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 |
|
|
399250 |
1tvc   |
6295 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tvc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 10
_Stereo_assign_list.Total_e_low_states 0.831
_Stereo_assign_list.Total_e_high_states 11.711
_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 8 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLY QA 57 no 100.0 79.2 0.202 0.255 0.053 4 0 no 0.224 0 0
1 15 VAL QG 22 no 100.0 100.0 0.004 0.004 0.000 13 5 no 0.096 0 0
1 16 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 17 GLY QA 36 no 100.0 0.0 0.000 0.046 0.046 8 4 no 0.288 0 0
1 18 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 LEU QD 3 no 80.0 49.5 0.090 0.182 0.092 41 21 no 0.226 0 0
1 21 VAL QG 12 no 90.0 99.9 0.180 0.180 0.000 18 0 no 0.033 0 0
1 26 VAL QG 1 no 100.0 43.6 0.059 0.134 0.076 56 33 no 0.226 0 0
1 29 LEU QD 46 no 40.0 100.0 0.019 0.019 0.000 5 2 no 0.000 0 0
1 30 LEU QD 7 no 100.0 96.3 1.710 1.776 0.066 30 14 no 0.247 0 0
1 38 GLY QA 45 no 50.0 50.6 0.005 0.009 0.005 5 0 no 0.145 0 0
1 41 GLY QA 61 no 90.0 28.5 0.018 0.064 0.046 2 0 no 0.628 0 1
1 42 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QD 13 no 100.0 99.2 0.029 0.029 0.000 18 5 no 0.230 0 0
1 56 GLY QA 54 no 70.0 13.7 0.007 0.048 0.042 4 0 no 0.311 0 0
1 59 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLY QA 42 no 40.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 78 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 VAL QG 9 no 100.0 95.5 0.060 0.063 0.003 27 15 no 0.104 0 0
1 82 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 LEU QD 4 no 20.0 3.1 0.001 0.032 0.031 37 24 no 0.201 0 0
1 97 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 98 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LEU QD 8 no 70.0 7.7 0.007 0.091 0.084 27 13 no 0.247 0 0
1 103 VAL QG 16 no 80.0 98.4 0.145 0.148 0.002 16 6 no 0.091 0 0
1 105 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 107 LEU QD 21 no 100.0 100.0 0.209 0.209 0.000 13 4 no 0.030 0 0
1 108 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 109 VAL QG 34 no 50.0 100.0 0.017 0.017 0.000 8 2 no 0.000 0 0
1 112 LEU QD 59 no 90.0 99.3 0.001 0.001 0.000 3 0 no 0.058 0 0
1 116 GLY QA 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.042 0 0
1 125 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 126 GLY QA 26 no 90.0 63.9 0.059 0.093 0.033 10 4 no 0.215 0 0
1 128 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 36 15 no 0.043 0 0
1 132 VAL QG 11 no 100.0 96.6 0.065 0.067 0.002 19 7 no 0.137 0 0
1 133 VAL QG 17 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.090 0 0
1 136 VAL QG 10 no 100.0 100.0 0.000 0.000 0.000 20 7 no 0.001 0 0
1 153 GLY QA 37 no 100.0 0.0 0.000 0.010 0.010 7 0 no 0.158 0 0
1 154 VAL QG 6 no 100.0 90.3 0.707 0.783 0.076 30 14 no 0.215 0 0
1 160 LEU QD 15 no 90.0 0.0 0.000 0.066 0.066 17 8 no 0.215 0 0
1 166 LEU QD 28 no 50.0 100.0 0.432 0.432 0.000 9 0 no 0.000 0 0
1 169 LEU QD 25 no 20.0 90.3 0.001 0.001 0.000 10 2 no 0.025 0 0
1 176 LEU QD 24 no 30.0 71.2 0.001 0.002 0.001 10 1 no 0.055 0 0
1 178 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 182 VAL QG 2 no 90.0 97.1 0.128 0.132 0.004 47 10 no 0.115 0 0
1 187 GLY QA 49 no 100.0 82.8 0.152 0.184 0.032 4 0 no 0.181 0 0
1 191 GLY QA 58 no 100.0 99.6 1.167 1.171 0.005 3 0 no 0.197 0 0
1 194 GLY QA 48 no 100.0 97.9 0.103 0.105 0.002 4 0 no 0.080 0 0
1 200 LEU QD 27 no 90.0 99.7 0.604 0.606 0.002 9 0 no 0.131 0 0
1 204 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.084 0 0
1 215 LEU QD 14 no 40.0 91.5 0.001 0.001 0.000 17 0 no 0.020 0 0
1 220 GLY QA 31 no 100.0 100.0 0.074 0.074 0.000 8 0 no 0.315 0 0
1 228 LEU QD 23 no 90.0 99.5 0.033 0.034 0.000 12 2 no 0.042 0 0
1 229 VAL QG 33 no 90.0 100.0 0.034 0.034 0.000 8 2 no 0.000 0 0
1 233 GLY QA 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 236 GLY QA 38 no 90.0 95.5 0.042 0.044 0.002 7 2 no 0.103 0 0
1 239 VAL QG 18 no 100.0 100.0 2.374 2.374 0.000 15 2 no 0.000 0 0
1 245 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 248 GLY QA 44 no 100.0 98.0 2.142 2.185 0.043 6 2 no 0.215 0 0
stop_
save_
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