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 |
|
|
594368 |
2n01   |
25512 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n01
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 20.3
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 62.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14923.435
_Stereo_assign_list.Total_e_high_states 15715.641
_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 PRO QB 64 no 100.0 99.8 1.677 1.681 0.004 1 0 no 0.155 0 0
1 4 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 6 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 20 yes 100.0 4.1 14.878 358.775 343.897 7 0 yes 12.417 60 60
1 9 GLY QA 42 no 0.0 0.0 0.000 488.502 488.502 4 0 yes 16.870 40 40
1 11 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 TRP QB 31 yes 95.0 0.1 0.205 318.402 318.197 5 0 yes 13.496 40 41
1 13 LYS QB 46 no 100.0 24.2 39.549 163.387 123.838 3 0 yes 14.111 20 20
1 13 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 14 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 6 yes 100.0 44.6 48.875 109.562 60.687 10 0 yes 4.395 80 80
1 16 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 22 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 ARG QD 54 yes 75.0 63.2 0.571 0.903 0.332 2 0 yes 1.220 4 4
2 33 ARG QG 26 no 85.0 2.8 0.080 2.856 2.776 6 0 yes 1.534 20 40
2 36 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
2 37 ASP QB 39 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
2 39 LYS QB 30 no 95.0 26.4 20.010 75.790 55.780 5 0 yes 9.093 20 20
2 40 PHE QB 9 no 100.0 0.5 1.038 209.852 208.813 9 0 yes 10.789 91 100
2 42 TYR QB 25 no 100.0 3.3 2.435 74.209 71.774 6 0 yes 6.142 60 60
2 44 ASN QB 15 no 100.0 0.1 0.474 545.208 544.734 8 0 yes 13.362 80 80
2 45 MET QB 29 no 100.0 34.2 4.288 12.555 8.268 5 0 yes 3.266 20 20
2 49 ARG QG 19 no 100.0 22.2 37.741 170.324 132.583 7 0 yes 8.286 60 63
2 51 PRO QB 18 no 100.0 29.2 4.988 17.068 12.080 7 0 yes 3.294 58 78
2 51 PRO QD 38 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.190 0 0
2 51 PRO QG 37 yes 100.0 67.8 2.406 3.546 1.141 4 0 yes 1.074 14 20
2 54 ASN QB 21 no 60.0 39.9 2.344 5.870 3.526 7 1 yes 1.593 15 33
2 55 PHE QD 10 yes 100.0 30.1 24.419 81.167 56.748 9 1 yes 4.859 100 102
2 56 PRO QB 17 yes 100.0 3.1 7.577 246.196 238.618 7 0 yes 10.318 100 100
2 56 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 56 PRO QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 ARG QB 4 yes 80.0 1.6 0.327 20.376 20.049 12 0 yes 3.320 73 114
2 62 GLU QB 35 no 0.0 0.0 0.000 174.373 174.373 4 0 yes 11.598 40 40
2 64 GLU QB 34 no 0.0 0.0 0.000 0.219 0.219 4 0 no 0.643 0 8
2 64 GLU QG 24 no 0.0 0.0 0.000 0.114 0.114 6 0 no 0.632 0 6
2 65 HIS QB 13 no 100.0 0.7 5.292 780.653 775.361 9 2 yes 21.447 81 111
2 67 GLU QB 12 no 100.0 0.6 4.244 668.082 663.839 9 2 yes 17.764 120 120
2 69 PHE QB 14 no 100.0 6.5 12.852 196.268 183.416 8 0 yes 9.151 80 80
2 70 LEU QB 5 yes 100.0 13.8 21.199 153.202 132.003 10 0 yes 8.298 119 158
2 72 ASN QB 8 no 90.0 0.2 1.604 666.138 664.534 9 0 yes 18.925 80 80
2 76 GLU QB 33 yes 100.0 61.4 1.295 2.109 0.814 4 0 yes 0.814 0 25
2 76 GLU QG 45 no 100.0 73.1 0.925 1.267 0.341 3 0 no 0.780 0 13
2 80 LEU QB 44 no 100.0 69.1 2.069 2.992 0.923 3 0 yes 1.035 4 20
2 86 TYR QB 7 yes 100.0 1.5 4.572 304.845 300.273 10 2 yes 14.279 80 80
2 86 TYR QD 11 no 85.0 13.1 31.836 243.792 211.957 9 2 yes 10.778 80 80
2 87 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 87 PRO QG 50 no 100.0 0.0 0.000 242.564 242.564 2 0 yes 12.072 40 40
2 89 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 92 ARG QB 48 no 65.0 6.5 0.095 1.450 1.355 2 0 yes 1.257 20 20
2 92 ARG QG 28 yes 85.0 13.3 1.268 9.570 8.302 5 0 yes 2.680 40 40
2 95 ASP QB 43 no 75.0 21.0 0.097 0.464 0.366 3 0 yes 1.161 4 6
2 98 VAL QG 16 yes 85.0 22.6 243.873 1079.590 835.717 8 2 yes 16.111 100 103
2 101 ARG QB 22 no 70.0 0.4 1.210 286.350 285.140 7 2 yes 14.470 60 66
2 103 ASN QB 23 no 100.0 0.0 0.000 669.682 669.682 6 0 yes 19.464 40 40
2 103 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 104 LYS QG 1 no 65.0 5.2 113.488 2191.357 2077.869 14 4 yes 21.015 221 240
2 105 GLN QB 32 no 85.0 3.9 34.385 878.380 843.995 5 2 yes 23.339 60 60
2 106 LYS QD 3 no 65.0 4.9 71.346 1465.958 1394.612 13 4 yes 21.799 205 218
2 106 LYS QG 2 no 45.0 1.0 26.677 2789.971 2763.295 13 4 yes 24.828 174 190
stop_
save_
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