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 |
|
|
430656 |
2joq   |
15190 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2joq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 7.6
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 16.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 205.735
_Stereo_assign_list.Total_e_high_states 589.553
_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 5 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 PRO QB 102 no 90.0 100.0 0.266 0.266 0.000 4 0 no 0.000 0 0
1 11 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 TYR QD 36 no 70.0 55.7 20.827 37.394 16.567 13 2 yes 3.845 126 131
1 15 TYR QE 29 no 70.0 56.5 14.307 25.339 11.032 14 3 yes 3.465 87 99
1 16 PRO QB 83 no 100.0 99.7 1.614 1.619 0.004 6 0 no 0.131 0 0
1 17 CYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 47 no 100.0 100.0 0.809 0.809 0.000 11 2 no 0.000 0 0
1 18 LEU QD 11 no 100.0 100.0 8.724 8.726 0.003 19 6 no 0.072 0 0
1 20 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 TYR QB 37 no 100.0 95.6 3.306 3.457 0.152 13 3 no 0.037 0 0
1 21 TYR QD 7 no 70.0 59.1 6.452 10.920 4.468 21 4 yes 2.340 78 139
1 21 TYR QE 9 no 70.0 56.7 27.311 48.198 20.887 21 7 yes 3.695 129 154
1 22 ARG QB 62 no 50.0 100.0 0.061 0.061 0.000 10 3 no 0.000 0 0
1 22 ARG QD 26 no 50.0 99.8 0.069 0.069 0.000 15 4 no 0.046 0 0
1 22 ARG QG 75 no 5.0 100.0 0.023 0.023 0.000 7 1 no 0.000 0 0
1 23 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 24 ILE QG 18 no 100.0 99.9 0.423 0.423 0.000 16 2 no 0.046 0 0
1 25 MET QB 21 no 100.0 74.9 6.388 8.534 2.145 15 1 yes 1.628 1 1
1 25 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 LEU QD 35 no 0.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 34 LYS QB 24 no 90.0 81.0 0.172 0.212 0.040 15 3 no 0.050 0 0
1 34 LYS QD 41 no 65.0 81.6 2.388 2.928 0.540 12 3 no 0.052 0 0
1 34 LYS QG 58 no 95.0 0.0 0.000 2.833 2.833 10 2 no 0.021 0 0
1 35 GLU QB 52 no 100.0 100.0 1.111 1.111 0.000 10 0 no 0.006 0 0
1 35 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 LEU QB 12 no 100.0 100.0 1.483 1.484 0.001 19 9 no 0.062 0 0
1 36 LEU QD 3 no 100.0 89.4 15.188 16.995 1.807 41 13 yes 1.804 16 18
1 37 LEU QB 28 no 100.0 99.1 1.087 1.096 0.010 15 6 no 0.010 0 0
1 37 LEU QD 2 no 100.0 87.6 18.841 21.513 2.672 43 18 yes 1.986 18 18
1 38 GLU QB 65 no 100.0 100.0 0.939 0.939 0.000 8 0 no 0.000 0 0
1 38 GLU QG 57 no 100.0 0.0 0.000 0.647 0.647 10 2 no 0.035 0 0
1 40 TYR QB 54 no 70.0 74.1 0.262 0.353 0.091 10 1 no 0.000 0 0
1 40 TYR QD 19 no 55.0 8.3 1.137 13.635 12.498 16 3 yes 2.991 72 98
1 40 TYR QE 13 no 55.0 4.7 1.028 21.837 20.809 19 10 yes 4.322 74 91
1 41 GLN QB 95 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 41 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ARG QD 33 no 100.0 99.9 1.112 1.112 0.001 14 5 no 0.068 0 0
1 43 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PRO QG 107 no 100.0 100.0 0.535 0.535 0.000 3 1 no 0.008 0 0
1 44 PHE QB 16 no 95.0 95.8 0.354 0.370 0.016 17 5 no 0.033 0 0
1 44 PHE QD 8 no 65.0 45.4 13.336 29.355 16.019 21 6 yes 3.598 121 142
1 44 PHE QE 17 no 65.0 44.5 9.578 21.532 11.954 17 10 yes 3.490 113 155
1 45 LYS QB 72 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.097 0 0
1 45 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.061 0 0
1 46 LEU QB 73 no 100.0 0.0 0.000 6.692 6.692 8 6 no 0.000 0 0
1 46 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.073 0 0
1 47 GLU QB 56 no 45.0 99.7 0.208 0.209 0.001 10 2 no 0.107 0 0
1 47 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 48 PHE QB 118 no 100.0 0.0 0.000 0.455 0.455 2 2 no 0.013 0 0
1 48 PHE QD 89 yes 100.0 100.0 4.930 4.930 0.000 5 0 no 0.006 0 0
1 48 PHE QE 53 yes 100.0 96.1 8.094 8.423 0.329 10 1 no 0.040 0 0
1 49 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 52 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 90 no 100.0 100.0 0.397 0.397 0.000 5 1 no 0.000 0 0
1 56 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PHE QB 50 no 100.0 100.0 0.374 0.374 0.000 10 0 no 0.007 0 0
1 57 PHE QD 63 yes 95.0 96.5 6.096 6.317 0.221 9 2 yes 1.076 1 2
1 57 PHE QE 61 yes 95.0 94.7 4.103 4.334 0.232 10 3 yes 1.732 1 1
1 58 TYR QD 5 no 90.0 86.7 57.104 65.902 8.798 24 5 yes 3.074 24 27
1 58 TYR QE 49 no 90.0 89.6 13.870 15.478 1.608 10 0 yes 2.251 10 12
1 60 PHE QB 25 no 100.0 100.0 0.409 0.409 0.000 15 4 no 0.000 0 0
1 60 PHE QD 14 yes 95.0 95.5 17.617 18.442 0.825 18 1 yes 2.655 4 7
1 60 PHE QE 23 yes 95.0 96.2 18.759 19.505 0.745 15 3 yes 2.731 5 5
1 61 ASN QB 22 no 70.0 99.9 0.199 0.200 0.000 15 2 no 0.038 0 0
1 61 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 4 no 100.0 88.7 17.197 19.381 2.183 35 12 yes 1.949 16 30
1 63 SER QB 44 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.097 0 0
1 65 GLU QB 34 no 100.0 99.9 1.811 1.814 0.003 14 7 no 0.136 0 0
1 65 GLU QG 27 no 100.0 100.0 1.536 1.537 0.000 15 5 no 0.068 0 0
1 66 VAL QG 1 no 100.0 50.3 16.731 33.270 16.539 47 8 yes 3.189 67 72
1 67 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QB 80 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.128 0 0
1 68 ASN QD 74 no 85.0 97.2 0.164 0.169 0.005 7 0 no 0.121 0 0
1 69 GLU QB 85 no 100.0 100.0 0.393 0.393 0.000 6 1 no 0.000 0 0
1 69 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 GLU QG 40 no 5.0 0.0 0.000 5.447 5.447 12 2 no 0.110 0 0
1 72 ARG QB 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.153 0 0
1 73 ASN QB 46 no 100.0 100.0 2.358 2.358 0.000 11 1 no 0.012 0 0
1 73 ASN QD 68 no 20.0 99.4 0.024 0.024 0.000 8 1 no 0.047 0 0
1 74 GLU QG 43 no 90.0 66.1 1.665 2.520 0.854 12 4 no 0.121 0 0
1 75 ILE QG 60 no 60.0 98.3 0.065 0.066 0.001 10 3 no 0.000 0 0
1 76 PHE QB 38 no 100.0 37.5 6.353 16.935 10.582 13 5 no 0.000 0 0
1 76 PHE QD 76 yes 100.0 85.6 25.713 30.033 4.321 7 3 no 0.000 0 0
1 76 PHE QE 106 yes 100.0 99.0 9.923 10.021 0.098 3 1 no 0.573 0 2
1 77 GLN QB 45 no 100.0 99.7 0.446 0.447 0.001 11 0 no 0.071 0 0
1 77 GLN QG 32 yes 95.0 8.6 1.513 17.607 16.094 14 5 no 0.573 0 2
1 78 LYS QB 39 no 100.0 100.0 0.917 0.917 0.000 13 7 no 0.118 0 0
1 78 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 LYS QG 15 no 100.0 74.8 1.892 2.530 0.638 17 5 no 0.090 0 0
1 79 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLN QB 31 no 100.0 100.0 2.788 2.789 0.001 14 5 no 0.062 0 0
1 81 GLN QE 70 no 100.0 100.0 0.798 0.798 0.000 8 4 no 0.009 0 0
1 81 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 LEU QB 10 no 100.0 93.9 0.220 0.235 0.014 20 6 no 0.181 0 0
1 82 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 22 4 no 0.083 0 0
1 83 ASP QB 64 no 100.0 99.9 0.019 0.019 0.000 8 0 no 0.019 0 0
1 84 LYS QD 55 no 100.0 0.0 0.000 0.015 0.015 10 2 no 0.181 0 0
1 84 LYS QE 91 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.164 0 0
1 85 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 86 VAL QG 20 no 85.0 0.0 0.000 3.801 3.801 16 4 yes 1.407 2 4
1 87 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.043 0 0
1 89 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.043 0 0
1 90 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 91 SER QB 108 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.323 0 0
stop_
save_
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