NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
381300 |
1isk   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1isk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 19.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.632
_Stereo_assign_list.Total_e_high_states 165.564
_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 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.043 0 0
1 4 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 VAL QG 32 no 95.0 45.2 1.719 3.805 2.086 8 6 yes 2.387 7 8
1 11 VAL QG 10 no 100.0 100.0 0.400 0.400 0.000 12 7 no 0.000 0 0
1 12 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 13 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 14 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 14 TYR QD 106 no 45.0 9.3 0.124 1.343 1.219 2 1 yes 1.946 8 12
1 14 TYR QE 105 no 55.0 22.2 0.551 2.488 1.936 2 1 yes 1.693 9 10
1 15 VAL QG 6 no 100.0 97.1 2.805 2.888 0.082 14 3 no 0.724 0 3
1 18 LEU QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.163 0 0
1 18 LEU QD 30 no 70.0 55.1 4.113 7.465 3.352 8 5 yes 2.391 22 22
1 19 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 21 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 LEU QD 26 no 75.0 100.0 0.261 0.261 0.000 8 1 no 0.000 0 0
1 25 GLY QA 65 no 100.0 100.0 0.373 0.373 0.000 3 0 no 0.000 0 0
1 27 VAL QG 12 no 95.0 100.0 1.050 1.050 0.000 10 1 no 0.000 0 0
1 29 LEU QD 36 no 100.0 100.0 1.021 1.021 0.000 6 2 no 0.000 0 0
1 30 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 30 PHE QD 64 yes 95.0 92.5 3.015 3.258 0.243 3 0 yes 2.206 1 1
1 30 PHE QE 92 yes 95.0 93.7 1.603 1.712 0.109 2 0 yes 1.473 1 1
1 36 VAL QG 14 no 100.0 99.3 1.753 1.764 0.012 10 2 no 0.336 0 0
1 38 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 PRO QB 91 no 95.0 100.0 0.246 0.246 0.000 2 0 no 0.000 0 0
1 39 PRO QG 117 no 100.0 99.3 0.245 0.246 0.002 1 0 no 0.179 0 0
1 40 VAL QG 22 no 100.0 100.0 1.358 1.358 0.000 9 2 no 0.000 0 0
1 41 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QB 63 no 60.0 99.9 0.058 0.058 0.000 3 0 no 0.027 0 0
1 44 PRO QD 62 no 100.0 100.0 0.615 0.615 0.000 3 0 no 0.052 0 0
1 46 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 88 no 100.0 100.0 0.223 0.223 0.000 2 0 no 0.000 0 0
1 55 TYR QD 104 no 65.0 45.6 0.918 2.014 1.096 2 1 yes 1.926 7 7
1 55 TYR QE 54 no 65.0 54.8 1.961 3.578 1.618 4 3 yes 1.746 11 13
1 59 LEU QD 18 no 95.0 100.0 0.267 0.267 0.000 9 1 no 0.000 0 0
1 61 LEU QD 16 no 100.0 100.0 1.756 1.756 0.000 10 4 no 0.000 0 0
1 62 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 63 LEU QD 34 no 60.0 100.0 0.417 0.417 0.000 7 3 no 0.000 0 0
1 65 VAL QG 8 no 100.0 98.9 1.123 1.135 0.012 12 5 no 0.497 0 0
1 69 GLN QE 61 no 100.0 99.4 1.118 1.125 0.007 3 0 no 0.200 0 0
1 71 VAL QG 2 no 100.0 100.0 0.362 0.362 0.000 16 3 no 0.000 0 0
1 74 VAL QG 28 no 55.0 100.0 0.253 0.253 0.000 8 4 no 0.000 0 0
1 80 PHE QD 42 no 80.0 72.4 3.347 4.621 1.274 5 1 yes 2.078 8 12
1 82 PHE QD 50 no 95.0 95.1 11.375 11.959 0.584 4 1 yes 2.343 3 3
1 82 PHE QE 103 no 95.0 94.5 4.870 5.151 0.281 2 1 yes 1.902 2 2
1 86 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 95 VAL QG 24 no 100.0 100.0 0.792 0.792 0.000 9 3 no 0.000 0 0
1 97 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 97 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 99 ASP QB 49 no 65.0 86.0 0.610 0.709 0.100 4 1 yes 1.411 1 1
1 101 PHE QD 48 no 80.0 88.6 4.950 5.586 0.636 4 1 yes 1.675 7 8
1 101 PHE QE 70 no 80.0 100.0 4.358 4.358 0.000 3 2 no 0.000 0 0
1 103 PHE QE 53 yes 75.0 45.1 0.947 2.097 1.150 4 3 yes 1.088 2 6
1 109 VAL QG 4 no 100.0 100.0 1.329 1.329 0.000 14 2 no 0.000 0 0
1 110 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 115 LEU QD 21 no 100.0 100.0 2.544 2.544 0.000 9 2 no 0.000 0 0
1 117 GLY QA 44 no 100.0 81.5 0.001 0.001 0.000 5 2 no 0.092 0 0
1 121 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 122 HIS QB 87 no 5.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 124 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
2 4 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 PRO QD 60 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.108 0 0
2 4 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 VAL QG 31 no 100.0 50.2 2.255 4.493 2.238 8 6 yes 2.394 12 19
2 11 VAL QG 9 no 100.0 98.8 0.263 0.266 0.003 12 7 no 0.252 0 0
2 12 GLN QB 85 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
2 13 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
2 14 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
2 14 TYR QD 102 no 40.0 3.2 0.050 1.568 1.518 2 1 yes 2.449 8 10
2 14 TYR QE 101 no 60.0 42.7 1.166 2.731 1.565 2 1 yes 2.469 8 9
2 15 VAL QG 5 no 100.0 97.5 2.442 2.505 0.063 14 3 no 0.673 0 2
2 18 LEU QB 82 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.176 0 0
2 18 LEU QD 29 no 85.0 60.8 5.988 9.849 3.861 8 5 yes 2.472 22 24
2 19 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
2 21 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 23 LEU QD 25 no 75.0 100.0 0.264 0.264 0.000 8 1 no 0.000 0 0
2 25 GLY QA 59 no 100.0 100.0 0.364 0.364 0.000 3 0 no 0.000 0 0
2 27 VAL QG 11 no 90.0 100.0 1.231 1.231 0.000 10 1 no 0.000 0 0
2 29 LEU QD 35 no 100.0 100.0 1.038 1.038 0.000 6 2 no 0.000 0 0
2 30 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
2 30 PHE QD 58 yes 90.0 87.2 2.540 2.912 0.372 3 0 yes 1.964 2 2
2 30 PHE QE 79 yes 90.0 82.6 1.017 1.231 0.214 2 0 yes 1.639 2 2
2 36 VAL QG 13 no 100.0 99.3 1.817 1.830 0.013 10 2 no 0.413 0 0
2 38 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 39 PRO QB 78 no 85.0 100.0 0.265 0.265 0.000 2 0 no 0.000 0 0
2 39 PRO QG 111 no 100.0 98.6 0.341 0.346 0.005 1 0 no 0.194 0 0
2 40 VAL QG 20 no 100.0 100.0 1.313 1.313 0.000 9 2 no 0.000 0 0
2 41 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 PRO QB 57 no 60.0 99.5 0.054 0.055 0.000 3 0 no 0.058 0 0
2 44 PRO QD 56 no 100.0 99.9 0.635 0.635 0.000 3 0 no 0.073 0 0
2 46 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 GLY QA 75 no 100.0 100.0 0.151 0.151 0.000 2 0 no 0.000 0 0
2 55 TYR QD 100 no 55.0 0.6 0.011 1.630 1.619 2 1 yes 2.082 9 9
2 55 TYR QE 52 no 55.0 22.1 0.718 3.246 2.528 4 3 yes 2.231 15 16
2 59 LEU QD 17 no 95.0 100.0 0.378 0.378 0.000 9 1 no 0.000 0 0
2 61 LEU QD 15 no 100.0 100.0 2.166 2.166 0.000 10 4 no 0.000 0 0
2 62 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 63 LEU QD 33 no 50.0 100.0 0.386 0.386 0.000 7 3 no 0.000 0 0
2 65 VAL QG 7 no 100.0 100.0 1.082 1.082 0.000 12 5 no 0.000 0 0
2 69 GLN QE 55 no 100.0 99.6 1.129 1.133 0.004 3 0 no 0.125 0 0
2 71 VAL QG 1 no 100.0 100.0 0.364 0.364 0.000 16 3 no 0.000 0 0
2 74 VAL QG 27 no 55.0 100.0 0.396 0.396 0.000 8 4 no 0.000 0 0
2 80 PHE QD 40 no 90.0 90.2 4.723 5.237 0.514 5 1 yes 1.623 4 5
2 82 PHE QD 47 no 100.0 100.0 11.797 11.797 0.001 4 1 no 0.092 0 0
2 82 PHE QE 99 no 100.0 100.0 5.288 5.288 0.000 2 1 no 0.084 0 0
2 86 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 95 VAL QG 23 no 100.0 100.0 0.816 0.816 0.000 9 3 no 0.000 0 0
2 97 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 97 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 97 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 99 ASP QB 46 no 35.0 100.0 0.317 0.317 0.000 4 1 no 0.021 0 0
2 101 PHE QD 45 no 80.0 94.6 4.916 5.198 0.283 4 1 yes 1.147 2 6
2 101 PHE QE 69 no 80.0 99.8 5.632 5.643 0.011 3 2 no 0.356 0 0
2 103 PHE QE 51 no 70.0 54.5 1.216 2.230 1.014 4 3 no 0.907 0 12
2 109 VAL QG 3 no 100.0 100.0 1.773 1.773 0.000 14 2 no 0.000 0 0
2 110 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 115 LEU QD 19 no 100.0 100.0 2.796 2.796 0.000 9 2 no 0.000 0 0
2 117 GLY QA 43 no 5.0 56.9 0.001 0.002 0.001 5 2 no 0.116 0 0
2 121 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 122 HIS QB 74 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 124 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
stop_
save_
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