NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585861 |
2mj0   |
19700 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mj0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 11.0
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 17.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 83.203
_Stereo_assign_list.Total_e_high_states 198.149
_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 MET QB 64 no 35.0 4.4 0.000 0.003 0.002 2 0 no 0.104 0 0
1 2 LEU QB 12 no 100.0 19.5 5.186 26.627 21.441 6 2 yes 4.006 40 40
1 2 LEU QD 3 yes 95.0 94.4 18.818 19.932 1.114 12 2 yes 2.307 6 7
1 4 CYS QB 39 no 100.0 100.0 0.532 0.532 0.000 4 1 no 0.000 0 0
1 5 LEU QD 2 no 100.0 100.0 26.989 26.991 0.002 15 2 no 0.081 0 0
1 6 ASN QB 63 no 35.0 83.5 0.018 0.022 0.004 2 0 no 0.164 0 0
1 7 CYS QB 11 no 100.0 99.6 3.977 3.992 0.015 6 2 no 0.174 0 0
1 8 PRO QD 37 no 100.0 100.0 0.204 0.204 0.000 4 0 no 0.000 0 0
1 9 GLU QB 10 yes 100.0 37.2 5.879 15.798 9.919 6 2 yes 3.026 42 59
1 9 GLU QG 38 no 45.0 4.4 0.008 0.187 0.179 4 1 no 0.517 0 1
1 10 MET QB 36 no 100.0 64.4 0.157 0.244 0.087 4 0 no 0.592 0 5
1 11 PHE QB 62 no 100.0 100.0 0.119 0.119 0.000 2 0 no 0.000 0 0
1 12 CYS QB 20 no 20.0 1.7 0.020 1.211 1.191 5 1 no 0.217 0 0
1 13 GLY QA 35 no 100.0 97.0 0.255 0.263 0.008 4 0 no 0.089 0 0
1 14 LYS QB 23 no 100.0 99.4 1.385 1.394 0.008 5 2 no 0.096 0 0
1 14 LYS QG 18 no 100.0 98.4 1.100 1.118 0.018 5 0 no 0.121 0 0
1 15 PHE QB 4 no 100.0 99.8 2.500 2.504 0.004 11 2 no 0.076 0 0
1 16 GLN QB 34 no 95.0 96.6 0.400 0.415 0.014 4 0 no 0.496 0 0
1 16 GLN QG 61 no 10.0 18.5 0.000 0.001 0.000 2 0 no 0.092 0 0
1 17 ILE QG 33 no 100.0 99.7 1.035 1.037 0.003 4 0 no 0.059 0 0
1 18 CYS QB 9 no 100.0 100.0 3.891 3.893 0.001 6 1 no 0.060 0 0
1 19 ARG QB 51 no 40.0 99.9 0.047 0.047 0.000 3 0 no 0.027 0 0
1 19 ARG QG 73 no 85.0 78.8 0.013 0.017 0.004 1 0 no 0.507 0 1
1 20 ASN QB 50 no 60.0 23.9 0.048 0.198 0.151 3 0 no 0.647 0 7
1 20 ASN QD 60 no 100.0 0.0 0.000 5.429 5.429 2 0 yes 2.471 28 28
1 21 GLY QA 72 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.089 0 0
1 22 GLU QB 22 no 100.0 23.5 4.985 21.199 16.214 5 2 yes 4.152 20 20
1 22 GLU QG 8 yes 100.0 45.0 1.463 3.254 1.791 6 0 yes 1.548 20 20
1 23 LYS QB 71 no 100.0 100.0 0.296 0.296 0.000 1 0 no 0.000 0 0
1 26 PHE QB 49 no 100.0 99.4 0.502 0.505 0.003 3 0 no 0.103 0 0
1 27 LYS QB 21 no 100.0 6.8 1.367 20.201 18.834 5 2 yes 4.471 20 20
1 27 LYS QD 70 yes 80.0 86.3 0.374 0.434 0.059 1 0 yes 1.026 1 1
1 28 LYS QE 69 no 65.0 76.3 0.466 0.610 0.145 1 0 yes 1.269 2 2
1 29 LEU QB 17 no 100.0 99.8 2.298 2.302 0.004 5 0 no 0.147 0 0
1 29 LEU QD 32 no 80.0 80.9 1.798 2.222 0.425 4 0 yes 1.315 3 11
1 30 HIS QB 48 no 80.0 100.0 0.262 0.262 0.000 3 0 no 0.039 0 0
1 31 GLN QB 31 no 40.0 6.0 0.005 0.082 0.077 4 0 no 0.301 0 0
1 31 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ARG QB 59 no 70.0 34.6 0.007 0.021 0.014 2 0 no 0.393 0 0
1 33 ARG QB 58 no 55.0 39.6 0.010 0.025 0.015 2 0 no 0.496 0 0
1 33 ARG QG 57 no 25.0 16.1 0.006 0.036 0.030 2 0 no 0.409 0 0
1 35 LEU QB 47 no 100.0 99.7 0.214 0.215 0.001 3 0 no 0.088 0 0
1 39 TYR QB 30 no 100.0 100.0 3.043 3.043 0.001 4 0 no 0.051 0 0
1 40 ILE QG 46 yes 100.0 100.0 0.243 0.243 0.000 3 0 no 0.000 0 0
1 41 ARG QB 6 no 100.0 99.4 5.643 5.676 0.033 9 2 no 0.395 0 0
1 42 GLY QA 45 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 CYS QB 19 no 100.0 100.0 0.705 0.705 0.000 5 1 no 0.000 0 0
1 47 CYS QB 56 no 90.0 99.4 0.019 0.019 0.000 2 0 no 0.041 0 0
1 48 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 48 PRO QD 29 no 100.0 98.8 1.740 1.761 0.021 4 0 no 0.171 0 0
1 50 GLY QA 44 yes 100.0 100.0 0.103 0.103 0.000 3 0 no 0.000 0 0
1 51 LYS QB 7 no 100.0 99.7 2.710 2.717 0.007 8 2 no 0.121 0 0
1 51 LYS QD 43 no 90.0 56.1 1.359 2.425 1.065 3 0 yes 2.430 8 9
1 52 PRO QB 67 no 100.0 100.0 0.049 0.049 0.000 1 0 no 0.000 0 0
1 52 PRO QD 5 no 100.0 95.1 0.205 0.216 0.011 9 2 no 0.123 0 0
1 52 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 TYR QB 66 no 75.0 62.0 0.012 0.019 0.007 1 0 no 0.188 0 0
1 54 GLU QG 27 yes 90.0 81.5 0.827 1.015 0.188 4 0 no 0.891 0 6
1 55 MET QB 16 no 100.0 59.4 0.540 0.909 0.369 5 0 yes 0.763 0 18
1 55 MET QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ILE QG 42 yes 100.0 61.8 6.825 11.052 4.226 3 0 yes 2.356 20 20
1 57 GLU QB 15 no 100.0 99.9 0.366 0.366 0.000 5 0 no 0.036 0 0
1 57 GLU QG 41 no 40.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 58 CYS QB 26 no 100.0 98.7 0.537 0.544 0.007 4 0 no 0.103 0 0
1 59 CYS QB 40 no 100.0 100.0 0.134 0.134 0.000 3 0 no 0.000 0 0
1 60 SER QB 53 no 90.0 88.5 0.219 0.247 0.028 2 0 no 0.704 0 1
1 62 ASP QB 25 no 100.0 97.4 1.155 1.185 0.031 4 0 no 0.198 0 0
1 63 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 LYS QG 24 no 100.0 100.0 0.063 0.063 0.000 4 0 no 0.367 0 0
1 64 CYS QB 14 no 100.0 100.0 0.437 0.437 0.000 5 0 no 0.000 0 0
1 65 ASN QB 13 no 100.0 97.8 0.148 0.152 0.003 6 4 no 0.085 0 0
1 65 ASN QD 1 no 100.0 99.9 1.214 1.216 0.002 18 5 no 0.085 0 0
1 66 ARG QB 52 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, May 20, 2024 9:06:08 AM GMT (wattos1)