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 |
|
|
412864 |
2bye   |
6624 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2bye
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.243
_Stereo_assign_list.Total_e_high_states 77.760
_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 7 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 LEU QD 35 no 30.0 99.9 0.032 0.032 0.000 7 4 no 0.019 0 0
1 10 HIS QB 19 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.147 0 0
1 11 ARG QG 40 no 20.0 0.0 0.000 0.059 0.059 6 0 no 0.253 0 0
1 12 VAL QG 34 no 100.0 100.0 14.263 14.265 0.002 7 3 no 0.090 0 0
1 14 VAL QG 71 no 100.0 99.1 2.555 2.579 0.024 3 0 no 0.186 0 0
1 15 HIS QB 22 no 25.0 42.9 0.011 0.025 0.014 10 4 no 0.193 0 0
1 16 GLY QA 51 yes 100.0 99.7 0.203 0.203 0.001 5 2 no 0.057 0 0
1 17 VAL QG 8 no 100.0 100.0 2.492 2.494 0.001 15 4 no 0.069 0 0
1 18 PRO QB 75 no 30.0 86.8 0.001 0.002 0.000 3 2 no 0.108 0 0
1 18 PRO QD 13 no 75.0 98.9 0.215 0.217 0.002 14 6 no 0.090 0 0
1 18 PRO QG 73 no 95.0 94.2 0.025 0.026 0.002 3 1 no 0.215 0 0
1 19 GLY QA 36 yes 100.0 95.8 0.370 0.386 0.016 7 5 no 0.171 0 0
1 20 PRO QB 99 no 100.0 100.0 0.003 0.003 0.000 2 2 no 0.072 0 0
1 20 PRO QD 26 no 90.0 70.1 0.026 0.037 0.011 9 5 no 0.093 0 0
1 20 PRO QG 74 no 100.0 96.5 0.029 0.030 0.001 3 2 no 0.208 0 0
1 21 GLU QB 60 no 100.0 48.2 0.006 0.013 0.007 4 0 no 0.154 0 0
1 21 GLU QG 48 no 60.0 99.6 0.060 0.060 0.000 5 0 no 0.048 0 0
1 22 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QG 47 no 100.0 80.2 0.788 0.983 0.195 5 0 no 0.458 0 0
1 23 PHE QB 46 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.002 0 0
1 25 VAL QG 11 no 100.0 100.0 11.736 11.737 0.001 14 0 no 0.066 0 0
1 26 PHE QB 10 no 100.0 100.0 0.039 0.039 0.000 15 7 no 0.249 0 0
1 29 ASN QD 70 no 100.0 100.0 0.011 0.011 0.000 3 0 no 0.253 0 0
1 30 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 95 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 33 LYS QD 94 no 90.0 98.5 0.426 0.432 0.007 2 0 no 0.168 0 0
1 33 LYS QG 28 no 75.0 81.0 0.134 0.165 0.031 8 0 no 0.182 0 0
1 35 LYS QB 45 no 85.0 100.0 0.996 0.996 0.000 5 0 no 0.007 0 0
1 36 GLN QB 23 no 90.0 99.6 0.522 0.524 0.002 9 0 no 0.072 0 0
1 36 GLN QE 77 no 100.0 49.4 0.001 0.001 0.001 3 3 no 0.053 0 0
1 36 GLN QG 76 no 100.0 0.0 0.000 0.001 0.001 3 3 no 0.053 0 0
1 37 LEU QB 21 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.018 0 0
1 37 LEU QD 1 no 100.0 94.7 3.555 3.755 0.199 30 15 no 0.449 0 0
1 38 LEU QB 18 no 40.0 65.1 0.020 0.031 0.011 11 4 no 0.160 0 0
1 38 LEU QD 2 no 100.0 98.5 4.109 4.172 0.063 25 9 no 0.299 0 0
1 39 GLN QB 50 no 65.0 58.0 0.240 0.413 0.173 5 2 no 0.449 0 0
1 39 GLN QG 24 no 100.0 98.0 6.785 6.925 0.140 9 2 no 0.327 0 0
1 40 GLN QE 6 no 95.0 82.0 0.323 0.394 0.071 18 8 no 0.249 0 0
1 40 GLN QG 12 no 45.0 4.2 0.000 0.004 0.004 14 6 no 0.077 0 0
1 41 ILE QG 39 no 85.0 80.8 0.012 0.015 0.003 6 0 no 0.092 0 0
1 42 LEU QB 16 no 65.0 62.8 0.162 0.258 0.096 11 3 no 0.355 0 0
1 42 LEU QD 4 no 100.0 91.2 1.395 1.531 0.135 21 5 no 0.362 0 0
1 44 ASN QD 69 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.179 0 0
1 45 GLU QB 68 no 100.0 98.7 1.461 1.481 0.020 3 0 no 0.205 0 0
1 46 GLN QB 59 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.444 0 0
1 47 ASP QB 58 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.133 0 0
1 48 ILE QG 44 no 90.0 95.2 0.086 0.090 0.004 5 0 no 0.250 0 0
1 49 LYS QB 93 no 0.0 0.0 0.000 0.017 0.017 2 0 no 0.211 0 0
1 50 PRO QB 49 no 100.0 38.2 0.026 0.069 0.042 5 2 no 0.234 0 0
1 50 PRO QD 15 no 100.0 83.1 0.310 0.373 0.063 12 2 no 0.241 0 0
1 54 ASP QB 57 no 100.0 93.1 0.652 0.700 0.048 4 0 no 0.383 0 0
1 55 TYR QB 9 no 100.0 28.7 0.007 0.026 0.019 15 7 no 0.233 0 0
1 57 LEU QB 17 no 85.0 100.0 0.039 0.039 0.000 11 4 no 0.000 0 0
1 57 LEU QD 5 no 100.0 95.7 3.581 3.741 0.160 18 4 no 0.355 0 0
1 58 MET QB 33 no 10.0 50.0 0.002 0.004 0.002 7 0 no 0.110 0 0
1 58 MET QG 43 no 75.0 99.7 1.380 1.384 0.004 5 0 no 0.162 0 0
1 59 GLU QG 92 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.204 0 0
1 60 GLU QG 67 no 20.0 94.4 0.034 0.036 0.002 3 0 no 0.156 0 0
1 61 LYS QB 56 no 55.0 67.4 0.046 0.068 0.022 4 0 no 0.257 0 0
1 64 ILE QG 38 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.196 0 0
1 65 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 66 LYS QB 90 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 89 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.170 0 0
1 69 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QB 87 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.341 0 0
1 73 LYS QB 86 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.176 0 0
1 78 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 ILE QG 42 no 85.0 100.0 0.094 0.094 0.000 5 0 no 0.016 0 0
1 81 GLY QA 32 yes 100.0 100.0 0.590 0.590 0.000 7 0 no 0.000 0 0
1 82 PRO QB 61 no 100.0 100.0 0.004 0.004 0.000 4 1 no 0.138 0 0
1 82 PRO QD 98 no 100.0 52.1 0.055 0.105 0.050 2 1 no 0.330 0 0
1 83 GLU QB 85 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.140 0 0
1 83 GLU QG 55 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.181 0 0
1 84 GLU QG 37 no 15.0 85.8 0.058 0.068 0.010 6 0 no 0.180 0 0
1 85 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QG 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 86 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 87 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 88 GLN QG 41 no 100.0 92.9 0.421 0.453 0.032 5 0 no 0.408 0 0
1 89 ILE QG 27 no 100.0 1.3 0.001 0.042 0.041 8 0 no 0.217 0 0
1 90 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 90 LEU QD 14 no 60.0 99.2 0.898 0.905 0.007 13 2 no 0.107 0 0
1 93 TRP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 95 PRO QD 82 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.265 0 0
1 97 GLU QB 81 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 98 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 MET QB 64 no 15.0 99.0 0.188 0.190 0.002 3 0 no 0.191 0 0
1 102 ARG QB 79 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.116 0 0
1 102 ARG QG 72 no 45.0 98.6 0.169 0.171 0.002 3 1 no 0.139 0 0
1 103 ILE QG 31 no 95.0 0.0 0.000 0.000 0.000 7 0 no 0.025 0 0
1 104 VAL QG 7 no 70.0 85.9 1.408 1.640 0.231 18 9 no 0.408 0 0
1 105 LEU QB 25 no 100.0 97.7 0.982 1.006 0.024 9 3 no 0.194 0 0
1 105 LEU QD 3 no 100.0 99.6 10.878 10.918 0.040 22 10 no 0.251 0 0
1 106 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 106 LYS QE 30 no 20.0 96.9 0.066 0.068 0.002 8 3 no 0.162 0 0
1 108 GLN QB 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.090 0 0
1 109 GLN QB 63 no 90.0 97.2 0.529 0.544 0.015 3 0 no 0.368 0 0
1 110 GLU QB 78 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.160 0 0
stop_
save_
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