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 |
|
|
506353 |
1wjp   |
10038 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wjp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_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 20
_Stereo_assign_list.Total_e_low_states 0.046
_Stereo_assign_list.Total_e_high_states 329.727
_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 10 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QG 105 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.219 0 0
1 16 VAL QG 7 no 100.0 100.0 5.269 5.270 0.001 31 11 no 0.046 0 0
1 17 TYR QB 23 no 100.0 100.0 2.376 2.377 0.000 17 7 no 0.041 0 0
1 18 GLN QB 36 no 100.0 100.0 3.820 3.820 0.000 13 3 no 0.024 0 0
1 18 GLN QE 66 no 100.0 100.0 3.202 3.202 0.000 7 2 no 0.006 0 0
1 18 GLN QG 8 no 100.0 100.0 5.539 5.540 0.001 24 9 no 0.042 0 0
1 19 CYS QB 11 no 100.0 100.0 1.587 1.588 0.001 20 4 no 0.043 0 0
1 20 ARG QB 56 no 100.0 99.8 1.144 1.146 0.002 9 4 no 0.123 0 0
1 20 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 20 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QB 54 no 100.0 100.0 0.918 0.919 0.000 10 4 no 0.040 0 0
1 21 LEU QD 4 no 100.0 100.0 33.178 33.181 0.003 34 13 no 0.069 0 0
1 22 CYS QB 79 no 100.0 100.0 0.528 0.528 0.000 6 0 no 0.028 0 0
1 23 ASN QD 80 no 100.0 100.0 2.003 2.004 0.001 6 1 no 0.073 0 0
1 25 LYS QB 55 no 100.0 100.0 2.248 2.248 0.000 9 3 no 0.000 0 0
1 25 LYS QG 22 no 100.0 100.0 2.168 2.169 0.000 17 7 no 0.067 0 0
1 26 LEU QB 10 no 100.0 100.0 3.021 3.021 0.000 22 8 no 0.022 0 0
1 26 LEU QD 1 no 100.0 100.0 20.765 20.765 0.001 53 24 no 0.050 0 0
1 27 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 52 no 100.0 100.0 1.111 1.112 0.000 10 3 no 0.058 0 0
1 29 LEU QB 37 no 100.0 100.0 1.343 1.343 0.000 13 4 no 0.058 0 0
1 29 LEU QD 38 no 100.0 100.0 7.803 7.803 0.000 13 5 no 0.012 0 0
1 30 LEU QB 31 no 100.0 99.9 2.560 2.562 0.002 14 7 no 0.081 0 0
1 30 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 31 GLU QB 30 no 100.0 100.0 0.690 0.691 0.000 14 5 no 0.042 0 0
1 31 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 32 GLN QB 27 no 100.0 100.0 0.924 0.924 0.000 15 8 no 0.006 0 0
1 32 GLN QE 35 no 100.0 100.0 1.094 1.094 0.000 13 3 no 0.012 0 0
1 32 GLN QG 13 no 100.0 100.0 3.460 3.460 0.000 20 8 no 0.035 0 0
1 35 HIS QB 21 no 100.0 100.0 1.132 1.133 0.000 17 5 no 0.060 0 0
1 36 GLU QB 63 no 100.0 100.0 1.978 1.978 0.000 8 1 no 0.000 0 0
1 36 GLU QG 43 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.098 0 0
1 37 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 38 LEU QB 51 no 100.0 99.5 0.896 0.900 0.004 10 3 no 0.134 0 0
1 38 LEU QD 18 no 100.0 100.0 11.331 11.334 0.003 18 6 no 0.078 0 0
1 39 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 40 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 40 ARG QD 96 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.075 0 0
1 41 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.085 0 0
1 44 VAL QG 6 no 100.0 100.0 44.291 44.291 0.000 31 10 no 0.042 0 0
1 45 CYS QB 15 no 100.0 100.0 0.723 0.724 0.000 19 4 no 0.016 0 0
1 46 PRO QB 92 no 100.0 100.0 1.790 1.790 0.000 4 0 no 0.000 0 0
1 46 PRO QD 34 no 100.0 99.8 1.417 1.419 0.002 13 2 no 0.150 0 0
1 46 PRO QG 61 no 100.0 100.0 0.495 0.495 0.000 8 0 no 0.025 0 0
1 47 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 CYS QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 50 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 50 LEU QD 20 no 100.0 100.0 3.059 3.060 0.000 17 2 no 0.036 0 0
1 51 ARG QG 45 no 100.0 100.0 0.382 0.382 0.000 11 4 no 0.042 0 0
1 52 PHE QB 9 no 100.0 100.0 2.279 2.279 0.000 22 7 no 0.035 0 0
1 53 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 54 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0
1 55 PRO QB 64 no 100.0 100.0 4.103 4.103 0.000 8 2 no 0.000 0 0
1 55 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 55 PRO QG 60 no 100.0 99.9 1.589 1.590 0.001 8 0 no 0.132 0 0
1 56 GLU QB 74 no 100.0 100.0 0.430 0.430 0.000 6 0 no 0.007 0 0
1 56 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 57 LEU QB 24 no 100.0 100.0 2.879 2.879 0.000 17 9 no 0.009 0 0
1 57 LEU QD 5 no 100.0 100.0 38.481 38.481 0.000 33 14 no 0.036 0 0
1 58 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 59 GLN QG 26 no 100.0 100.0 2.221 2.222 0.001 15 2 no 0.134 0 0
1 60 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.084 0 0
1 62 GLU QB 19 no 100.0 99.9 1.565 1.567 0.002 17 0 no 0.143 0 0
1 64 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 65 CYS QB 17 no 100.0 100.0 1.639 1.639 0.000 18 2 no 0.019 0 0
1 66 GLU QB 62 no 100.0 100.0 1.255 1.255 0.000 8 1 no 0.041 0 0
1 67 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 68 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.021 0 0
1 68 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 69 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 70 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 LEU QD 2 no 100.0 100.0 26.821 26.821 0.000 35 5 no 0.046 0 0
1 72 CYS QB 32 no 100.0 99.4 0.709 0.713 0.004 13 0 no 0.101 0 0
1 73 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.047 0 0
1 73 LEU QD 14 no 100.0 100.0 10.671 10.671 0.000 19 2 no 0.014 0 0
1 75 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 77 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 79 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 80 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 86 TRP QB 44 no 100.0 100.0 0.675 0.675 0.000 11 0 no 0.021 0 0
1 87 ARG QD 33 no 100.0 100.0 2.877 2.877 0.000 13 2 no 0.010 0 0
1 87 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 HIS QB 28 no 100.0 100.0 1.484 1.484 0.000 14 2 no 0.019 0 0
1 89 GLN QB 25 no 100.0 100.0 2.405 2.405 0.000 15 2 no 0.073 0 0
1 89 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QG 16 no 100.0 100.0 0.428 0.428 0.000 18 2 no 0.011 0 0
1 90 VAL QG 3 no 100.0 100.0 24.246 24.247 0.001 35 13 no 0.081 0 0
1 91 GLU QB 67 no 100.0 100.0 0.277 0.277 0.000 7 3 no 0.031 0 0
1 91 GLU QG 39 no 100.0 99.9 0.262 0.262 0.000 13 6 no 0.031 0 0
1 92 VAL QG 12 no 100.0 100.0 26.876 26.876 0.000 20 6 no 0.015 0 0
1 93 HIS QB 40 no 100.0 99.8 1.260 1.263 0.003 12 0 no 0.137 0 0
1 94 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 95 GLN QB 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 95 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.064 0 0
1 97 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 MET QB 88 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.087 0 0
1 98 MET QG 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 100 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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