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 |
|
|
572448 |
2mh3   |
19614 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mh3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_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 0.464
_Stereo_assign_list.Total_e_high_states 146.490
_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 12 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.010 0 0
1 14 LYS QG 30 no 95.0 99.2 2.282 2.301 0.018 15 7 no 0.190 0 0
1 15 PRO QD 40 no 100.0 99.3 2.603 2.620 0.017 12 4 no 0.190 0 0
1 15 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ILE QG 46 no 100.0 100.0 2.791 2.791 0.000 10 1 no 0.014 0 0
1 17 MET QB 66 no 100.0 100.0 2.728 2.728 0.000 6 1 no 0.007 0 0
1 17 MET QG 4 no 100.0 99.9 3.940 3.944 0.004 25 9 no 0.093 0 0
1 19 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QG 62 no 100.0 100.0 0.327 0.327 0.000 7 0 no 0.016 0 0
1 21 ARG QG 48 no 100.0 99.9 1.622 1.623 0.001 9 0 no 0.084 0 0
1 26 ASN QB 44 no 100.0 100.0 1.361 1.361 0.000 11 2 no 0.016 0 0
1 26 ASN QD 8 no 100.0 99.4 1.350 1.358 0.008 19 1 no 0.104 0 0
1 27 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 29 LEU QB 38 no 100.0 99.9 1.347 1.348 0.001 12 3 no 0.059 0 0
1 29 LEU QD 52 no 100.0 99.9 0.702 0.702 0.000 9 3 no 0.046 0 0
1 31 GLN QE 56 no 100.0 99.7 0.488 0.489 0.002 8 4 no 0.112 0 0
1 31 GLN QG 14 no 100.0 100.0 5.167 5.167 0.001 18 5 no 0.099 0 0
1 32 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 37 LEU QD 36 no 0.0 0.0 0.000 0.012 0.012 12 0 no 0.290 0 0
1 38 ASP QB 10 no 100.0 97.3 1.127 1.158 0.031 18 0 no 0.242 0 0
1 40 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 ASP QB 32 no 100.0 97.5 0.993 1.018 0.026 14 0 no 0.180 0 0
1 47 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 61 no 100.0 99.6 1.584 1.589 0.006 7 0 no 0.182 0 0
1 51 GLU QB 43 no 100.0 99.9 0.927 0.928 0.001 11 2 no 0.093 0 0
1 51 GLU QG 75 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.075 0 0
1 52 LYS QG 12 no 100.0 99.3 1.484 1.495 0.011 18 1 no 0.116 0 0
1 54 ASP QB 54 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.093 0 0
1 57 GLU QB 51 no 100.0 99.0 1.960 1.980 0.020 9 3 no 0.172 0 0
1 57 GLU QG 34 no 100.0 99.8 1.068 1.071 0.002 14 3 no 0.098 0 0
1 58 MET QG 87 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.109 0 0
1 60 VAL QG 2 no 100.0 100.0 9.102 9.106 0.004 30 10 no 0.098 0 0
1 61 LYS QG 28 no 100.0 99.4 3.011 3.029 0.018 15 5 no 0.172 0 0
1 62 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 65 ASN QB 27 no 100.0 99.6 0.954 0.958 0.004 15 5 no 0.082 0 0
1 65 ASN QD 26 no 100.0 99.9 2.847 2.850 0.002 15 5 no 0.097 0 0
1 66 LEU QB 64 no 95.0 100.0 0.519 0.519 0.000 7 5 no 0.034 0 0
1 66 LEU QD 6 no 100.0 99.9 2.645 2.648 0.003 20 12 no 0.072 0 0
1 67 GLN QB 20 no 100.0 99.9 10.146 10.155 0.009 16 6 no 0.117 0 0
1 67 GLN QE 19 no 100.0 99.1 0.755 0.762 0.007 16 6 no 0.117 0 0
1 67 GLN QG 16 no 100.0 100.0 4.697 4.699 0.002 18 7 no 0.083 0 0
1 70 GLN QE 22 no 100.0 99.0 2.231 2.253 0.022 15 2 no 0.262 0 0
1 70 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 LYS QB 57 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.082 0 0
2 14 LYS QG 29 no 100.0 99.2 2.412 2.431 0.019 15 7 no 0.232 0 0
2 15 PRO QD 39 no 100.0 99.6 2.648 2.659 0.011 12 4 no 0.199 0 0
2 15 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 16 ILE QG 45 no 100.0 100.0 2.901 2.901 0.000 10 1 no 0.021 0 0
2 17 MET QB 65 no 100.0 100.0 2.844 2.844 0.000 6 1 no 0.003 0 0
2 17 MET QG 3 no 100.0 99.9 3.678 3.682 0.004 25 9 no 0.082 0 0
2 19 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 ARG QG 60 no 100.0 100.0 0.317 0.317 0.000 7 0 no 0.005 0 0
2 21 ARG QG 47 no 100.0 99.9 1.587 1.589 0.001 9 0 no 0.107 0 0
2 26 ASN QB 42 no 100.0 100.0 1.381 1.381 0.000 11 2 no 0.005 0 0
2 26 ASN QD 7 no 100.0 99.5 1.289 1.295 0.006 19 1 no 0.095 0 0
2 27 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
2 29 LEU QB 37 no 100.0 100.0 1.306 1.306 0.000 12 3 no 0.041 0 0
2 29 LEU QD 50 no 100.0 100.0 0.676 0.677 0.000 9 3 no 0.036 0 0
2 31 GLN QE 55 no 100.0 99.8 0.496 0.497 0.001 8 4 no 0.111 0 0
2 31 GLN QG 13 no 100.0 100.0 4.927 4.928 0.001 18 5 no 0.081 0 0
2 32 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
2 37 LEU QD 35 no 0.0 0.0 0.000 0.004 0.004 12 0 no 0.208 0 0
2 38 ASP QB 9 no 100.0 98.1 1.499 1.527 0.029 18 0 no 0.222 0 0
2 40 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
2 43 ASP QB 31 no 100.0 97.5 1.024 1.050 0.027 14 0 no 0.181 0 0
2 47 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 LEU QB 59 no 100.0 99.8 1.839 1.842 0.003 7 0 no 0.124 0 0
2 51 GLU QB 41 no 100.0 99.9 1.924 1.925 0.001 11 2 no 0.073 0 0
2 51 GLU QG 70 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.092 0 0
2 52 LYS QG 11 no 100.0 99.0 1.394 1.408 0.014 18 1 no 0.112 0 0
2 54 ASP QB 53 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.073 0 0
2 57 GLU QB 49 no 100.0 98.6 1.538 1.559 0.021 9 3 no 0.159 0 0
2 57 GLU QG 33 no 100.0 99.6 0.531 0.534 0.002 14 3 no 0.085 0 0
2 58 MET QG 80 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.101 0 0
2 60 VAL QG 1 no 100.0 100.0 9.139 9.143 0.004 30 10 no 0.097 0 0
2 61 LYS QG 25 no 100.0 99.3 2.966 2.986 0.020 15 5 no 0.159 0 0
2 62 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 65 ASN QB 24 no 100.0 99.7 0.977 0.980 0.003 15 5 no 0.079 0 0
2 65 ASN QD 23 no 100.0 99.9 2.361 2.363 0.002 15 5 no 0.116 0 0
2 66 LEU QB 63 no 90.0 100.0 0.527 0.528 0.000 7 5 no 0.050 0 0
2 66 LEU QD 5 no 100.0 99.9 2.802 2.804 0.002 20 12 no 0.063 0 0
2 67 GLN QB 18 no 100.0 99.9 10.078 10.088 0.010 16 6 no 0.104 0 0
2 67 GLN QE 17 no 100.0 99.2 0.831 0.837 0.006 16 6 no 0.103 0 0
2 67 GLN QG 15 no 100.0 100.0 4.898 4.900 0.002 18 7 no 0.068 0 0
2 70 GLN QE 21 no 100.0 99.1 2.478 2.500 0.022 15 2 no 0.231 0 0
2 70 GLN 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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