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 |
|
|
496989 |
2xks   |
17165 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2xks
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 27.6
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 58.6
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 547.977
_Stereo_assign_list.Total_e_high_states 695.232
_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 2 GLN QG 56 no 86.7 64.7 0.006 0.010 0.004 2 2 no 0.291 0 0
1 3 ARG QB 87 no 23.3 41.1 0.002 0.004 0.002 1 1 no 0.397 0 0
1 3 ARG QD 49 no 70.0 50.5 0.021 0.041 0.020 2 1 no 0.458 0 0
1 3 ARG QG 48 no 93.3 65.9 0.055 0.084 0.028 2 1 no 0.832 0 1
1 5 PRO QD 35 no 100.0 98.4 0.717 0.729 0.012 3 2 no 0.291 0 0
1 5 PRO QG 34 yes 100.0 99.3 0.893 0.900 0.007 3 2 no 0.097 0 0
1 7 ILE QG 18 yes 76.7 3.4 1.234 36.018 34.785 4 3 yes 4.758 37 60
1 8 GLN QB 47 no 66.7 8.0 0.000 0.003 0.003 2 1 no 0.238 0 0
1 8 GLN QG 86 no 3.3 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 VAL QG 46 no 90.0 59.3 0.094 0.159 0.065 2 1 no 0.065 0 0
1 11 SER QB 41 no 63.3 86.1 0.003 0.003 0.000 2 0 no 0.066 0 0
1 12 ARG QB 85 no 26.7 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 12 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 PRO QB 83 yes 100.0 95.3 0.180 0.189 0.009 1 1 no 0.201 0 0
1 16 GLU QB 40 no 63.3 28.1 0.023 0.081 0.058 3 3 yes 1.405 2 17
1 16 GLU QG 15 no 80.0 36.9 0.482 1.306 0.824 4 1 yes 1.723 10 13
1 19 LYS QB 17 no 93.3 79.9 0.342 0.428 0.086 4 3 yes 1.395 1 2
1 19 LYS QD 82 no 96.7 51.3 0.041 0.081 0.039 1 1 yes 1.413 2 19
1 21 ASN QB 81 no 90.0 99.0 0.147 0.148 0.001 1 1 yes 0.688 0 30
1 22 PHE QB 39 yes 96.7 52.2 1.388 2.659 1.272 3 3 yes 1.162 1 53
1 23 LEU QB 80 no 100.0 0.0 0.000 1.283 1.283 1 1 yes 2.281 30 30
1 23 LEU QD 29 no 96.7 97.3 5.051 5.190 0.139 3 1 yes 1.450 2 2
1 24 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 CYS QB 65 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.486 0 0
1 27 VAL QG 2 yes 96.7 52.4 11.263 21.489 10.226 9 5 yes 3.865 33 62
1 28 SER QB 78 no 46.7 39.6 0.008 0.021 0.013 1 1 no 0.349 0 0
1 32 PRO QD 55 no 80.0 95.3 0.204 0.214 0.010 2 2 no 0.291 0 0
1 33 SER QB 64 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.347 0 0
1 34 ASP QB 77 no 66.7 63.7 0.067 0.105 0.038 1 1 no 0.595 0 6
1 35 ILE QG 45 yes 100.0 44.2 3.117 7.048 3.932 2 1 yes 2.116 30 30
1 36 GLU QB 16 yes 96.7 54.3 11.676 21.496 9.820 4 2 yes 3.075 30 30
1 37 VAL QG 63 yes 100.0 100.0 1.174 1.174 0.000 1 0 no 0.000 0 0
1 38 ASP QB 26 no 46.7 15.7 0.030 0.193 0.163 4 4 no 0.501 0 1
1 39 LEU QB 28 no 100.0 46.1 5.028 10.914 5.886 3 0 yes 2.573 30 30
1 39 LEU QD 10 yes 100.0 16.8 1.748 10.378 8.630 6 5 yes 2.120 81 125
1 40 LEU QB 8 no 100.0 18.9 1.035 5.463 4.428 6 4 yes 1.528 17 18
1 40 LEU QD 4 no 100.0 18.0 7.129 39.561 32.432 8 4 yes 4.847 90 90
1 41 LYS QB 54 no 100.0 15.8 4.977 31.524 26.547 2 2 yes 5.243 34 44
1 41 LYS QD 76 no 53.3 1.5 0.336 22.816 22.480 1 1 yes 4.803 30 30
1 41 LYS QG 38 yes 100.0 9.4 0.454 4.832 4.378 3 3 yes 2.158 46 48
1 43 GLY QA 44 no 50.0 97.7 0.264 0.270 0.006 2 1 no 0.309 0 0
1 44 GLU QB 37 yes 76.7 63.1 4.244 6.722 2.478 3 3 yes 2.579 20 33
1 44 GLU QG 75 no 56.7 91.5 0.068 0.074 0.006 1 1 no 0.309 0 0
1 45 ARG QB 25 yes 100.0 52.1 0.126 0.243 0.116 4 4 yes 0.539 0 22
1 45 ARG QD 74 no 56.7 60.6 0.109 0.180 0.071 1 1 no 0.341 0 0
1 45 ARG QG 43 no 76.7 98.4 0.252 0.257 0.004 2 1 no 0.345 0 0
1 47 GLU QB 73 no 36.7 95.2 0.005 0.005 0.000 1 1 no 0.231 0 0
1 47 GLU QG 24 no 60.0 21.8 0.471 2.163 1.692 4 4 yes 1.767 26 52
1 48 LYS QB 62 yes 100.0 74.0 5.842 7.895 2.053 1 0 yes 1.962 28 30
1 49 VAL QG 9 yes 100.0 41.6 4.140 9.961 5.822 6 5 yes 1.797 75 150
1 50 GLU QB 53 no 66.7 37.3 0.105 0.281 0.176 2 2 yes 1.320 2 4
1 51 HIS QB 72 no 100.0 100.0 0.017 0.017 0.000 1 1 no 0.339 0 0
1 54 LEU QD 61 no 66.7 82.4 0.637 0.773 0.136 1 0 yes 1.049 1 7
1 55 SER QB 71 no 86.7 72.6 0.009 0.013 0.003 1 1 no 0.349 0 0
1 62 PHE QB 42 no 96.7 91.9 0.026 0.028 0.002 2 1 no 0.263 0 0
1 63 TYR QB 36 no 93.3 5.9 0.012 0.199 0.188 3 3 yes 1.419 2 3
1 64 LEU QB 33 yes 93.3 18.2 6.185 34.032 27.847 3 2 yes 5.183 31 88
1 64 LEU QD 7 no 93.3 34.7 3.172 9.149 5.977 6 4 yes 2.081 35 38
1 65 LEU QB 52 no 90.0 41.9 1.406 3.358 1.952 2 2 yes 2.113 30 60
1 65 LEU QD 3 yes 93.3 17.5 2.744 15.712 12.968 9 8 yes 2.238 135 152
1 67 TYR QB 70 no 100.0 100.0 0.142 0.142 0.000 1 1 no 0.000 0 0
1 70 PHE QB 5 yes 100.0 38.5 1.567 4.073 2.505 7 4 yes 1.989 32 53
1 72 PRO QB 69 no 100.0 94.7 0.005 0.005 0.000 1 1 no 0.231 0 0
1 72 PRO QG 23 no 70.0 4.6 0.099 2.163 2.064 4 4 yes 1.774 27 61
1 74 GLU QB 51 no 96.7 0.4 0.017 4.265 4.248 2 2 yes 1.365 4 14
1 75 LYS QB 22 no 93.3 1.9 0.129 6.851 6.722 4 4 yes 2.729 21 33
1 75 LYS QG 60 no 70.0 1.9 1.114 58.226 57.112 1 0 yes 8.010 30 30
1 76 ASP QB 21 no 66.7 48.5 2.061 4.248 2.187 4 4 yes 2.432 39 76
1 78 TYR QB 20 yes 100.0 3.7 0.297 7.995 7.698 4 4 yes 1.574 61 83
1 81 ARG QB 12 yes 100.0 29.4 14.758 50.171 35.413 5 3 yes 5.329 69 98
1 81 ARG QD 19 no 56.7 4.3 0.476 11.174 10.699 4 4 yes 3.623 30 58
1 81 ARG QG 32 yes 100.0 95.0 2.003 2.108 0.106 3 2 no 0.495 0 0
1 82 VAL QG 1 no 100.0 22.0 13.649 61.934 48.285 10 8 yes 6.538 91 121
1 83 ASN QD 27 yes 96.7 59.8 1.471 2.459 0.988 3 0 yes 1.012 1 51
1 84 HIS QB 14 no 100.0 22.7 0.085 0.374 0.289 5 5 no 0.595 0 6
1 85 VAL QG 31 no 73.3 0.1 0.001 0.746 0.745 3 2 yes 1.604 30 30
1 87 LEU QB 68 no 100.0 5.2 0.932 17.958 17.026 1 1 yes 4.276 30 30
1 87 LEU QD 6 no 96.7 18.8 3.208 17.032 13.824 7 5 yes 3.411 95 150
1 88 SER QB 30 no 90.0 0.2 0.047 24.080 24.033 3 2 yes 4.355 60 60
1 89 GLN QB 50 no 100.0 23.5 10.635 45.343 34.708 2 2 yes 4.610 30 30
1 89 GLN QG 11 yes 76.7 8.6 2.591 30.234 27.643 5 3 yes 5.361 89 96
1 90 PRO QD 59 no 83.3 46.8 0.005 0.011 0.006 1 0 no 0.174 0 0
1 91 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 LYS QE 67 yes 90.0 20.9 2.059 9.854 7.794 1 1 yes 3.256 29 30
1 92 ILE QG 13 yes 76.7 15.0 0.800 5.327 4.528 5 4 yes 1.813 59 74
1 95 TRP QB 57 no 100.0 100.0 0.046 0.046 0.000 1 0 no 0.286 0 0
1 97 ARG QG 66 no 73.3 2.7 0.281 10.515 10.234 1 1 yes 2.976 30 30
stop_
save_
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