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 |
|
|
478358 |
2hfi   |
7227 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hfi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 0.475
_Stereo_assign_list.Total_e_high_states 24.381
_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 6 LEU QD 9 no 65.0 100.0 0.503 0.503 0.000 30 8 no 0.024 0 0
1 7 LEU QB 113 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 7 LEU QD 13 no 85.0 100.0 3.596 3.596 0.000 26 8 no 0.045 0 0
1 8 GLU QB 101 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.149 0 0
1 8 GLU QG 100 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.086 0 0
1 9 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.027 0 0
1 11 GLU QB 85 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.165 0 0
1 11 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.082 0 0
1 12 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.035 0 0
1 12 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.052 0 0
1 12 GLN QG 30 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.066 0 0
1 13 MET QB 42 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.073 0 0
1 15 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLU QG 25 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.200 0 0
1 16 VAL QG 7 no 100.0 100.0 3.580 3.580 0.000 32 11 no 0.065 0 0
1 18 GLU QB 41 no 90.0 89.8 0.182 0.203 0.021 8 0 no 0.183 0 0
1 18 GLU QG 22 no 100.0 0.0 0.000 0.011 0.011 12 4 no 0.360 0 0
1 19 LYS QB 55 no 80.0 98.9 0.111 0.112 0.001 7 0 no 0.086 0 0
1 19 LYS QG 83 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.203 0 0
1 20 GLY QA 33 no 95.0 30.9 0.000 0.001 0.001 9 5 no 0.076 0 0
1 23 ARG QB 49 no 70.0 93.6 0.028 0.030 0.002 8 3 no 0.076 0 0
1 24 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLN QB 81 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.179 0 0
1 26 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 38 GLU QB 80 no 85.0 90.1 0.072 0.080 0.008 6 0 no 0.171 0 0
1 38 GLU QG 79 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.174 0 0
1 40 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QB 109 no 85.0 100.0 0.046 0.046 0.000 2 0 no 0.000 0 0
1 42 PRO QD 99 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
1 44 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.001 0 0
1 45 GLU QB 88 no 100.0 98.8 0.645 0.653 0.008 5 0 no 0.101 0 0
1 45 GLU QG 78 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.144 0 0
1 46 GLU QB 26 no 75.0 80.5 0.305 0.379 0.074 10 1 no 0.297 0 0
1 47 ASN QB 29 no 100.0 100.0 0.366 0.366 0.000 10 2 no 0.000 0 0
1 47 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.065 0 0
1 48 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 49 GLU QG 40 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.230 0 0
1 50 LEU QB 39 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.083 0 0
1 50 LEU QD 10 no 90.0 99.5 0.921 0.925 0.005 30 10 no 0.120 0 0
1 53 ARG QB 76 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.298 0 0
1 53 ARG QG 98 no 0.0 0.0 0.000 0.026 0.026 4 0 no 0.283 0 0
1 54 TRP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLU QB 38 no 100.0 0.0 0.000 0.036 0.036 8 0 no 0.277 0 0
1 56 GLU QG 48 no 100.0 0.0 0.000 0.065 0.065 8 2 no 0.372 0 0
1 57 GLY QA 18 no 95.0 99.9 1.032 1.033 0.001 15 7 no 0.062 0 0
1 59 LEU QB 44 no 75.0 57.3 0.060 0.105 0.045 8 1 no 0.222 0 0
1 59 LEU QD 11 no 95.0 99.8 0.611 0.612 0.001 26 5 no 0.068 0 0
1 60 GLU QB 50 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.062 0 0
1 61 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 LEU QD 19 no 45.0 99.5 0.025 0.025 0.000 13 1 no 0.039 0 0
1 63 LYS QD 37 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.294 0 0
1 63 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 64 VAL QG 17 no 100.0 89.7 0.013 0.015 0.001 15 0 no 0.104 0 0
1 68 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QG 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.136 0 0
1 69 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 70 VAL QG 8 no 95.0 99.8 0.632 0.633 0.001 31 4 no 0.097 0 0
1 71 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 73 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 73 GLU QG 71 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 74 GLN QB 47 no 90.0 98.7 0.465 0.471 0.006 8 2 no 0.124 0 0
1 74 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 74 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QG 21 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.068 0 0
1 78 VAL QG 2 no 100.0 100.0 1.130 1.130 0.000 38 11 no 0.028 0 0
1 79 LYS QB 35 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.083 0 0
1 79 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ASP QB 92 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.313 0 0
1 81 ASN QB 28 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.065 0 0
1 81 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 82 PHE QB 20 no 100.0 99.3 0.101 0.102 0.001 13 4 no 0.073 0 0
1 83 LEU QB 45 no 100.0 99.8 0.559 0.560 0.001 8 2 no 0.080 0 0
1 83 LEU QD 14 no 95.0 99.5 0.040 0.041 0.000 23 2 no 0.042 0 0
1 85 LEU QB 43 no 100.0 100.0 0.001 0.001 0.000 8 1 no 0.057 0 0
1 85 LEU QD 1 no 100.0 100.0 2.268 2.268 0.000 38 5 no 0.012 0 0
1 86 VAL QG 12 no 65.0 100.0 0.219 0.219 0.000 26 7 no 0.020 0 0
1 87 LEU QB 57 no 90.0 100.0 0.122 0.122 0.000 7 1 no 0.022 0 0
1 87 LEU QD 24 no 85.0 100.0 0.713 0.713 0.000 11 0 no 0.021 0 0
1 88 GLN QB 34 no 10.0 99.8 0.023 0.023 0.000 8 0 no 0.032 0 0
1 90 TYR QB 56 no 100.0 100.0 0.011 0.011 0.000 7 1 no 0.000 0 0
1 91 VAL QG 15 no 100.0 99.9 1.889 1.891 0.002 22 2 no 0.102 0 0
1 94 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 99 PHE QB 53 no 45.0 100.0 0.233 0.233 0.000 7 0 no 0.016 0 0
1 100 LYS QB 68 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.081 0 0
1 100 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.099 0 0
1 100 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ASP QB 66 no 5.0 38.5 0.004 0.011 0.007 6 0 no 0.204 0 0
1 102 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 GLU QB 64 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.165 0 0
1 104 GLU QG 63 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.134 0 0
1 106 VAL QG 3 no 100.0 100.0 0.417 0.417 0.000 37 12 no 0.028 0 0
1 107 LEU QB 32 no 100.0 99.8 1.322 1.325 0.003 9 1 no 0.087 0 0
1 107 LEU QD 6 no 60.0 100.0 0.145 0.145 0.000 32 7 no 0.016 0 0
1 108 TYR QB 62 no 100.0 100.0 0.284 0.284 0.000 6 0 no 0.009 0 0
1 110 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 LEU QD 5 no 90.0 100.0 0.044 0.044 0.000 33 10 no 0.016 0 0
1 111 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 113 VAL QG 4 no 95.0 100.0 0.671 0.671 0.000 36 7 no 0.042 0 0
1 114 LYS QB 16 no 100.0 98.2 0.479 0.487 0.009 17 3 no 0.131 0 0
1 114 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.036 0 0
1 115 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 116 GLU QG 90 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 117 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 ARG QB 87 no 50.0 79.6 0.039 0.048 0.010 5 0 no 0.195 0 0
1 119 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QB 104 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.140 0 0
1 120 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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