NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
621418 |
5m4t   |
34055 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5m4t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.2
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 11.7
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 7.504
_Stereo_assign_list.Total_e_high_states 33.558
_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 LYS QB 39 no 45.7 20.0 0.008 0.041 0.033 9 7 no 0.340 0 0
1 4 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLN QB 45 no 100.0 100.0 0.000 0.000 0.000 8 5 no 0.042 0 0
1 6 GLN QB 42 no 74.3 55.0 0.026 0.047 0.021 8 3 no 0.577 0 1
1 8 GLU QB 48 no 11.4 98.1 0.010 0.010 0.000 7 3 no 0.000 0 0
1 8 GLU QG 69 no 94.3 92.7 0.002 0.003 0.000 2 2 no 0.220 0 0
1 9 SER QB 23 no 62.9 69.4 0.022 0.031 0.010 12 2 no 0.302 0 0
1 11 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 ASN QB 56 no 97.1 95.9 0.011 0.011 0.000 3 0 no 0.247 0 0
1 12 ASN QD 4 no 71.4 55.1 0.390 0.707 0.317 27 6 yes 1.537 4 32
1 13 LYS QB 14 no 100.0 99.0 2.092 2.114 0.022 17 10 no 0.210 0 0
1 13 LYS QD 62 no 45.7 63.4 0.036 0.057 0.021 2 1 no 0.674 0 1
1 13 LYS QG 68 no 54.3 97.1 0.110 0.113 0.003 2 2 no 0.302 0 0
1 14 GLU QG 59 no 51.4 97.6 0.102 0.104 0.002 3 3 no 0.000 0 0
1 15 LYS QB 61 no 97.1 99.7 0.009 0.009 0.000 2 1 no 0.050 0 0
1 15 LYS QD 49 no 60.0 39.8 0.504 1.267 0.763 6 1 yes 1.738 16 21
1 15 LYS QG 92 no 97.1 99.2 0.003 0.003 0.000 1 1 no 0.302 0 0
1 16 ILE QG 17 no 100.0 99.5 0.656 0.660 0.004 16 6 no 0.302 0 0
1 17 CYS QB 10 no 100.0 96.8 0.245 0.253 0.008 21 6 no 0.161 0 0
1 18 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 ASN QD 6 no 100.0 99.8 1.290 1.293 0.003 23 2 no 0.218 0 0
1 21 LYS QB 32 no 68.6 69.5 0.049 0.070 0.021 9 1 no 0.626 0 1
1 21 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 LYS QG 40 no 57.1 93.9 0.039 0.042 0.003 8 0 no 0.277 0 0
1 22 ASP QB 27 no 80.0 14.8 0.009 0.060 0.051 11 3 no 0.960 0 4
1 23 ASN QB 7 no 100.0 99.7 0.247 0.248 0.001 23 10 no 0.093 0 0
1 23 ASN QD 16 no 80.0 59.8 0.068 0.114 0.046 16 6 no 0.679 0 3
1 24 GLN QB 3 no 97.1 87.0 0.151 0.174 0.023 32 15 no 0.438 0 0
1 24 GLN QE 22 no 80.0 99.8 0.162 0.163 0.000 14 13 no 0.079 0 0
1 24 GLN QG 8 no 88.6 93.6 0.931 0.995 0.064 22 9 yes 1.098 1 1
1 25 LYS QB 54 no 82.9 90.4 0.926 1.024 0.098 4 4 no 0.175 0 0
1 27 CYS QB 5 no 17.1 5.0 0.007 0.146 0.139 24 7 no 0.815 0 3
1 28 GLU QB 29 no 94.3 95.9 1.701 1.774 0.074 10 1 yes 1.066 2 3
1 28 GLU QG 26 no 28.6 85.3 0.147 0.172 0.025 11 3 no 0.682 0 2
1 29 ASN QB 19 no 94.3 91.1 0.481 0.528 0.047 15 6 no 0.611 0 1
1 29 ASN QD 11 no 94.3 92.7 1.451 1.565 0.114 20 9 yes 1.349 2 2
1 30 LEU QB 76 no 25.7 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 30 LEU QD 2 no 82.9 16.3 0.325 1.993 1.668 35 10 yes 2.287 22 45
1 31 LYS QB 43 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.329 0 0
1 31 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 31 LYS QE 89 no 68.6 17.3 0.008 0.044 0.037 1 1 no 0.603 0 2
1 32 GLU QB 47 no 34.3 8.2 0.002 0.021 0.019 7 3 no 0.577 0 1
1 33 LYS QB 21 no 97.1 90.5 1.488 1.644 0.156 14 6 no 0.035 0 0
1 33 LYS QD 52 no 65.7 22.8 0.073 0.322 0.248 5 3 no 0.708 0 4
1 33 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 GLY QA 34 no 71.4 55.2 0.156 0.284 0.127 9 2 no 0.293 0 0
1 35 CYS QB 24 no 65.7 45.2 0.045 0.100 0.055 12 3 no 0.603 0 3
1 37 PHE QB 13 yes 100.0 100.0 0.301 0.301 0.000 17 7 no 0.036 0 0
1 38 ASN QB 9 no 97.1 95.7 1.058 1.105 0.048 21 6 yes 1.272 1 1
1 38 ASN QD 12 no 97.1 88.3 0.110 0.125 0.015 18 6 no 0.459 0 0
1 40 GLU QB 88 no 65.7 87.8 0.137 0.157 0.019 1 1 no 0.577 0 1
1 42 ASN QB 28 no 2.9 100.0 0.005 0.005 0.000 11 4 no 0.000 0 0
1 42 ASN QD 31 no 91.4 74.9 0.182 0.244 0.061 10 6 no 0.960 0 4
1 43 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 44 CYS QB 15 no 80.0 78.1 0.241 0.309 0.068 16 3 no 0.755 0 4
1 46 LEU QB 18 no 82.9 92.3 0.254 0.275 0.021 16 10 no 0.674 0 1
1 46 LEU QD 1 no 85.7 81.0 8.428 10.404 1.976 44 22 yes 1.980 32 46
1 47 LYS QB 35 yes 91.4 88.0 0.128 0.145 0.017 9 5 no 0.553 0 1
1 47 LYS QD 74 no 65.7 36.0 0.019 0.054 0.035 1 0 no 0.837 0 3
1 47 LYS QG 73 no 97.1 45.0 0.000 0.000 0.000 1 0 no 0.014 0 0
1 48 LYS QE 86 no 85.7 27.2 0.003 0.012 0.009 1 1 no 0.036 0 0
1 48 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 ASP QB 33 no 100.0 100.0 0.004 0.004 0.000 9 2 no 0.279 0 0
1 50 VAL QG 46 no 97.1 75.4 0.382 0.506 0.125 7 3 no 0.128 0 0
1 51 LYS QB 20 no 91.4 82.5 0.229 0.278 0.049 15 9 no 0.489 0 0
1 51 LYS QE 85 no 20.0 61.8 0.000 0.000 0.000 1 1 no 0.043 0 0
1 51 LYS QG 60 no 14.3 65.8 0.000 0.000 0.000 2 1 no 0.043 0 0
1 52 GLU QB 84 no 14.3 0.3 0.000 0.001 0.001 1 1 no 0.210 0 0
1 52 GLU QG 25 no 48.6 3.9 0.011 0.279 0.268 12 4 yes 1.166 1 15
1 53 LYS QB 44 no 60.0 6.3 0.002 0.036 0.033 8 5 no 0.340 0 0
1 53 LYS QE 67 no 65.7 1.6 0.000 0.032 0.031 2 2 no 0.340 0 0
1 53 LYS QG 41 no 77.1 70.0 0.006 0.009 0.003 8 3 no 0.232 0 0
1 54 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 GLU QG 82 no 37.1 9.6 0.017 0.182 0.165 1 1 no 0.133 0 0
1 56 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 LYS QB 30 no 42.9 3.9 0.001 0.027 0.026 10 6 no 0.340 0 0
1 59 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 LYS QG 72 no 2.9 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 GLU QB 38 no 88.6 95.8 0.078 0.081 0.003 9 6 no 0.866 0 5
1 62 GLU QB 37 no 82.9 22.2 0.001 0.005 0.004 9 6 no 0.261 0 0
1 64 LYS QB 36 no 54.3 8.3 0.001 0.015 0.014 9 6 no 0.489 0 0
1 64 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 ASP QB 53 no 74.3 47.8 0.135 0.282 0.147 4 0 yes 1.480 5 8
1 66 GLU QG 70 no 11.4 12.6 0.000 0.000 0.000 1 0 no 0.096 0 0
1 67 LYS QB 50 no 42.9 3.2 0.001 0.033 0.032 6 4 no 0.340 0 0
1 67 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 ASN QB 51 yes 82.9 74.6 0.320 0.428 0.109 5 1 yes 1.156 2 3
1 69 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 11:15:10 PM GMT (wattos1)