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 |
|
|
611143 |
2nam   |
25942 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nam
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 21.0
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 23.391
_Stereo_assign_list.Total_e_high_states 82.429
_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 11 LYS QB 58 no 80.0 82.0 0.023 0.029 0.005 2 0 no 0.108 0 0
1 13 VAL QG 105 no 40.0 100.0 0.339 0.339 0.000 1 0 no 0.000 0 0
1 16 LEU QB 104 no 100.0 99.9 1.046 1.048 0.001 1 0 no 0.083 0 0
1 18 GLY QA 57 no 100.0 83.3 0.961 1.154 0.193 2 0 no 0.706 0 1
1 19 ASP QB 103 no 40.0 32.4 0.026 0.081 0.055 1 0 no 0.373 0 0
1 22 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 GLN QB 21 no 100.0 83.1 5.273 6.345 1.072 3 0 yes 1.156 4 5
1 23 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASN QB 20 no 100.0 31.3 0.594 1.900 1.306 3 0 yes 1.358 3 5
1 28 PHE QB 55 no 100.0 72.5 0.692 0.954 0.262 2 0 no 0.774 0 1
1 31 LYS QB 54 no 60.0 87.8 1.196 1.363 0.167 2 0 no 0.573 0 1
1 31 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 GLU QB 53 no 100.0 100.0 0.970 0.970 0.000 2 0 no 0.000 0 0
1 32 GLU QG 19 no 60.0 29.9 0.326 1.090 0.763 3 0 yes 1.268 2 6
1 33 SER QB 52 no 60.0 100.0 0.173 0.173 0.000 2 0 no 0.000 0 0
1 34 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 99 no 60.0 93.7 0.113 0.120 0.008 1 0 no 0.150 0 0
1 38 LYS QB 98 no 100.0 98.2 0.022 0.023 0.000 1 0 no 0.338 0 0
1 39 VAL QG 50 no 80.0 25.5 0.004 0.018 0.013 2 0 no 0.203 0 0
1 40 TRP QB 49 no 40.0 100.0 0.073 0.073 0.000 2 0 no 0.000 0 0
1 41 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 SER QB 2 no 100.0 32.1 0.045 0.140 0.095 6 0 no 0.619 0 1
1 43 ILE QG 17 no 100.0 69.6 1.060 1.523 0.463 3 0 yes 0.724 0 5
1 44 LYS QB 48 no 100.0 99.0 3.024 3.056 0.032 2 0 no 0.317 0 0
1 44 LYS QD 47 no 100.0 88.1 0.918 1.042 0.124 2 0 no 0.756 0 1
1 45 GLY QA 46 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 46 LEU QB 97 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.007 0 0
1 46 LEU QD 45 no 60.0 82.3 0.216 0.262 0.046 2 0 no 0.370 0 0
1 48 GLU QB 16 no 100.0 92.6 2.621 2.832 0.211 3 0 no 0.717 0 2
1 48 GLU QG 44 no 80.0 100.0 0.370 0.370 0.000 2 0 no 0.000 0 0
1 49 GLY QA 1 no 100.0 73.3 2.399 3.275 0.876 6 0 yes 0.810 0 7
1 50 LEU QB 7 no 80.0 46.5 1.876 4.039 2.162 4 0 yes 1.929 2 12
1 50 LEU QD 43 no 20.0 11.5 0.103 0.892 0.789 2 0 yes 0.962 0 5
1 51 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 15 no 100.0 100.0 0.010 0.010 0.000 3 0 no 0.190 0 0
1 53 PHE QB 14 yes 80.0 60.1 0.249 0.415 0.165 3 0 no 0.725 0 1
1 54 HIS QB 41 no 40.0 100.0 0.011 0.011 0.000 2 0 no 0.000 0 0
1 57 GLU QB 40 no 100.0 11.4 0.026 0.228 0.202 2 0 no 0.687 0 2
1 57 GLU QG 96 no 60.0 57.4 0.070 0.122 0.052 1 0 no 0.407 0 0
1 58 PHE QB 13 no 40.0 76.3 0.300 0.394 0.093 3 0 yes 1.258 1 1
1 59 GLY QA 12 yes 100.0 68.7 0.477 0.694 0.217 3 0 no 0.960 0 1
1 61 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 CYS QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 SER QB 94 no 100.0 83.7 1.831 2.186 0.355 1 0 no 0.899 0 2
1 69 GLY QA 93 no 60.0 91.2 1.287 1.411 0.124 1 0 no 0.640 0 1
1 71 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 PHE QB 91 no 80.0 84.5 0.172 0.204 0.031 1 0 no 0.389 0 0
1 75 LEU QD 90 no 80.0 100.0 0.298 0.298 0.000 1 0 no 0.000 0 0
1 76 SER QB 38 no 100.0 48.4 1.407 2.909 1.501 2 0 yes 1.410 5 5
1 77 ARG QB 89 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.060 0 0
1 78 LYS QB 37 no 80.0 41.3 0.014 0.034 0.020 2 0 no 0.317 0 0
1 79 HIS QB 36 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 80 GLY QA 35 yes 80.0 42.5 0.434 1.020 0.586 2 0 yes 1.450 1 2
1 83 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 ARG QB 86 no 80.0 97.5 0.081 0.083 0.002 1 0 no 0.102 0 0
1 87 ARG QG 85 no 80.0 89.9 0.114 0.127 0.013 1 0 no 0.202 0 0
1 88 HIS QB 34 no 20.0 100.0 0.221 0.221 0.000 2 0 no 0.015 0 0
1 89 VAL QG 84 no 100.0 100.0 0.350 0.350 0.000 1 0 no 0.000 0 0
1 90 GLY QA 11 no 100.0 55.1 0.928 1.683 0.756 3 0 yes 1.035 1 5
1 91 ASP QB 83 no 60.0 7.5 0.035 0.463 0.428 1 0 yes 0.903 0 3
1 93 GLY QA 82 no 100.0 100.0 0.078 0.078 0.000 1 0 no 0.000 0 0
1 94 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 ASP QB 3 no 100.0 94.8 3.987 4.204 0.217 5 0 no 0.523 0 1
1 101 GLY QA 6 no 60.0 31.5 0.171 0.543 0.372 4 0 no 0.757 0 4
1 102 VAL QG 32 no 100.0 99.8 2.750 2.755 0.005 2 0 no 0.166 0 0
1 104 ASP QB 31 no 20.0 65.1 0.003 0.004 0.001 2 0 no 0.084 0 0
1 105 VAL QG 80 yes 100.0 81.5 0.143 0.176 0.033 1 0 no 0.299 0 0
1 106 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 ASP QB 78 no 40.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 110 SER QB 30 no 100.0 86.3 1.770 2.050 0.281 2 0 no 0.832 0 2
1 113 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 SER QB 76 no 80.0 63.5 0.247 0.388 0.142 1 0 no 0.599 0 1
1 117 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 GLY QA 5 no 40.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 123 ARG QB 73 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.208 0 0
1 125 LEU QB 72 no 100.0 73.3 0.074 0.101 0.027 1 0 no 0.374 0 0
1 128 HIS QB 71 no 40.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 130 LYS QB 70 no 20.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 132 ASP QB 28 no 60.0 14.1 0.038 0.272 0.234 2 0 no 0.851 0 1
1 133 ASP QB 4 no 100.0 3.3 0.051 1.544 1.493 4 0 yes 1.246 4 9
1 134 LEU QB 27 no 100.0 69.3 2.475 3.573 1.097 2 0 yes 1.556 3 3
1 134 LEU QD 69 no 20.0 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 135 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 136 LYS QB 10 no 100.0 99.1 0.690 0.696 0.006 3 0 no 0.124 0 0
1 136 LYS QG 67 no 100.0 93.1 3.824 4.107 0.283 1 0 yes 0.693 0 3
1 137 GLY QA 66 yes 100.0 71.5 0.113 0.158 0.045 1 0 no 0.381 0 0
1 138 GLY QA 26 no 100.0 28.3 0.774 2.739 1.965 2 0 yes 1.535 5 5
1 139 ASN QB 65 no 20.0 94.8 0.002 0.003 0.000 1 0 no 0.026 0 0
1 140 GLU QB 64 no 100.0 55.6 0.519 0.934 0.415 1 0 yes 1.197 1 2
1 141 GLU QG 63 no 60.0 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 144 LYS QB 62 no 40.0 17.7 0.144 0.813 0.668 1 0 yes 1.569 1 3
1 144 LYS QG 61 no 100.0 77.3 2.461 3.185 0.724 1 0 yes 1.302 2 3
1 147 ASN QB 9 no 60.0 30.4 0.200 0.658 0.458 3 0 yes 1.063 1 1
1 149 GLY QA 60 no 100.0 100.0 0.063 0.063 0.000 1 0 no 0.323 0 0
1 150 SER QB 8 no 40.0 3.0 0.023 0.748 0.725 3 0 yes 1.271 2 3
1 151 ARG QB 25 no 100.0 98.3 1.969 2.003 0.034 2 0 no 0.279 0 0
1 154 CYS QB 59 no 60.0 33.6 0.008 0.024 0.016 1 0 no 0.282 0 0
1 155 GLY QA 24 no 100.0 95.0 3.565 3.754 0.190 2 0 no 0.456 0 0
1 157 ILE QG 23 no 60.0 12.2 0.020 0.166 0.146 2 0 no 0.593 0 1
1 158 GLY QA 22 no 40.0 6.2 0.041 0.664 0.622 2 0 yes 1.029 1 4
stop_
save_
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