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 |
|
|
371621 |
1cn2   |
4218 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cn2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 27.6
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 9.583
_Stereo_assign_list.Total_e_high_states 38.811
_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 1 LYS QB 25 no 46.7 1.9 0.008 0.438 0.430 8 1 no 0.510 0 1
1 2 GLU QB 11 yes 100.0 95.3 1.268 1.331 0.063 12 0 no 0.318 0 0
1 2 GLU QG 14 no 80.0 41.9 1.028 2.455 1.427 11 0 yes 1.308 8 26
1 3 GLY QA 10 yes 100.0 93.9 0.340 0.362 0.022 13 4 no 0.367 0 0
1 4 TYR QB 24 yes 100.0 82.5 0.852 1.033 0.181 8 0 no 0.782 0 5
1 5 LEU QB 22 yes 80.0 87.7 0.168 0.191 0.024 9 4 no 0.400 0 0
1 5 LEU QD 2 no 46.7 67.6 0.351 0.519 0.168 28 6 yes 1.030 1 4
1 6 VAL QG 3 yes 100.0 97.0 4.695 4.839 0.144 24 4 no 0.863 0 4
1 7 ASP QB 13 yes 93.3 60.4 0.577 0.955 0.378 11 0 yes 1.410 1 7
1 8 LYS QB 51 no 100.0 33.9 0.024 0.072 0.047 4 0 no 0.352 0 0
1 8 LYS QG 58 no 80.0 56.5 0.051 0.091 0.039 2 0 no 0.547 0 3
1 9 ASN QB 34 no 100.0 69.5 0.180 0.259 0.079 6 0 no 0.272 0 0
1 11 GLY QA 15 no 60.0 69.9 0.115 0.164 0.049 11 6 no 0.508 0 1
1 12 CYS QB 50 no 100.0 62.1 0.014 0.022 0.008 4 0 no 0.382 0 0
1 16 CYS QB 53 no 93.3 76.3 0.033 0.043 0.010 3 0 no 0.420 0 0
1 17 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 35 yes 100.0 94.5 0.462 0.489 0.027 6 1 no 0.231 0 0
1 19 LEU QD 6 no 93.3 99.4 0.001 0.001 0.000 18 1 no 0.074 0 0
1 20 GLY QA 49 yes 100.0 94.8 0.484 0.510 0.026 4 0 no 0.354 0 0
1 21 ASP QB 48 yes 100.0 78.1 1.620 2.073 0.453 4 0 yes 0.923 0 11
1 22 ASN QB 23 yes 100.0 82.8 3.323 4.012 0.689 8 0 yes 0.856 0 13
1 24 TYR QB 29 no 86.7 24.5 0.081 0.328 0.248 7 0 yes 0.648 0 8
1 25 CYS QB 16 no 66.7 60.8 0.140 0.230 0.090 10 0 no 0.423 0 0
1 26 LEU QB 47 no 100.0 87.7 0.082 0.094 0.012 4 0 no 0.385 0 0
1 26 LEU QD 40 no 33.3 96.5 0.050 0.052 0.002 5 1 no 0.123 0 0
1 27 ARG QB 38 no 100.0 54.6 0.074 0.136 0.062 5 0 no 0.389 0 0
1 27 ARG QG 46 no 86.7 68.1 0.473 0.695 0.222 4 0 yes 1.108 1 6
1 28 GLU QB 37 no 60.0 93.4 0.592 0.633 0.041 5 0 no 0.277 0 0
1 29 CYS QB 33 no 66.7 17.3 0.025 0.147 0.121 6 0 no 0.483 0 0
1 30 LYS QB 45 no 66.7 7.7 0.005 0.065 0.060 4 0 no 0.283 0 0
1 32 GLN QB 32 no 100.0 84.0 0.304 0.362 0.058 6 0 no 0.414 0 0
1 33 TYR QB 12 no 80.0 22.2 0.081 0.366 0.285 12 4 no 0.000 0 0
1 34 GLY QA 44 no 80.0 44.2 0.045 0.101 0.056 4 0 no 0.561 0 1
1 36 GLY QA 43 no 46.7 43.3 0.003 0.006 0.003 4 0 no 0.144 0 0
1 38 GLY QA 36 no 100.0 42.3 0.065 0.154 0.089 5 0 no 0.478 0 0
1 39 GLY QA 20 no 86.7 70.9 0.029 0.041 0.012 9 1 no 0.278 0 0
1 40 TYR QB 28 yes 100.0 81.7 0.197 0.241 0.044 7 0 no 0.250 0 0
1 41 CYS QB 31 no 100.0 63.2 0.298 0.472 0.174 6 0 no 0.592 0 5
1 42 TYR QB 8 yes 86.7 80.4 0.180 0.224 0.044 14 0 no 0.553 0 1
1 46 CYS QB 17 no 66.7 91.0 1.286 1.413 0.127 10 2 yes 1.499 9 19
1 47 TRP QB 7 no 100.0 85.8 3.170 3.694 0.524 17 0 yes 0.657 0 14
1 48 CYS QB 9 yes 93.3 73.3 0.684 0.934 0.250 13 4 no 0.787 0 2
1 50 HIS QB 30 no 93.3 70.4 0.123 0.175 0.052 6 0 no 0.335 0 0
1 51 LEU QB 21 no 100.0 98.9 0.424 0.428 0.005 9 3 no 0.198 0 0
1 51 LEU QD 1 no 66.7 19.4 0.520 2.681 2.161 40 13 yes 1.521 9 33
1 52 TYR QB 19 no 100.0 73.7 0.185 0.251 0.066 9 0 no 0.230 0 0
1 54 GLN QB 27 no 60.0 57.5 0.308 0.535 0.227 7 0 yes 0.705 0 16
1 57 VAL QG 4 yes 100.0 91.7 0.937 1.022 0.084 23 5 no 0.000 0 0
1 58 TRP QB 39 yes 100.0 100.0 0.134 0.134 0.000 5 1 no 0.000 0 0
1 59 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 59 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 55 no 100.0 100.0 0.106 0.106 0.000 2 0 no 0.000 0 0
1 60 LEU QD 5 no 66.7 2.7 0.001 0.027 0.026 19 7 no 0.355 0 0
1 61 PRO QB 42 yes 100.0 97.2 0.757 0.779 0.022 4 0 no 0.222 0 0
1 61 PRO QD 18 no 80.0 75.5 0.019 0.025 0.006 10 4 no 0.355 0 0
1 64 ARG QB 41 no 100.0 86.7 0.277 0.319 0.042 4 0 no 0.320 0 0
1 65 CYS QB 26 no 100.0 95.0 1.944 2.047 0.103 7 0 no 0.549 0 2
1 66 SER QB 54 no 100.0 100.0 0.037 0.037 0.000 2 0 no 0.208 0 0
stop_
save_
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