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 |
|
|
589200 |
2mmo   |
16147 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 9.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 11.558
_Stereo_assign_list.Total_e_high_states 30.775
_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 2 VAL QG 34 no 100.0 0.0 0.000 0.122 0.122 17 4 no 0.410 0 0
1 3 LYS QB 85 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.096 0 0
1 3 LYS QG 73 no 90.0 0.0 0.000 0.026 0.026 10 0 no 0.160 0 0
1 4 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 VAL QG 32 no 100.0 0.0 0.000 0.987 0.987 18 0 yes 0.850 0 10
1 7 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 8 GLN QB 115 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.079 0 0
1 8 GLN QE 40 no 100.0 86.5 0.899 1.039 0.140 15 6 no 0.321 0 0
1 8 GLN QG 88 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.117 0 0
1 9 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 PHE QB 8 no 100.0 99.1 1.308 1.320 0.011 30 8 no 0.117 0 0
1 12 ASP QB 11 no 90.0 0.0 0.000 0.604 0.604 26 0 yes 0.594 0 16
1 13 SER QB 83 no 100.0 97.5 0.128 0.132 0.003 8 0 no 0.061 0 0
1 15 ILE QG 5 no 0.0 0.0 0.000 0.048 0.048 34 0 no 0.190 0 0
1 16 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.035 0 0
1 17 GLN QB 38 no 100.0 0.0 0.000 0.007 0.007 16 8 no 0.122 0 0
1 17 GLN QE 19 no 10.0 0.0 0.000 0.001 0.001 24 12 no 0.039 0 0
1 17 GLN QG 74 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.187 0 0
1 18 ASN QB 53 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.109 0 0
1 18 ASN QD 7 no 100.0 0.0 0.000 0.067 0.067 31 13 no 0.439 0 0
1 19 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 19 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.008 0 0
1 20 LEU QD 47 no 100.0 0.0 0.000 0.997 0.997 14 2 yes 0.785 0 12
1 21 VAL QG 22 no 100.0 94.4 1.553 1.645 0.092 21 2 no 0.439 0 0
1 22 ILE QG 72 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.084 0 0
1 23 VAL QG 1 no 80.0 25.8 0.241 0.933 0.693 68 8 no 0.481 0 0
1 24 ASP QB 60 no 100.0 0.0 0.000 0.017 0.017 12 0 no 0.188 0 0
1 25 PHE QB 14 no 100.0 2.6 0.000 0.004 0.004 24 0 no 0.193 0 0
1 26 PHE QB 59 no 0.0 0.0 0.000 0.112 0.112 12 0 no 0.814 0 2
1 28 GLU QB 113 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.137 0 0
1 28 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 TRP QB 67 no 100.0 98.9 0.120 0.122 0.001 11 0 no 0.057 0 0
1 30 CYS QB 56 no 100.0 98.3 0.006 0.006 0.000 13 0 no 0.249 0 0
1 31 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QB 71 no 100.0 0.0 0.000 0.024 0.024 10 0 no 0.206 0 0
1 32 PRO QG 112 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.180 0 0
1 34 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 35 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 35 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 36 ILE QG 27 no 100.0 0.2 0.000 0.011 0.011 20 0 no 0.159 0 0
1 38 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PHE QB 46 no 100.0 96.8 0.011 0.012 0.000 14 0 no 0.133 0 0
1 40 TYR QB 28 no 100.0 0.0 0.000 0.035 0.035 20 2 no 0.546 0 1
1 42 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 43 CYS QB 6 no 0.0 0.0 0.000 0.526 0.526 32 0 yes 0.571 0 5
1 44 SER QB 16 no 100.0 99.2 0.452 0.456 0.004 24 7 no 0.087 0 0
1 45 LYS QB 100 no 70.0 98.1 0.113 0.115 0.002 5 0 no 0.081 0 0
1 45 LYS QG 70 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.081 0 0
1 47 TYR QB 13 yes 100.0 72.7 0.674 0.927 0.253 24 0 no 0.463 0 0
1 49 LYS QB 108 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.116 0 0
1 49 LYS QG 119 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.183 0 0
1 50 MET QB 45 no 90.0 66.6 0.088 0.132 0.044 14 0 no 0.327 0 0
1 50 MET QG 55 no 90.0 0.0 0.000 0.021 0.021 13 0 no 0.149 0 0
1 51 VAL QG 21 no 60.0 36.8 0.266 0.723 0.457 22 3 yes 0.582 0 10
1 52 PHE QB 20 no 100.0 0.0 0.000 0.391 0.391 23 7 yes 0.654 0 10
1 53 ILE QG 23 no 90.0 76.4 0.269 0.352 0.083 21 8 no 0.477 0 0
1 54 LYS QB 93 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.113 0 0
1 54 LYS QG 66 no 100.0 0.0 0.000 0.013 0.013 12 4 no 0.160 0 0
1 55 VAL QG 35 no 70.0 32.8 0.022 0.066 0.045 17 6 no 0.313 0 0
1 56 ASP QB 44 no 0.0 0.0 0.000 0.005 0.005 14 0 no 0.094 0 0
1 57 VAL QG 26 no 10.0 0.0 0.000 0.184 0.184 20 0 no 0.508 0 1
1 58 ASP QB 31 no 100.0 0.0 0.000 0.104 0.104 18 0 no 0.797 0 1
1 59 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 43 no 100.0 0.0 0.000 0.014 0.014 14 0 no 0.302 0 0
1 62 GLU QB 106 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.142 0 0
1 62 GLU QG 80 no 90.0 0.0 0.000 0.001 0.001 8 0 no 0.046 0 0
1 63 VAL QG 3 no 100.0 97.9 3.463 3.536 0.073 41 6 no 0.571 0 1
1 65 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 66 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 67 GLU QB 61 no 100.0 0.0 0.000 0.203 0.203 12 2 yes 0.569 0 5
1 68 ASN QB 52 no 0.0 0.0 0.000 0.008 0.008 14 4 no 0.164 0 0
1 68 ASN QD 65 no 40.0 25.5 0.029 0.116 0.086 12 4 no 0.589 0 2
1 69 ILE QG 25 no 100.0 0.0 0.000 0.027 0.027 20 0 no 0.131 0 0
1 71 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 MET QB 103 no 100.0 0.0 0.000 1.073 1.073 4 0 yes 0.912 0 15
1 72 MET QG 54 no 20.0 89.6 0.019 0.022 0.002 13 0 no 0.066 0 0
1 73 PRO QB 69 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.070 0 0
1 73 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 73 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 PHE QB 15 no 100.0 0.0 0.000 0.160 0.160 24 6 no 0.415 0 0
1 76 LYS QB 39 no 100.0 0.0 0.000 0.001 0.001 15 0 no 0.096 0 0
1 76 LYS QE 37 no 100.0 0.0 0.000 0.010 0.010 16 0 no 0.265 0 0
1 77 VAL QG 2 no 100.0 68.2 2.415 3.542 1.127 60 19 yes 0.783 0 19
1 78 TYR QB 29 no 100.0 8.1 0.024 0.296 0.272 19 1 no 0.506 0 3
1 79 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 19 2 no 0.018 0 0
1 79 LYS QG 99 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.067 0 0
1 80 ASN QB 57 no 100.0 62.5 0.001 0.001 0.000 13 3 no 0.041 0 0
1 80 ASN QD 36 no 10.0 70.2 0.030 0.043 0.013 17 7 no 0.253 0 0
1 81 GLY QA 68 no 20.0 89.2 0.002 0.002 0.000 10 0 no 0.051 0 0
1 82 SER QB 91 no 10.0 78.5 0.003 0.004 0.001 6 0 no 0.062 0 0
1 83 SER QB 58 no 0.0 0.0 0.000 0.001 0.001 12 0 no 0.042 0 0
1 84 VAL QG 12 no 100.0 65.3 1.181 1.810 0.629 25 3 yes 0.688 0 13
1 85 ASP QB 41 no 100.0 0.0 0.000 0.010 0.010 15 7 no 0.440 0 0
1 87 LEU QB 64 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.050 0 0
1 87 LEU QD 10 no 100.0 95.8 4.222 4.409 0.186 30 13 no 0.454 0 0
1 88 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 88 LEU QD 77 no 0.0 0.0 0.000 0.053 0.053 8 0 no 0.380 0 0
1 89 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 91 ASN QB 18 no 90.0 0.0 0.000 0.186 0.186 24 8 no 0.454 0 0
1 91 ASN QD 87 no 100.0 0.0 0.000 0.039 0.039 8 4 no 0.452 0 0
1 92 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 SER QB 75 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.116 0 0
1 95 LEU QB 51 yes 100.0 78.7 0.273 0.347 0.074 14 4 no 0.479 0 0
1 95 LEU QD 4 no 100.0 63.5 1.403 2.210 0.807 36 9 yes 0.736 0 8
1 96 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 96 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 96 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLN QE 50 no 100.0 0.0 0.000 0.114 0.114 14 4 no 0.524 0 1
1 97 GLN QG 63 no 0.0 0.0 0.000 0.002 0.002 12 4 no 0.076 0 0
1 98 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 98 LEU QD 9 no 0.0 0.0 0.000 0.072 0.072 30 12 yes 1.023 1 8
1 99 ILE QG 42 no 100.0 0.0 0.000 0.040 0.040 14 0 no 0.299 0 0
1 100 GLU QG 24 no 100.0 0.0 0.000 0.001 0.001 20 0 no 0.068 0 0
1 101 LYS QB 49 no 100.0 0.0 0.000 0.020 0.020 14 4 no 0.177 0 0
1 101 LYS QD 86 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.166 0 0
1 101 LYS QG 17 no 100.0 0.0 0.000 0.001 0.001 24 8 no 0.071 0 0
1 102 TYR QB 62 no 100.0 0.0 0.000 0.017 0.017 12 4 no 0.338 0 0
stop_
save_
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