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 |
|
|
565664 |
2mc1   |
19423 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mc1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.564
_Stereo_assign_list.Total_e_high_states 188.234
_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 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASP QB 79 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.074 0 0
1 6 LEU QB 46 no 100.0 100.0 2.777 2.778 0.001 12 1 no 0.084 0 0
1 6 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 8 VAL QG 6 no 100.0 100.0 10.364 10.365 0.001 23 3 no 0.049 0 0
1 9 HIS QB 40 no 100.0 99.8 4.646 4.657 0.011 13 2 no 0.123 0 0
1 10 LEU QB 37 no 100.0 100.0 1.570 1.570 0.000 14 6 no 0.026 0 0
1 10 LEU QD 17 no 100.0 0.0 0.000 0.016 0.016 20 8 no 0.201 0 0
1 11 TRP QB 24 no 100.0 100.0 2.893 2.893 0.000 16 0 no 0.018 0 0
1 12 TYR QB 28 no 100.0 100.0 1.918 1.918 0.000 15 2 no 0.000 0 0
1 14 GLY QA 57 no 100.0 99.9 1.444 1.445 0.001 11 3 no 0.082 0 0
1 15 PRO QD 88 no 100.0 99.3 0.457 0.460 0.003 4 2 no 0.107 0 0
1 15 PRO QG 99 no 30.0 100.0 0.135 0.135 0.000 2 1 no 0.007 0 0
1 16 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 MET QG 78 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.061 0 0
1 17 GLU QB 77 no 100.0 100.0 3.285 3.287 0.001 6 0 no 0.094 0 0
1 17 GLU QG 34 no 100.0 99.8 2.037 2.041 0.003 14 2 no 0.092 0 0
1 18 ARG QB 81 no 100.0 100.0 0.681 0.681 0.000 5 0 no 0.031 0 0
1 18 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLY QA 11 no 100.0 99.7 0.778 0.780 0.003 21 5 no 0.120 0 0
1 22 GLU QG 4 no 100.0 98.7 2.540 2.572 0.032 24 5 no 0.207 0 0
1 24 ILE QG 61 no 100.0 100.0 4.155 4.155 0.000 10 0 no 0.048 0 0
1 25 LEU QB 41 no 100.0 100.0 2.661 2.661 0.000 13 3 no 0.000 0 0
1 25 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 27 ASN QB 85 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 28 ARG QB 32 no 100.0 100.0 2.437 2.438 0.001 14 0 no 0.060 0 0
1 28 ARG QD 67 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.097 0 0
1 28 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 SER QB 76 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.124 0 0
1 31 GLY QA 58 no 100.0 99.9 0.790 0.791 0.001 11 5 no 0.073 0 0
1 33 PHE QB 31 no 100.0 100.0 2.401 2.401 0.000 15 4 no 0.022 0 0
1 34 LEU QB 56 no 100.0 99.7 1.540 1.544 0.004 11 2 no 0.092 0 0
1 34 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.000 0 0
1 35 VAL QG 60 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.050 0 0
1 36 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 93 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.257 0 0
1 50 LYS QB 13 no 100.0 99.5 0.949 0.954 0.005 20 3 no 0.146 0 0
1 50 LYS QD 44 no 100.0 100.0 3.123 3.123 0.001 12 0 no 0.059 0 0
1 50 LYS QE 48 no 0.0 0.0 0.000 0.012 0.012 12 4 no 0.186 0 0
1 50 LYS QG 47 no 100.0 100.0 2.943 2.943 0.000 12 2 no 0.056 0 0
1 51 TYR QB 55 no 100.0 99.9 1.663 1.664 0.001 11 2 no 0.065 0 0
1 52 ASN QB 75 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.114 0 0
1 53 VAL QG 27 no 100.0 100.0 3.608 3.608 0.000 15 2 no 0.056 0 0
1 55 VAL QG 8 no 100.0 0.0 0.000 0.002 0.002 22 6 no 0.132 0 0
1 56 LYS QB 26 no 100.0 100.0 0.548 0.549 0.000 15 2 no 0.036 0 0
1 56 LYS QD 33 no 100.0 99.3 3.179 3.202 0.022 14 2 no 0.166 0 0
1 56 LYS QG 66 no 100.0 99.5 3.711 3.729 0.018 8 0 no 0.158 0 0
1 57 HIS QB 92 no 100.0 100.0 0.591 0.591 0.000 2 0 no 0.000 0 0
1 58 ILE QG 74 no 100.0 99.2 2.528 2.549 0.021 6 0 no 0.241 0 0
1 60 ILE QG 73 no 80.0 100.0 0.119 0.119 0.000 6 0 no 0.000 0 0
1 61 MET QB 59 no 100.0 99.7 1.388 1.392 0.004 10 0 no 0.115 0 0
1 61 MET QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QB 71 no 100.0 98.8 1.079 1.092 0.013 7 0 no 0.173 0 0
1 65 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 30 no 100.0 99.9 2.609 2.611 0.001 15 4 no 0.081 0 0
1 66 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 67 TYR QB 29 no 100.0 99.8 2.477 2.483 0.006 15 3 no 0.111 0 0
1 68 ARG QB 14 no 100.0 99.3 2.979 3.002 0.022 20 4 no 0.155 0 0
1 68 ARG QD 80 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.083 0 0
1 69 ILE QG 45 no 100.0 100.0 4.766 4.768 0.002 12 1 no 0.095 0 0
1 71 GLU QG 87 no 100.0 0.0 0.000 0.015 0.015 4 2 no 0.198 0 0
1 72 LYS QB 53 no 100.0 99.9 2.078 2.079 0.002 11 1 no 0.088 0 0
1 72 LYS QG 35 no 100.0 97.9 0.425 0.434 0.009 14 3 no 0.217 0 0
1 73 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 75 PHE QB 3 no 100.0 99.7 6.728 6.745 0.017 24 5 no 0.182 0 0
1 78 LEU QB 21 no 100.0 100.0 2.526 2.526 0.000 18 4 no 0.035 0 0
1 78 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.048 0 0
1 80 GLU QG 62 no 100.0 0.0 0.000 0.016 0.016 10 2 no 0.182 0 0
1 81 LEU QB 7 no 100.0 99.9 6.122 6.125 0.003 23 6 no 0.102 0 0
1 81 LEU QD 10 no 100.0 99.9 6.247 6.252 0.005 21 3 no 0.110 0 0
1 82 VAL QG 51 no 100.0 100.0 0.138 0.138 0.000 11 0 no 0.000 0 0
1 83 GLU QB 50 no 100.0 99.9 8.502 8.510 0.007 11 0 no 0.115 0 0
1 83 GLU QG 43 no 100.0 95.4 0.765 0.803 0.037 12 0 no 0.212 0 0
1 84 PHE QB 65 no 100.0 99.4 0.783 0.787 0.004 8 0 no 0.081 0 0
1 85 TYR QB 9 no 100.0 100.0 6.425 6.427 0.002 22 7 no 0.088 0 0
1 86 GLN QB 49 no 100.0 99.8 3.386 3.392 0.005 11 0 no 0.147 0 0
1 87 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 SER QB 64 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.095 0 0
1 90 LEU QB 5 no 100.0 100.0 4.707 4.707 0.000 24 9 no 0.020 0 0
1 90 LEU QD 16 no 0.0 0.0 0.000 0.041 0.041 20 8 no 0.218 0 0
1 91 LYS QB 38 no 100.0 99.8 6.944 6.961 0.017 13 0 no 0.122 0 0
1 91 LYS QG 42 no 100.0 100.0 5.039 5.039 0.000 12 0 no 0.023 0 0
1 93 CYS QB 18 no 100.0 98.3 1.459 1.485 0.026 19 0 no 0.291 0 0
1 94 PHE QB 19 no 100.0 100.0 1.915 1.915 0.000 19 6 no 0.028 0 0
1 97 LEU QB 20 no 100.0 99.9 3.478 3.480 0.002 19 8 no 0.066 0 0
1 97 LEU QD 1 no 100.0 0.0 0.000 0.064 0.064 32 16 no 0.263 0 0
1 98 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 LEU QD 2 no 100.0 99.9 5.930 5.933 0.003 29 8 no 0.074 0 0
1 102 GLN QB 36 no 100.0 100.0 3.501 3.502 0.001 14 4 no 0.073 0 0
1 102 GLN QG 52 no 100.0 99.9 2.114 2.117 0.003 11 1 no 0.115 0 0
1 104 PRO QD 54 no 100.0 99.8 2.111 2.116 0.004 11 2 no 0.100 0 0
1 104 PRO QG 25 no 100.0 100.0 3.141 3.141 0.000 16 6 no 0.000 0 0
1 105 PHE QB 22 no 100.0 99.9 6.234 6.237 0.003 17 0 no 0.085 0 0
1 106 LYS QB 39 no 100.0 100.0 4.645 4.646 0.001 13 2 no 0.058 0 0
1 106 LYS QE 70 no 100.0 0.0 0.000 0.003 0.003 8 6 no 0.086 0 0
1 106 LYS QG 23 no 100.0 99.4 4.557 4.585 0.028 17 4 no 0.222 0 0
1 107 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 107 GLU QG 89 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.141 0 0
stop_
save_
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