NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
607127 |
5jtn   |
30082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jtn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 18.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 39.089
_Stereo_assign_list.Total_e_high_states 270.744
_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 31 VAL QG 5 no 100.0 95.7 5.692 5.948 0.255 12 2 no 0.959 0 7
1 40 VAL QG 39 no 100.0 93.0 0.287 0.309 0.022 8 6 no 0.262 0 0
1 42 LEU QD 70 yes 90.0 92.9 0.652 0.702 0.050 3 1 no 0.995 0 1
1 44 LEU QD 16 no 100.0 99.8 2.244 2.248 0.005 11 7 no 0.205 0 0
1 51 LEU QD 82 no 90.0 100.0 0.031 0.031 0.000 1 1 no 0.000 0 0
1 55 VAL QG 35 no 100.0 100.0 1.765 1.765 0.000 8 1 no 0.000 0 0
1 58 VAL QG 57 no 100.0 100.0 4.712 4.712 0.000 5 1 no 0.000 0 0
1 59 VAL QG 76 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0
1 60 LEU QD 14 no 100.0 99.9 6.437 6.441 0.005 11 4 no 0.205 0 0
1 62 VAL QG 29 no 100.0 99.9 1.977 1.979 0.002 9 6 no 0.154 0 0
1 64 VAL QG 23 no 100.0 99.6 2.456 2.465 0.009 10 7 no 0.218 0 0
1 68 LEU QD 12 no 100.0 99.7 2.907 2.914 0.008 11 2 no 0.157 0 0
1 75 LEU QD 68 no 100.0 100.0 3.872 3.872 0.000 3 0 no 0.065 0 0
1 78 VAL QG 25 no 100.0 100.0 5.692 5.692 0.000 9 0 no 0.000 0 0
1 98 LEU QD 51 no 95.0 98.9 0.080 0.081 0.001 6 1 no 0.093 0 0
1 118 VAL QG 34 no 100.0 100.0 1.652 1.652 0.000 8 1 no 0.000 0 0
1 126 LEU QD 18 no 100.0 99.1 0.804 0.812 0.008 11 9 no 0.172 0 0
1 128 LEU QD 46 no 100.0 100.0 1.239 1.239 0.000 7 7 no 0.000 0 0
1 131 VAL QG 36 no 100.0 99.9 3.603 3.606 0.003 8 4 no 0.101 0 0
1 136 LEU QD 71 no 100.0 100.0 0.620 0.620 0.000 3 2 no 0.000 0 0
1 141 LEU QD 75 no 100.0 99.9 2.076 2.079 0.003 2 0 no 0.215 0 0
2 31 VAL QG 11 no 100.0 99.9 2.428 2.431 0.003 11 2 no 0.158 0 0
2 40 VAL QG 44 no 100.0 99.9 2.852 2.854 0.002 7 4 no 0.094 0 0
2 42 LEU QD 4 no 100.0 99.8 7.096 7.109 0.012 13 8 no 0.439 0 0
2 44 LEU QD 27 no 95.0 34.9 4.176 11.971 7.795 9 5 yes 2.723 42 58
2 51 LEU QD 74 no 100.0 98.5 0.133 0.135 0.002 2 0 no 0.157 0 0
2 55 VAL QG 48 no 95.0 91.0 4.550 5.000 0.450 6 0 yes 2.204 4 4
2 58 VAL QG 47 no 60.0 39.8 1.610 4.044 2.434 6 0 yes 2.461 16 19
2 59 VAL QG 62 no 100.0 100.0 1.323 1.323 0.000 4 0 no 0.000 0 0
2 60 LEU QD 50 no 70.0 90.9 1.904 2.093 0.190 6 1 no 0.850 0 7
2 62 VAL QG 37 no 100.0 97.5 5.715 5.861 0.146 8 5 no 0.756 0 6
2 64 VAL QG 9 no 100.0 99.6 1.624 1.631 0.007 12 9 no 0.219 0 0
2 68 LEU QD 43 no 100.0 99.9 7.152 7.159 0.007 7 2 no 0.203 0 0
2 75 LEU QD 73 no 100.0 100.0 4.744 4.744 0.000 2 0 no 0.034 0 0
2 78 VAL QG 32 no 100.0 100.0 7.498 7.498 0.000 8 0 no 0.000 0 0
2 98 LEU QD 56 no 100.0 83.3 4.044 4.854 0.810 5 0 yes 1.862 7 12
2 118 VAL QG 33 no 100.0 99.8 1.875 1.878 0.004 8 1 no 0.171 0 0
2 126 LEU QD 24 no 100.0 99.2 1.329 1.340 0.011 10 8 no 0.219 0 0
2 128 LEU QD 10 no 100.0 99.6 0.948 0.952 0.003 12 11 no 0.148 0 0
2 131 VAL QG 45 no 65.0 38.0 1.378 3.628 2.250 7 5 yes 2.207 9 12
2 136 LEU QD 81 no 65.0 34.0 1.107 3.252 2.145 1 1 yes 2.079 10 13
2 141 LEU QD 67 no 70.0 51.4 2.244 4.363 2.119 3 0 yes 2.993 12 14
3 31 VAL QG 21 no 100.0 98.8 4.059 4.108 0.049 10 2 no 0.844 0 1
3 40 VAL QG 53 no 95.0 87.9 4.650 5.289 0.639 6 3 yes 1.300 1 3
3 42 LEU QD 77 no 25.0 64.7 0.060 0.093 0.033 2 2 no 0.325 0 0
3 44 LEU QD 30 no 100.0 100.0 3.283 3.284 0.001 9 7 no 0.112 0 0
3 51 LEU QD 80 no 70.0 100.0 0.010 0.010 0.000 1 1 no 0.000 0 0
3 55 VAL QG 42 no 100.0 100.0 1.326 1.326 0.000 7 1 no 0.000 0 0
3 58 VAL QG 69 no 100.0 100.0 1.770 1.770 0.000 3 1 no 0.000 0 0
3 59 VAL QG 55 no 100.0 100.0 0.803 0.803 0.000 5 0 no 0.000 0 0
3 60 LEU QD 13 no 100.0 99.7 10.423 10.455 0.033 11 4 no 0.592 0 1
3 62 VAL QG 2 no 100.0 99.9 6.108 6.115 0.007 13 6 no 0.377 0 0
3 64 VAL QG 28 no 100.0 86.4 3.996 4.626 0.630 9 6 no 0.049 0 0
3 68 LEU QD 20 no 100.0 99.9 2.136 2.138 0.001 10 2 no 0.080 0 0
3 75 LEU QD 66 no 100.0 100.0 0.927 0.927 0.000 3 0 no 0.000 0 0
3 78 VAL QG 41 no 100.0 99.8 6.437 6.452 0.016 7 0 no 0.207 0 0
3 98 LEU QD 49 no 100.0 100.0 0.518 0.518 0.000 6 1 no 0.000 0 0
3 118 VAL QG 40 no 100.0 100.0 0.665 0.665 0.000 7 0 no 0.000 0 0
3 126 LEU QD 63 yes 80.0 40.0 3.465 8.667 5.203 4 1 yes 3.981 32 49
3 128 LEU QD 22 no 60.0 8.4 0.933 11.168 10.235 10 7 yes 3.720 49 64
3 131 VAL QG 54 no 75.0 86.5 0.810 0.937 0.127 6 5 no 0.915 0 3
3 136 LEU QD 64 no 100.0 92.4 1.457 1.577 0.120 4 3 no 0.915 0 3
4 31 VAL QG 19 no 100.0 99.8 1.907 1.910 0.003 10 2 no 0.176 0 0
4 40 VAL QG 7 no 100.0 98.5 2.890 2.933 0.044 12 7 no 0.325 0 0
4 42 LEU QD 8 no 100.0 98.1 4.006 4.083 0.078 12 9 no 0.598 0 2
4 44 LEU QD 3 no 100.0 98.8 5.690 5.760 0.070 13 8 yes 1.181 1 1
4 55 VAL QG 72 no 85.0 64.0 1.057 1.653 0.596 2 0 yes 2.333 3 3
4 58 VAL QG 60 no 100.0 100.0 1.528 1.528 0.000 5 2 no 0.000 0 0
4 59 VAL QG 61 no 100.0 100.0 0.582 0.582 0.000 4 0 no 0.000 0 0
4 60 LEU QD 15 no 100.0 100.0 8.272 8.274 0.001 11 5 no 0.121 0 0
4 62 VAL QG 6 no 100.0 99.4 8.992 9.050 0.058 12 7 no 0.696 0 1
4 64 VAL QG 1 no 100.0 99.5 4.188 4.211 0.023 16 9 no 0.325 0 0
4 68 LEU QD 59 no 100.0 99.9 5.316 5.319 0.003 5 2 no 0.176 0 0
4 75 LEU QD 65 no 100.0 99.6 4.295 4.312 0.017 3 0 no 0.552 0 1
4 78 VAL QG 31 no 100.0 98.9 5.836 5.899 0.063 8 0 no 0.331 0 0
4 98 LEU QD 58 no 55.0 55.5 0.757 1.365 0.607 5 2 yes 1.815 9 24
4 118 VAL QG 26 no 100.0 100.0 2.684 2.684 0.000 9 1 no 0.000 0 0
4 126 LEU QD 17 no 100.0 99.9 3.356 3.359 0.004 11 8 no 0.167 0 0
4 128 LEU QD 38 no 55.0 18.9 0.332 1.753 1.421 8 6 yes 2.518 11 14
4 131 VAL QG 52 no 85.0 86.6 1.551 1.790 0.239 6 3 yes 1.073 3 6
4 136 LEU QD 79 no 10.0 70.6 0.020 0.029 0.008 1 1 no 0.000 0 0
4 141 LEU QD 78 no 55.0 96.8 0.013 0.014 0.000 1 0 no 0.088 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 3:19:16 PM GMT (wattos1)