NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430241 |
2jnp   |
15120 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jnp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 25
_Stereo_assign_list.Total_e_low_states 0.169
_Stereo_assign_list.Total_e_high_states 64.305
_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 3 PRO QB 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 3 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QE 70 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.142 0 0
1 9 HIS QB 34 no 100.0 99.2 0.168 0.170 0.001 6 0 no 0.096 0 0
1 10 LEU QD 42 no 32.0 100.0 0.434 0.434 0.000 5 0 no 0.038 0 0
1 13 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 18 no 84.0 99.0 0.985 0.995 0.010 9 0 no 0.155 0 0
1 15 VAL QG 2 no 96.0 97.9 0.112 0.115 0.002 16 2 no 0.072 0 0
1 16 ASN QB 8 no 100.0 98.3 0.449 0.457 0.008 13 1 no 0.190 0 0
1 16 ASN QD 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 20 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 22 PRO QB 53 no 4.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 LYS QB 27 no 100.0 99.5 0.191 0.192 0.001 8 4 no 0.099 0 0
1 23 LYS QD 44 no 100.0 99.9 1.861 1.862 0.001 5 1 no 0.103 0 0
1 23 LYS QE 26 no 100.0 99.8 2.397 2.402 0.006 8 3 no 0.117 0 0
1 23 LYS QG 14 no 100.0 99.7 2.866 2.875 0.009 10 2 no 0.145 0 0
1 24 ASP QB 66 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.115 0 0
1 26 VAL QG 1 no 100.0 100.0 9.855 9.857 0.002 21 5 no 0.107 0 0
1 27 ASP QB 30 no 100.0 99.9 4.904 4.907 0.003 7 1 no 0.113 0 0
1 30 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 GLU QB 43 no 100.0 99.4 0.286 0.287 0.002 5 1 no 0.097 0 0
1 31 GLU QG 11 no 100.0 100.0 5.078 5.081 0.002 11 0 no 0.056 0 0
1 32 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.069 0 0
1 32 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.069 0 0
1 34 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 35 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 40 VAL QG 41 no 48.0 97.3 0.019 0.019 0.001 5 0 no 0.103 0 0
1 43 LEU QD 23 no 44.0 100.0 0.433 0.433 0.000 8 0 no 0.054 0 0
1 46 SER QB 52 no 24.0 82.3 0.008 0.009 0.002 3 0 no 0.110 0 0
1 48 LEU QB 37 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.065 0 0
1 50 GLU QB 17 no 96.0 99.8 1.019 1.020 0.002 9 0 no 0.130 0 0
1 50 GLU QG 4 no 88.0 99.4 0.764 0.769 0.005 15 2 no 0.158 0 0
1 52 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 MET QB 21 no 96.0 99.8 1.625 1.627 0.002 9 2 no 0.071 0 0
1 59 PHE QB 49 no 64.0 99.6 0.140 0.140 0.001 4 0 no 0.068 0 0
1 61 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 62 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 6 no 100.0 100.0 5.981 5.984 0.003 14 0 no 0.088 0 0
1 63 GLU QG 13 no 92.0 99.2 0.645 0.650 0.005 10 0 no 0.201 0 0
1 66 ASP QB 48 no 20.0 99.8 0.236 0.237 0.001 4 0 no 0.060 0 0
1 75 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QD 40 no 88.0 97.9 0.050 0.051 0.001 5 0 no 0.526 0 1
1 81 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ILE QG 7 no 100.0 99.9 1.745 1.746 0.001 13 0 no 0.131 0 0
1 88 ASN QB 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 88 ASN QD 33 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.123 0 0
1 98 GLN QE 32 no 0.0 0.0 0.000 0.032 0.032 6 0 no 0.235 0 0
1 101 LYS QB 20 no 96.0 99.6 0.502 0.504 0.002 9 1 no 0.139 0 0
1 101 LYS QD 36 no 56.0 96.9 0.210 0.216 0.007 6 1 no 0.200 0 0
1 108 LEU QD 10 no 68.0 99.9 0.824 0.824 0.001 11 0 no 0.072 0 0
1 109 PHE QB 47 no 100.0 100.0 1.000 1.000 0.000 4 0 no 0.013 0 0
1 110 LEU QD 29 no 100.0 100.0 5.696 5.696 0.000 7 1 no 0.044 0 0
1 111 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 119 SER QB 5 no 100.0 99.3 0.901 0.907 0.006 14 0 no 0.149 0 0
1 122 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 135 LEU QD 39 no 12.0 99.0 0.001 0.001 0.000 5 0 no 0.012 0 0
1 136 TYR QB 31 no 92.0 99.6 1.828 1.835 0.007 6 0 no 0.173 0 0
1 142 LEU QB 9 no 92.0 98.7 0.322 0.326 0.004 12 4 no 0.182 0 0
1 142 LEU QD 3 no 100.0 100.0 2.565 2.566 0.001 16 5 no 0.119 0 0
1 144 ARG QB 35 no 100.0 99.9 1.238 1.239 0.001 6 1 no 0.089 0 0
1 144 ARG QG 16 no 100.0 98.5 0.863 0.877 0.013 9 0 no 0.223 0 0
1 145 PHE QB 15 no 100.0 99.3 0.406 0.409 0.003 10 3 no 0.119 0 0
1 146 ARG QB 28 no 72.0 99.9 0.347 0.347 0.000 7 0 no 0.065 0 0
1 146 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 148 SER QB 19 no 100.0 99.8 0.150 0.151 0.000 9 1 no 0.045 0 0
1 149 GLN QB 38 no 100.0 99.6 0.424 0.426 0.002 6 3 no 0.140 0 0
1 153 ASN QB 22 no 96.0 99.9 1.875 1.877 0.001 8 0 no 0.124 0 0
1 153 ASN QD 25 no 60.0 78.5 0.002 0.002 0.000 8 2 no 0.097 0 0
1 158 LEU QD 12 no 84.0 99.8 2.730 2.735 0.005 10 0 no 0.149 0 0
1 159 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 12:00:46 AM GMT (wattos1)