106 no 100.0 100.0 1.397 1.397 0.000 6 3 no 0.000 0 0
1 49 PRO QG 97 no 100.0 99.9 2.442 2.444 0.002 8 3 no 0.050 0 0
1 50 PHE QB 50 no 100.0 99.9 1.045 1.047 0.001 17 2 no 0.045 0 0
1 52 PHE QB 29 no 100.0 100.0 4.436 4.436 0.000 22 4 no 0.016 0 0
1 53 MET QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 31 no 100.0 100.0 3.372 3.372 0.001 22 5 no 0.030 0 0
1 54 LEU QD 22 no 100.0 0.0 0.000 0.003 0.003 26 8 no 0.054 0 0
1 55 GLY QA 85 no 100.0 0.0 0.000 0.006 0.006 10 6 no 0.089 0 0
1 57 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 VAL QG 1 no 100.0 100.0 58.464 58.469 0.004 53 12 no 0.078 0 0
1 60 ILE QG 34 no 100.0 100.0 4.861 4.862 0.002 21 2 no 0.045 0 0
1 61 ARG QB 20 no 100.0 100.0 3.165 3.165 0.000 27 9 no 0.008 0 0
1 61 ARG QD 59 no 100.0 99.9 1.429 1.430 0.001 15 4 no 0.033 0 0
1 61 ARG QG 56 no 100.0 99.9 2.327 2.329 0.002 15 1 no 0.046 0 0
1 62 GLY QA 7 no 100.0 100.0 7.084 7.086 0.002 35 12 no 0.051 0 0
1 64 GLU QB 52 no 100.0 99.9 6.066 6.073 0.007 17 4 no 0.089 0 0
1 64 GLU QG 18 no 100.0 99.9 7.763 7.769 0.006 27 5 no 0.084 0 0
1 65 GLU QB 44 no 100.0 100.0 2.836 2.836 0.000 19 10 no 0.000 0 0
1 65 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLY QA 9 no 100.0 100.0 2.710 2.710 0.000 33 15 no 0.009 0 0
1 67 VAL QG 76 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.048 0 0
1 69 GLN QB 62 no 100.0 100.0 3.670 3.670 0.000 15 6 no 0.015 0 0
1 69 GLN QE 17 no 100.0 99.8 1.566 1.570 0.004 28 17 no 0.058 0 0
1 69 GLN QG 38 no 100.0 99.9 1.671 1.672 0.001 20 9 no 0.043 0 0
1 70 MET QB 26 no 100.0 99.9 5.299 5.305 0.006 24 2 no 0.084 0 0
1 70 MET QG 11 no 100.0 100.0 5.521 5.522 0.000 31 9 no 0.018 0 0
1 71 SER QB 2 no 100.0 100.0 4.688 4.689 0.001 45 9 no 0.056 0 0
1 72 VAL QG 13 no 100.0 100.0 31.471 31.483 0.012 30 6 no 0.419 0 0
1 73 GLY QA 72 no 100.0 100.0 1.818 1.818 0.000 14 7 no 0.000 0 0
1 74 GLN QE 3 no 100.0 100.0 5.620 5.621 0.001 42 6 no 0.022 0 0
1 74 GLN QG 10 no 100.0 100.0 7.332 7.334 0.001 31 1 no 0.037 0 0
1 75 ARG QB 28 no 100.0 100.0 4.467 4.467 0.000 23 7 no 0.000 0 0
1 75 ARG QD 41 no 100.0 100.0 1.610 1.611 0.000 19 6 no 0.023 0 0
1 75 ARG QG 102 no 100.0 100.0 1.900 1.900 0.000 6 0 no 0.010 0 0
1 78 LEU QB 15 no 100.0 99.9 13.418 13.430 0.011 29 7 no 0.163 0 0
1 78 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ILE QG 94 no 100.0 100.0 1.944 1.944 0.000 8 1 no 0.025 0 0
1 81 SER QB 98 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.062 0 0
1 82 PRO QB 75 no 100.0 100.0 4.625 4.626 0.001 13 3 no 0.031 0 0
1 82 PRO QD 36 no 100.0 99.8 2.103 2.109 0.005 20 4 no 0.083 0 0
1 82 PRO QG 51 no 100.0 99.9 5.877 5.881 0.004 17 3 no 0.061 0 0
1 83 ASP QB 81 no 100.0 99.8 1.112 1.114 0.002 10 1 no 0.052 0 0
1 84 TYR QB 19 no 100.0 100.0 7.343 7.345 0.002 27 7 no 0.046 0 0
1 86 TYR QB 37 no 100.0 99.9 1.071 1.072 0.001 20 5 no 0.077 0 0
1 87 GLY QA 79 no 100.0 100.0 1.343 1.343 0.000 11 1 no 0.041 0 0
1 90 GLY QA 53 no 100.0 100.0 1.949 1.949 0.000 16 4 no 0.033 0 0
1 91 HIS QB 40 no 100.0 100.0 4.395 4.395 0.000 19 5 no 0.017 0 0
1 92 PRO QB 120 no 100.0 100.0 0.693 0.693 0.000 2 0 no 0.010 0 0
1 92 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLY QA 118 no 100.0 100.0 0.976 0.976 0.000 3 1 no 0.000 0 0
1 94 ILE QG 96 no 100.0 100.0 1.273 1.273 0.000 8 2 no 0.026 0 0
1 95 ILE QG 45 no 100.0 99.9 2.052 2.054 0.001 18 4 no 0.043 0 0
1 96 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
1 96 PRO QD 46 no 100.0 99.5 0.922 0.927 0.005 18 5 no 0.065 0 0
1 97 PRO QB 100 no 100.0 100.0 0.996 0.996 0.000 7 1 no 0.015 0 0
1 97 PRO QD 87 no 100.0 99.3 1.279 1.288 0.009 9 4 no 0.097 0 0
1 97 PRO QG 105 no 100.0 99.9 0.274 0.275 0.000 6 2 no 0.020 0 0
1 98 HIS QB 63 no 100.0 100.0 4.256 4.256 0.000 15 7 no 0.000 0 0
1 101 LEU QB 21 no 100.0 100.0 3.055 3.055 0.000 26 6 no 0.024 0 0
1 101 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.009 0 0
1 102 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 103 PHE QB 16 no 100.0 100.0 8.865 8.869 0.003 29 9 no 0.063 0 0
1 104 ASP QB 64 no 100.0 100.0 0.237 0.237 0.000 14 1 no 0.000 0 0
1 105 VAL QG 6 no 100.0 100.0 51.493 51.494 0.001 36 7 no 0.032 0 0
1 106 GLU QB 66 no 100.0 100.0 1.345 1.345 0.000 14 3 no 0.000 0 0
1 106 GLU QG 58 no 100.0 100.0 1.815 1.815 0.000 15 3 no 0.017 0 0
1 107 LEU QB 23 no 100.0 100.0 0.719 0.719 0.000 25 6 no 0.011 0 0
1 107 LEU QD 32 no 95.0 0.0 0.000 0.003 0.003 22 10 no 0.051 0 0
1 108 LEU QB 55 no 100.0 100.0 2.843 2.843 0.000 16 6 no 0.036 0 0
1 108 LEU QD 27 no 100.0 100.0 12.276 12.278 0.002 24 12 no 0.060 0 0
1 110 LEU QB 25 no 100.0 100.0 4.374 4.375 0.000 25 12 no 0.034 0 0
1 110 LEU QD 78 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.142 0 0
1 111 GLU QB 93 no 100.0 99.9 0.837 0.838 0.001 8 1 no 0.023 0 0
1 111 GLU QG 68 no 100.0 100.0 2.228 2.228 0.001 14 4 no 0.023 0 0
stop_
save_
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