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 |
|
|
405662 |
1x6b   |
10241 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x6b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 40.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.105
_Stereo_assign_list.Total_e_high_states 307.154
_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 9 GLN QB 75 no 55.0 12.6 0.009 0.071 0.062 1 1 no 0.417 0 0
1 9 GLN QE 74 yes 95.0 99.9 0.573 0.573 0.000 1 0 no 0.085 0 0
1 9 GLN QG 71 no 85.0 64.0 0.045 0.071 0.025 3 1 no 0.417 0 0
1 11 LEU QB 72 no 65.0 98.3 0.492 0.500 0.009 3 2 no 0.417 0 0
1 11 LEU QD 61 no 65.0 68.3 0.428 0.628 0.199 5 2 yes 1.059 1 7
1 14 LYS QB 60 no 50.0 7.6 0.052 0.685 0.633 5 1 yes 1.026 1 9
1 14 LYS QG 58 no 75.0 27.3 0.019 0.071 0.051 5 0 no 0.602 0 4
1 16 ASP QB 57 yes 100.0 99.6 0.541 0.543 0.002 5 0 no 0.081 0 0
1 17 LEU QD 22 no 90.0 92.8 6.108 6.580 0.473 14 5 yes 1.872 3 6
1 18 PRO QB 42 no 90.0 89.3 0.074 0.083 0.009 8 1 no 0.410 0 0
1 18 PRO QD 35 no 100.0 99.7 1.602 1.607 0.004 10 4 no 0.000 0 0
1 18 PRO QG 50 no 100.0 96.2 1.741 1.809 0.068 7 4 no 0.012 0 0
1 19 GLN QB 51 yes 100.0 100.0 1.047 1.047 0.000 6 0 no 0.085 0 0
1 19 GLN QE 63 no 100.0 99.0 0.865 0.874 0.009 5 4 no 0.004 0 0
1 19 GLN QG 27 yes 100.0 100.0 0.245 0.245 0.000 12 4 no 0.022 0 0
1 20 VAL QG 5 no 100.0 100.0 25.227 25.229 0.002 31 2 no 0.095 0 0
1 22 ILE QG 12 no 100.0 99.9 2.189 2.190 0.002 19 12 no 0.075 0 0
1 24 LYS QB 56 no 100.0 98.2 0.027 0.027 0.000 5 0 no 0.407 0 0
1 24 LYS QE 49 no 55.0 96.5 0.123 0.128 0.005 7 0 no 0.167 0 0
1 26 PHE QB 9 no 100.0 65.8 3.510 5.333 1.824 22 7 no 0.069 0 0
1 27 PHE QB 48 yes 100.0 100.0 1.449 1.450 0.000 7 0 no 0.030 0 0
1 29 LYS QB 38 no 90.0 88.2 1.143 1.295 0.152 9 0 yes 1.204 2 2
1 30 GLN QB 43 yes 100.0 100.0 1.510 1.510 0.000 8 2 no 0.000 0 0
1 30 GLN QG 55 yes 95.0 99.4 0.227 0.229 0.001 5 0 no 0.123 0 0
1 32 ASP QB 47 no 55.0 37.6 0.254 0.675 0.421 7 0 no 0.937 0 9
1 33 GLU QG 8 no 100.0 61.8 1.331 2.153 0.822 22 6 no 0.093 0 0
1 34 VAL QG 3 no 100.0 97.6 35.352 36.221 0.869 35 12 no 0.438 0 0
1 36 LEU QB 11 yes 100.0 100.0 1.913 1.914 0.000 19 11 no 0.312 0 0
1 36 LEU QD 2 no 100.0 98.3 26.834 27.305 0.471 38 24 no 0.521 0 1
1 37 GLN QB 54 yes 100.0 100.0 0.116 0.116 0.000 5 0 no 0.011 0 0
1 37 GLN QE 70 no 25.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 38 GLN QB 30 yes 100.0 99.7 1.774 1.779 0.005 11 1 no 0.092 0 0
1 38 GLN QE 59 no 100.0 100.0 1.633 1.633 0.000 5 1 no 0.011 0 0
1 40 ASP QB 7 no 100.0 100.0 2.086 2.086 0.000 23 11 no 0.132 0 0
1 41 VAL QG 26 no 100.0 100.0 7.696 7.696 0.000 12 0 no 0.082 0 0
1 42 VAL QG 1 no 100.0 99.3 56.132 56.525 0.393 40 13 no 0.100 0 0
1 43 LEU QB 41 no 100.0 94.8 0.016 0.017 0.001 9 3 no 0.133 0 0
1 43 LEU QD 36 no 100.0 99.9 5.656 5.663 0.006 10 5 no 0.119 0 0
1 44 VAL QG 4 no 100.0 100.0 34.471 34.472 0.001 33 9 no 0.042 0 0
1 45 LEU QD 14 no 100.0 100.0 9.765 9.766 0.001 17 3 no 0.052 0 0
1 46 GLN QB 40 yes 100.0 100.0 0.456 0.456 0.000 9 3 no 0.008 0 0
1 46 GLN QE 73 no 95.0 50.7 0.000 0.001 0.000 1 0 no 0.129 0 0
1 46 GLN QG 46 no 100.0 100.0 1.593 1.593 0.000 7 0 no 0.006 0 0
1 47 GLN QB 44 no 100.0 99.9 1.536 1.538 0.002 8 3 no 0.086 0 0
1 47 GLN QE 62 no 95.0 91.8 0.021 0.023 0.002 5 3 no 0.193 0 0
1 48 GLU QB 33 no 100.0 99.3 0.017 0.017 0.000 10 2 no 0.025 0 0
1 49 ASP QB 68 yes 90.0 84.2 0.325 0.385 0.061 4 0 no 0.539 0 2
1 50 GLY QA 69 yes 100.0 99.9 0.107 0.107 0.000 3 0 no 0.043 0 0
1 51 TRP QB 16 yes 100.0 100.0 2.532 2.533 0.000 16 2 no 0.039 0 0
1 52 LEU QB 25 yes 100.0 100.0 1.641 1.641 0.000 13 4 no 0.018 0 0
1 52 LEU QD 6 no 100.0 91.4 25.010 27.375 2.364 30 13 no 0.193 0 0
1 53 TYR QB 18 yes 100.0 100.0 0.138 0.138 0.000 15 3 no 0.000 0 0
1 54 GLY QA 19 no 100.0 100.0 3.289 3.289 0.000 15 4 no 0.041 0 0
1 55 GLU QB 67 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.266 0 0
1 55 GLU QG 21 yes 100.0 84.7 0.784 0.926 0.142 14 4 no 0.073 0 0
1 56 ARG QB 10 yes 100.0 99.8 0.969 0.971 0.002 20 10 no 0.101 0 0
1 56 ARG QD 15 yes 90.0 91.1 4.027 4.420 0.394 17 14 no 0.438 0 0
1 57 LEU QD 17 yes 85.0 82.7 2.752 3.328 0.576 15 2 yes 1.664 6 6
1 58 ARG QB 28 no 100.0 40.5 0.002 0.004 0.002 12 5 no 0.129 0 0
1 58 ARG QD 53 yes 90.0 98.6 0.366 0.372 0.005 6 5 no 0.249 0 0
1 59 ASP QB 66 yes 95.0 94.9 0.460 0.484 0.025 4 0 no 0.701 0 1
1 60 GLY QA 52 yes 100.0 99.9 0.443 0.443 0.001 6 4 no 0.073 0 0
1 61 GLU QG 32 no 70.0 1.8 0.005 0.289 0.284 10 2 yes 1.056 4 6
1 63 GLY QA 20 yes 100.0 100.0 2.192 2.192 0.000 14 3 no 0.034 0 0
1 64 TRP QB 13 yes 100.0 100.0 1.947 1.947 0.000 18 4 no 0.054 0 0
1 65 PHE QB 34 yes 100.0 99.9 0.995 0.996 0.001 10 4 no 0.062 0 0
1 66 PRO QB 23 no 100.0 88.0 3.902 4.433 0.531 13 1 no 0.354 0 0
1 66 PRO QG 37 no 100.0 100.0 2.258 2.258 0.000 9 0 no 0.073 0 0
1 67 GLU QB 39 yes 100.0 97.3 0.404 0.415 0.011 9 3 no 0.082 0 0
1 67 GLU QG 31 yes 100.0 99.7 1.731 1.737 0.005 11 4 no 0.104 0 0
1 69 PHE QB 24 yes 100.0 100.0 0.730 0.730 0.000 13 3 no 0.013 0 0
1 71 ARG QD 65 no 80.0 41.6 0.015 0.036 0.021 4 0 no 0.409 0 0
1 71 ARG QG 45 no 85.0 83.0 0.738 0.889 0.151 7 0 no 0.919 0 4
1 73 ILE QG 29 yes 100.0 100.0 0.376 0.377 0.000 11 0 no 0.022 0 0
1 74 SER QB 64 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.033 0 0
stop_
save_
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