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 |
|
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431132 |
2jpi   |
15246 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jpi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.469
_Stereo_assign_list.Total_e_high_states 81.981
_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 24 PHE QB 62 no 100.0 78.9 0.027 0.034 0.007 4 0 no 0.109 0 0
1 25 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 ARG QD 5 no 100.0 99.3 0.093 0.093 0.001 11 0 no 0.061 0 0
1 25 ARG QG 22 no 100.0 99.2 2.754 2.777 0.023 7 0 no 0.125 0 0
1 26 SER QB 21 no 100.0 98.5 0.639 0.649 0.010 7 0 no 0.118 0 0
1 28 SER QB 90 no 95.0 99.6 0.058 0.059 0.000 2 0 no 0.031 0 0
1 29 HIS QB 78 no 35.0 85.5 0.004 0.005 0.001 3 0 no 0.052 0 0
1 31 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 ARG QG 44 no 100.0 100.0 2.925 2.925 0.000 5 0 no 0.029 0 0
1 34 SER QB 33 no 100.0 99.4 0.526 0.530 0.003 6 0 no 0.070 0 0
1 37 ARG QB 43 no 100.0 98.7 0.409 0.415 0.006 5 0 no 0.121 0 0
1 38 TYR QB 20 no 100.0 99.8 0.148 0.148 0.000 7 0 no 0.042 0 0
1 39 VAL QG 2 no 100.0 99.5 5.058 5.085 0.027 21 1 no 0.173 0 0
1 40 ASN QB 32 no 100.0 100.0 0.803 0.803 0.000 6 0 no 0.017 0 0
1 41 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 ARG QG 61 no 90.0 84.5 0.011 0.013 0.002 4 0 no 0.077 0 0
1 42 LEU QB 45 no 100.0 65.8 0.009 0.013 0.005 5 1 no 0.090 0 0
1 42 LEU QD 4 no 100.0 99.8 9.159 9.176 0.016 15 3 no 0.116 0 0
1 43 CYS QB 75 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.053 0 0
1 44 LYS QG 60 no 100.0 100.0 0.013 0.013 0.000 4 0 no 0.000 0 0
1 46 TRP QB 74 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 47 GLY QA 15 no 100.0 99.2 0.254 0.256 0.002 8 1 no 0.055 0 0
1 49 LYS QB 89 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 49 LYS QG 59 no 100.0 99.8 0.318 0.319 0.001 4 0 no 0.067 0 0
1 50 PHE QB 58 no 90.0 100.0 0.068 0.068 0.000 4 0 no 0.007 0 0
1 51 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 42 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.036 0 0
1 52 VAL QG 3 no 100.0 99.6 5.549 5.570 0.021 17 1 no 0.115 0 0
1 53 GLU QB 57 no 100.0 100.0 0.028 0.028 0.000 4 0 no 0.000 0 0
1 53 GLU QG 73 no 100.0 100.0 2.039 2.039 0.000 3 0 no 0.009 0 0
1 54 LEU QB 31 no 100.0 99.2 1.016 1.023 0.008 6 0 no 0.133 0 0
1 56 PRO QB 56 no 100.0 72.1 0.032 0.045 0.013 4 0 no 0.122 0 0
1 56 PRO QD 41 no 100.0 99.8 0.685 0.686 0.001 5 0 no 0.075 0 0
1 56 PRO QG 87 no 95.0 93.3 0.012 0.012 0.001 2 0 no 0.111 0 0
1 57 GLU QB 40 no 100.0 99.6 2.366 2.376 0.010 5 0 no 0.101 0 0
1 57 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QB 30 no 100.0 99.8 1.215 1.218 0.003 6 0 no 0.083 0 0
1 58 ARG QG 39 no 100.0 100.0 1.784 1.784 0.000 5 0 no 0.025 0 0
1 59 GLY QA 23 no 100.0 99.0 1.698 1.715 0.017 7 1 no 0.162 0 0
1 61 ILE QG 29 no 100.0 99.6 2.358 2.369 0.011 6 0 no 0.102 0 0
1 62 ASP QB 28 no 100.0 99.8 2.091 2.095 0.003 6 0 no 0.108 0 0
1 63 PHE QB 27 no 90.0 98.6 0.069 0.070 0.001 6 0 no 0.070 0 0
1 64 GLY QA 72 no 100.0 89.4 0.022 0.024 0.003 3 0 no 0.071 0 0
1 66 SER QB 26 no 70.0 92.4 0.122 0.132 0.010 6 0 no 0.192 0 0
1 67 ASN QB 85 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.092 0 0
1 69 GLU QB 71 no 100.0 99.7 1.579 1.584 0.005 3 0 no 0.092 0 0
1 69 GLU QG 55 no 100.0 100.0 2.588 2.588 0.000 4 0 no 0.028 0 0
1 70 LEU QB 84 no 95.0 70.7 0.000 0.000 0.000 2 0 no 0.013 0 0
1 71 LEU QB 19 no 100.0 99.5 1.183 1.189 0.006 7 0 no 0.073 0 0
1 73 HIS QB 38 no 95.0 96.9 0.004 0.004 0.000 5 0 no 0.070 0 0
1 74 PRO QB 83 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 74 PRO QD 8 no 100.0 96.2 0.775 0.806 0.031 10 0 no 0.183 0 0
1 74 PRO QG 54 no 100.0 93.8 0.033 0.035 0.002 4 0 no 0.055 0 0
1 75 ASP QB 70 no 10.0 95.6 0.001 0.001 0.000 3 0 no 0.014 0 0
1 76 HIS QB 11 no 100.0 99.7 1.872 1.878 0.006 9 0 no 0.059 0 0
1 78 LEU QB 53 no 100.0 83.6 0.048 0.058 0.009 4 0 no 0.095 0 0
1 79 MET QB 69 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.050 0 0
1 79 MET QG 37 no 100.0 98.3 1.307 1.330 0.023 5 0 no 0.151 0 0
1 80 ILE QG 18 no 100.0 99.5 1.069 1.074 0.006 7 0 no 0.076 0 0
1 81 LEU QB 10 no 100.0 100.0 1.482 1.482 0.000 9 0 no 0.000 0 0
1 82 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 83 SER QB 17 no 100.0 99.7 1.511 1.516 0.004 7 0 no 0.075 0 0
1 84 PRO QB 93 no 100.0 100.0 0.018 0.018 0.000 1 0 no 0.147 0 0
1 84 PRO QD 68 no 80.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 84 PRO QG 36 no 100.0 99.8 1.558 1.561 0.003 5 0 no 0.070 0 0
1 86 GLU QB 67 no 100.0 96.8 0.024 0.025 0.001 3 0 no 0.168 0 0
1 86 GLU QG 51 no 80.0 99.5 0.460 0.462 0.002 4 0 no 0.095 0 0
1 87 ASP QB 7 no 100.0 99.5 1.170 1.176 0.005 10 0 no 0.075 0 0
1 89 LEU QB 6 no 100.0 98.3 2.517 2.560 0.042 10 0 no 0.187 0 0
1 92 MET QB 92 no 100.0 95.6 0.315 0.329 0.015 1 0 no 0.164 0 0
1 92 MET QG 14 no 100.0 99.8 1.115 1.117 0.002 8 0 no 0.069 0 0
1 93 GLN QB 66 no 100.0 79.9 0.092 0.115 0.023 3 0 no 0.176 0 0
1 93 GLN QG 13 no 100.0 99.3 1.354 1.364 0.010 8 0 no 0.085 0 0
1 94 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 95 VAL QG 9 no 100.0 100.0 2.137 2.137 0.001 9 0 no 0.037 0 0
1 96 VAL QG 1 no 100.0 99.9 4.338 4.344 0.006 22 1 no 0.085 0 0
1 98 ASP QB 25 no 55.0 100.0 0.002 0.002 0.000 6 0 no 0.001 0 0
1 99 HIS QB 12 no 100.0 99.2 1.077 1.086 0.009 9 3 no 0.143 0 0
1 100 LEU QB 50 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 101 GLN QB 49 no 100.0 99.3 0.157 0.158 0.001 4 0 no 0.083 0 0
1 101 GLN QG 48 no 60.0 100.0 0.107 0.107 0.000 4 0 no 0.018 0 0
1 102 ARG QD 82 no 65.0 99.0 0.006 0.006 0.000 2 0 no 0.032 0 0
1 102 ARG QG 24 no 95.0 99.4 0.821 0.826 0.005 6 0 no 0.117 0 0
1 103 MET QB 91 no 100.0 99.4 0.006 0.006 0.000 1 0 no 0.105 0 0
1 103 MET QG 65 no 100.0 100.0 1.663 1.663 0.001 3 0 no 0.038 0 0
1 108 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 109 LEU QB 34 no 100.0 99.3 3.879 3.904 0.026 5 0 no 0.175 0 0
1 110 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 111 ILE QG 63 no 95.0 99.9 0.046 0.046 0.000 3 0 no 0.031 0 0
1 113 TRP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 GLN QB 80 no 100.0 99.9 0.084 0.084 0.000 2 0 no 0.043 0 0
1 115 PRO QB 46 no 100.0 97.3 0.734 0.755 0.021 4 0 no 0.139 0 0
1 115 PRO QD 16 no 100.0 99.9 0.010 0.010 0.000 7 0 no 0.005 0 0
1 115 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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