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 |
|
|
442348 |
2kcj   |
16082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 36.3
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 13.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.756
_Stereo_assign_list.Total_e_high_states 262.897
_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 MET QB 83 no 100.0 100.0 1.038 1.038 0.000 2 0 no 0.000 0 0
1 10 GLU QB 61 no 90.0 89.6 0.005 0.006 0.001 4 2 no 0.234 0 0
1 11 GLY QA 71 yes 100.0 95.7 3.025 3.162 0.137 3 1 no 0.031 0 0
1 12 VAL QG 2 yes 95.0 93.2 18.703 20.073 1.370 14 3 yes 2.061 7 8
1 13 LEU QB 14 no 100.0 100.0 0.942 0.942 0.000 8 2 no 0.000 0 0
1 13 LEU QD 4 no 100.0 99.9 15.931 15.953 0.023 12 2 no 0.172 0 0
1 14 TYR QB 60 no 65.0 75.2 0.626 0.832 0.206 4 2 no 0.188 0 0
1 15 LYS QB 69 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.157 0 0
1 15 LYS QD 96 yes 95.0 99.1 0.217 0.219 0.002 1 0 no 0.174 0 0
1 18 ASN QB 95 yes 95.0 93.4 0.156 0.167 0.011 1 0 no 0.419 0 0
1 19 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 LEU QB 11 yes 100.0 100.0 1.216 1.216 0.000 8 0 no 0.024 0 0
1 20 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLN QB 51 yes 100.0 100.0 1.132 1.133 0.000 4 0 no 0.042 0 0
1 24 GLN QE 82 no 100.0 100.0 1.441 1.442 0.000 2 0 no 0.048 0 0
1 24 GLN QG 81 no 65.0 38.3 0.097 0.253 0.156 2 0 no 0.870 0 8
1 25 PRO QB 39 yes 100.0 76.5 0.774 1.012 0.238 5 2 no 0.331 0 0
1 26 ARG QD 80 no 85.0 65.8 0.062 0.094 0.032 2 0 no 0.461 0 0
1 28 PHE QB 22 yes 100.0 100.0 0.744 0.744 0.000 7 1 no 0.000 0 0
1 29 VAL QG 15 no 100.0 100.0 20.711 20.717 0.007 8 3 no 0.234 0 0
1 30 LEU QB 21 no 100.0 99.6 0.940 0.944 0.004 7 1 no 0.127 0 0
1 31 ASP QB 85 no 75.0 100.0 0.071 0.071 0.000 2 1 no 0.000 0 0
1 32 ASN QB 68 no 65.0 23.3 0.017 0.071 0.055 3 0 no 0.327 0 0
1 34 ILE QG 33 no 100.0 100.0 1.541 1.541 0.000 5 0 no 0.000 0 0
1 35 LEU QB 38 yes 100.0 100.0 2.772 2.773 0.001 5 2 no 0.053 0 0
1 35 LEU QD 1 no 100.0 96.9 23.742 24.493 0.751 16 4 no 0.164 0 0
1 36 SER QB 50 no 60.0 54.7 0.180 0.330 0.149 4 0 no 0.721 0 6
1 37 TYR QB 49 no 100.0 91.9 0.004 0.004 0.000 4 0 no 0.129 0 0
1 38 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 GLN QB 17 no 100.0 99.9 0.759 0.760 0.001 7 0 no 0.102 0 0
1 41 GLN QG 79 no 30.0 69.2 0.050 0.072 0.022 2 0 no 0.627 0 1
1 42 ASP QB 32 no 100.0 99.9 0.629 0.630 0.001 5 0 no 0.078 0 0
1 43 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 3 no 100.0 100.0 18.080 18.083 0.003 13 1 no 0.080 0 0
1 46 LYS QD 35 yes 100.0 36.2 0.253 0.697 0.445 5 1 no 0.220 0 0
1 46 LYS QG 56 yes 100.0 99.8 2.905 2.910 0.005 4 1 no 0.111 0 0
1 48 SER QB 48 no 60.0 57.7 0.760 1.319 0.558 4 0 yes 1.094 4 11
1 49 LYS QB 37 no 100.0 99.7 2.303 2.310 0.007 5 2 no 0.201 0 0
1 49 LYS QD 72 no 45.0 20.2 0.001 0.005 0.004 3 2 no 0.201 0 0
1 51 SER QB 28 yes 75.0 87.8 1.023 1.166 0.142 6 0 no 0.773 0 5
1 52 ILE QG 31 no 100.0 100.0 0.993 0.993 0.000 5 0 no 0.017 0 0
1 53 LYS QB 24 no 100.0 98.0 0.976 0.996 0.020 7 3 no 0.456 0 0
1 53 LYS QD 101 no 90.0 98.5 1.342 1.362 0.020 1 1 no 0.456 0 0
1 53 LYS QG 67 no 5.0 95.3 0.002 0.002 0.000 3 0 no 0.032 0 0
1 54 MET QB 77 no 100.0 98.2 0.061 0.062 0.001 2 0 no 0.266 0 0
1 54 MET QG 84 no 50.0 36.1 0.038 0.105 0.067 2 1 no 0.502 0 1
1 56 VAL QG 8 yes 100.0 92.7 14.144 15.253 1.109 9 4 no 0.085 0 0
1 57 CYS QB 66 yes 80.0 63.3 1.333 2.108 0.775 3 0 yes 1.360 9 12
1 58 GLU QB 55 no 5.0 12.4 0.071 0.576 0.505 4 1 yes 1.769 3 6
1 59 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 LYS QB 59 yes 100.0 100.0 1.072 1.072 0.000 4 2 no 0.026 0 0
1 60 LYS QD 70 no 85.0 56.2 0.762 1.354 0.592 3 1 yes 1.454 4 7
1 60 LYS QG 76 no 90.0 92.5 0.044 0.048 0.004 2 0 no 0.161 0 0
1 61 VAL QG 54 yes 100.0 97.6 3.060 3.136 0.076 4 1 no 0.071 0 0
1 62 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 ASN QB 47 no 50.0 83.9 0.028 0.034 0.005 4 0 no 0.202 0 0
1 68 ARG QB 75 no 50.0 0.8 0.001 0.116 0.115 2 0 no 0.548 0 4
1 68 ARG QD 92 no 40.0 3.5 0.009 0.263 0.253 1 0 yes 1.014 1 7
1 68 ARG QG 91 no 50.0 18.3 0.270 1.475 1.205 1 0 yes 1.837 10 10
1 69 MET QG 40 yes 95.0 33.1 0.928 2.801 1.873 5 3 yes 1.196 1 1
1 70 GLU QB 58 yes 100.0 88.1 4.834 5.489 0.655 4 2 no 0.026 0 0
1 71 LEU QB 23 no 100.0 58.5 0.518 0.885 0.367 7 2 no 0.113 0 0
1 71 LEU QD 12 no 100.0 96.0 12.676 13.210 0.533 8 1 yes 1.016 1 13
1 72 ILE QG 74 yes 100.0 100.0 0.196 0.196 0.000 2 0 no 0.000 0 0
1 73 ILE QG 63 yes 100.0 96.4 0.914 0.948 0.034 3 0 no 0.237 0 0
1 74 PRO QB 30 no 100.0 99.7 1.195 1.199 0.004 6 2 no 0.085 0 0
1 74 PRO QD 9 yes 100.0 99.9 3.531 3.534 0.003 9 5 no 0.098 0 0
1 74 PRO QG 62 no 100.0 100.0 0.518 0.518 0.000 4 3 no 0.000 0 0
1 76 GLU QB 27 no 100.0 100.0 1.459 1.459 0.000 6 0 no 0.000 0 0
1 76 GLU QG 46 no 95.0 69.8 0.013 0.019 0.006 4 0 no 0.215 0 0
1 77 GLN QB 10 yes 95.0 87.8 0.462 0.526 0.064 8 0 yes 1.070 1 1
1 77 GLN QE 100 yes 100.0 87.8 0.689 0.785 0.096 1 1 no 0.707 0 4
1 77 GLN QG 99 no 70.0 24.9 0.260 1.045 0.785 1 1 no 0.707 0 4
1 78 HIS QB 73 no 100.0 98.8 0.045 0.046 0.001 2 0 no 0.062 0 0
1 79 PHE QB 36 yes 100.0 100.0 0.861 0.861 0.000 5 2 no 0.000 0 0
1 80 TYR QB 45 no 100.0 96.9 0.046 0.047 0.001 4 0 no 0.395 0 0
1 81 MET QB 44 yes 100.0 99.7 0.538 0.539 0.002 4 0 no 0.100 0 0
1 81 MET QG 34 no 70.0 69.4 0.520 0.749 0.229 5 1 yes 0.955 0 20
1 82 LYS QB 57 no 100.0 37.9 0.506 1.338 0.832 4 2 yes 1.373 9 13
1 85 ASN QB 43 yes 95.0 91.0 0.438 0.481 0.043 4 0 no 0.757 0 2
1 85 ASN QD 90 yes 95.0 82.0 0.540 0.659 0.119 1 0 yes 1.541 1 1
1 88 GLU QB 6 yes 100.0 99.7 1.739 1.744 0.005 9 0 no 0.091 0 0
1 88 GLU QG 89 yes 100.0 100.0 0.321 0.321 0.000 1 0 no 0.000 0 0
1 89 ARG QB 26 yes 100.0 99.3 1.338 1.348 0.010 6 0 no 0.141 0 0
1 90 GLN QE 98 yes 100.0 100.0 0.233 0.233 0.000 1 1 no 0.000 0 0
1 91 ARG QB 16 no 100.0 99.9 2.066 2.068 0.002 7 0 no 0.095 0 0
1 91 ARG QG 42 no 100.0 100.0 2.542 2.543 0.000 4 0 no 0.042 0 0
1 92 TRP QB 20 no 100.0 100.0 2.643 2.643 0.000 7 1 no 0.000 0 0
1 93 LEU QB 19 yes 100.0 99.5 0.372 0.374 0.002 7 1 no 0.070 0 0
1 93 LEU QD 7 no 100.0 99.9 11.836 11.849 0.013 9 4 no 0.257 0 0
1 94 VAL QG 18 no 100.0 98.4 14.878 15.114 0.237 7 1 no 0.075 0 0
1 96 LEU QB 13 no 100.0 99.9 2.971 2.974 0.003 8 2 no 0.102 0 0
1 96 LEU QD 5 yes 100.0 99.6 20.111 20.184 0.073 11 3 no 0.502 0 1
1 97 GLY QA 88 yes 100.0 100.0 1.255 1.255 0.000 1 0 no 0.016 0 0
1 100 LYS QB 25 yes 100.0 97.5 0.481 0.493 0.012 6 0 no 0.134 0 0
1 100 LYS QD 87 no 50.0 65.1 0.282 0.434 0.151 1 0 yes 1.083 1 4
1 100 LYS QE 97 yes 75.0 55.4 0.143 0.258 0.115 1 1 no 0.571 0 5
1 100 LYS QG 53 no 40.0 31.9 0.172 0.539 0.367 4 1 no 0.878 0 14
1 103 LEU QB 52 no 90.0 97.3 0.023 0.024 0.001 4 1 no 0.468 0 0
1 103 LEU QD 29 no 100.0 100.0 4.838 4.840 0.002 6 1 no 0.149 0 0
1 105 ASP QB 41 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ARG QB 86 yes 85.0 79.9 0.150 0.188 0.038 1 0 no 0.509 0 2
stop_
save_
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