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 |
|
|
610583 |
2nax   |
25953 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nax
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 27.7
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 31.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 82.611
_Stereo_assign_list.Total_e_high_states 234.176
_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 8 ARG QB 83 no 5.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 8 ARG QD 71 no 20.0 29.0 0.027 0.094 0.067 2 1 no 0.482 0 0
1 8 ARG QG 80 no 5.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 9 SER QB 79 no 75.0 50.4 0.020 0.039 0.019 1 0 no 0.290 0 0
1 10 ASN QB 67 no 60.0 38.9 1.529 3.927 2.398 3 1 yes 1.475 5 12
1 11 GLU QB 70 no 5.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 11 GLU QG 66 no 75.0 15.8 0.471 2.986 2.515 3 1 yes 1.994 4 11
1 12 LEU QB 34 no 70.0 57.6 0.088 0.153 0.065 8 3 no 0.820 0 1
1 12 LEU QD 39 no 65.0 1.9 0.054 2.806 2.753 7 4 yes 3.147 12 22
1 13 GLU QB 37 no 50.0 13.8 0.316 2.286 1.970 7 2 yes 2.898 12 18
1 13 GLU QG 78 no 75.0 32.1 0.016 0.050 0.034 1 0 no 0.432 0 0
1 14 ILE QG 46 no 85.0 66.5 1.555 2.338 0.784 6 1 yes 1.644 5 11
1 15 ARG QB 57 no 50.0 71.3 0.175 0.245 0.070 4 1 no 0.439 0 0
1 15 ARG QD 64 no 30.0 14.9 0.105 0.706 0.600 3 0 yes 1.775 3 11
1 17 LYS QB 23 no 100.0 97.1 0.842 0.867 0.025 10 3 no 0.365 0 0
1 17 LYS QE 31 no 65.0 42.1 0.283 0.673 0.390 8 1 yes 1.489 2 16
1 17 LYS QG 43 no 85.0 84.2 0.002 0.003 0.000 6 0 no 0.201 0 0
1 18 TYR QB 13 yes 100.0 93.4 1.940 2.076 0.136 15 3 no 0.386 0 0
1 19 VAL QG 12 yes 100.0 77.8 1.951 2.506 0.556 15 3 yes 1.005 1 16
1 20 VAL QG 15 no 65.0 19.7 0.968 4.913 3.945 15 6 yes 1.630 18 39
1 21 VAL QG 1 yes 100.0 97.7 46.026 47.101 1.075 52 23 yes 1.156 6 18
1 22 PRO QB 51 no 50.0 18.9 0.216 1.145 0.929 5 1 yes 0.801 0 20
1 22 PRO QD 26 yes 85.0 52.5 2.130 4.055 1.924 10 7 yes 1.154 4 15
1 23 GLU QB 69 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.271 0 0
1 25 SER QB 27 no 60.0 40.4 0.443 1.096 0.653 9 5 yes 1.147 5 17
1 26 GLN QG 77 no 85.0 67.0 0.064 0.096 0.032 1 0 no 0.808 0 3
1 27 ASP QB 42 no 20.0 68.6 0.022 0.033 0.010 6 0 no 0.234 0 0
1 28 MET QB 19 yes 100.0 69.3 0.650 0.938 0.289 14 6 no 0.460 0 0
1 28 MET QG 25 no 100.0 90.8 2.848 3.138 0.290 10 5 yes 1.584 1 4
1 30 PHE QB 68 no 55.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 31 LYS QB 65 no 45.0 47.2 0.063 0.133 0.070 3 1 no 0.684 0 3
1 31 LYS QD 76 no 25.0 22.8 0.007 0.030 0.023 1 0 no 0.528 0 1
1 31 LYS QE 72 no 60.0 60.8 0.138 0.227 0.089 2 2 no 0.684 0 3
1 31 LYS QG 50 no 75.0 30.6 0.136 0.445 0.309 5 1 yes 1.361 3 5
1 32 CYS QB 16 no 100.0 84.3 3.642 4.320 0.678 14 2 no 0.551 0 2
1 33 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 PRO QD 45 yes 75.0 72.9 0.374 0.513 0.139 6 1 no 0.568 0 4
1 34 ILE QG 29 no 40.0 53.3 0.013 0.024 0.011 8 0 no 0.626 0 1
1 35 CYS QB 28 yes 100.0 99.2 0.260 0.262 0.002 8 0 no 0.063 0 0
1 36 LYS QB 74 no 75.0 71.6 0.038 0.054 0.015 1 0 no 0.261 0 0
1 36 LYS QE 82 no 95.0 81.3 0.001 0.001 0.000 1 1 no 0.139 0 0
1 36 LYS QG 49 no 30.0 15.9 0.001 0.003 0.003 5 1 no 0.139 0 0
1 37 GLU QB 44 no 100.0 88.4 2.454 2.775 0.321 6 1 no 0.172 0 0
1 37 GLU QG 41 no 80.0 71.4 0.438 0.613 0.175 6 0 no 0.625 0 5
1 39 VAL QG 3 yes 85.0 33.0 5.511 16.703 11.193 28 6 yes 2.259 76 206
1 41 GLY QA 18 no 95.0 56.1 2.682 4.780 2.097 14 6 yes 1.042 1 16
1 42 VAL QG 6 no 70.0 15.0 1.609 10.731 9.122 21 11 yes 2.123 71 165
1 43 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 ASP QB 4 yes 100.0 67.7 4.284 6.331 2.046 21 5 yes 1.710 15 35
1 45 GLU QB 62 yes 100.0 87.0 0.298 0.342 0.045 3 0 no 0.381 0 0
1 45 GLU QG 40 no 100.0 99.2 1.675 1.688 0.014 6 0 no 0.236 0 0
1 46 GLU QB 61 no 35.0 1.0 0.003 0.324 0.320 3 0 no 0.935 0 9
1 46 GLU QG 60 no 55.0 31.0 0.009 0.030 0.021 3 0 no 0.326 0 0
1 47 SER QB 59 no 50.0 17.9 0.006 0.032 0.026 3 0 no 0.273 0 0
1 48 GLY QA 55 no 100.0 99.9 0.149 0.149 0.000 4 0 no 0.022 0 0
1 49 GLU QB 38 yes 100.0 93.3 0.435 0.466 0.031 7 4 no 0.011 0 0
1 49 GLU QG 58 no 95.0 53.5 0.187 0.349 0.162 3 0 no 0.570 0 7
1 50 TRP QB 17 no 100.0 100.0 0.430 0.430 0.000 14 4 no 0.037 0 0
1 51 VAL QG 2 yes 100.0 95.8 26.539 27.689 1.151 36 15 yes 1.159 8 18
1 52 TRP QB 7 yes 100.0 46.5 4.195 9.012 4.817 18 4 yes 1.989 29 34
1 53 LYS QB 33 yes 85.0 69.3 1.040 1.501 0.461 8 3 no 0.178 0 0
1 53 LYS QD 36 no 60.0 17.2 0.354 2.060 1.706 7 2 no 0.997 0 19
1 53 LYS QE 54 no 75.0 10.9 0.096 0.885 0.788 5 5 yes 1.333 1 2
1 53 LYS QG 21 yes 95.0 14.4 0.170 1.187 1.017 12 7 no 0.785 0 12
1 54 ASN QB 35 yes 100.0 98.9 2.010 2.032 0.022 8 4 no 0.439 0 0
1 54 ASN QD 24 yes 100.0 100.0 1.193 1.193 0.000 10 4 no 0.002 0 0
1 56 ILE QG 22 yes 100.0 74.7 3.785 5.065 1.280 11 4 no 0.239 0 0
1 57 GLU QB 30 yes 100.0 91.3 0.615 0.674 0.059 8 1 no 0.136 0 0
1 57 GLU QG 11 yes 100.0 15.2 0.563 3.706 3.143 15 2 yes 0.841 0 21
1 58 VAL QG 5 no 70.0 42.9 4.496 10.490 5.994 21 7 yes 2.003 73 138
1 59 ASN QB 32 yes 100.0 61.5 1.324 2.153 0.829 8 3 no 0.177 0 0
1 59 ASN QD 81 no 75.0 66.7 1.225 1.836 0.611 1 1 no 0.027 0 0
1 60 GLY QA 53 yes 100.0 100.0 3.027 3.027 0.000 5 4 no 0.044 0 0
1 61 LYS QB 56 no 100.0 100.0 1.230 1.230 0.000 4 1 no 0.044 0 0
1 61 LYS QG 48 no 100.0 100.0 0.430 0.430 0.000 5 0 no 0.045 0 0
1 62 TYR QB 52 no 100.0 84.1 1.357 1.612 0.256 5 2 no 0.571 0 5
1 63 PHE QB 8 no 100.0 57.6 4.933 8.563 3.629 18 5 no 0.193 0 0
1 64 HIS QB 14 no 100.0 99.6 3.439 3.454 0.015 15 6 no 0.107 0 0
1 65 SER QB 47 no 30.0 18.4 0.016 0.087 0.071 6 2 no 0.548 0 3
1 67 CYS QB 9 yes 100.0 99.0 0.917 0.926 0.009 17 4 no 0.107 0 0
1 68 TYR QB 10 no 65.0 2.7 0.196 7.212 7.016 16 2 yes 4.594 19 21
1 69 HIS QB 20 no 90.0 38.6 0.804 2.081 1.277 12 0 yes 1.272 7 34
1 70 GLU QB 73 no 50.0 47.1 0.015 0.032 0.017 1 0 no 0.440 0 0
stop_
save_
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