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 |
|
|
444233 |
2kgo   |
16214 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kgo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.2
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 5.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 37.405
_Stereo_assign_list.Total_e_high_states 187.815
_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 21 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 TRP QB 46 no 100.0 100.0 1.074 1.074 0.000 9 0 no 0.000 0 0
1 28 ASP QB 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0
1 31 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ASN QD 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 33 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QG 50 no 0.0 0.0 0.000 0.026 0.026 8 0 no 0.348 0 0
1 34 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 ASN QB 63 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.087 0 0
1 37 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 14 no 100.0 99.6 5.080 5.100 0.020 19 0 no 0.233 0 0
1 43 ILE QG 41 no 100.0 100.0 0.178 0.178 0.000 10 0 no 0.000 0 0
1 45 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ARG QB 54 no 100.0 100.0 0.514 0.514 0.000 7 0 no 0.026 0 0
1 47 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 49 GLU QB 33 no 100.0 99.7 1.151 1.155 0.003 13 0 no 0.145 0 0
1 49 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ILE QG 52 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.185 0 0
1 51 PRO QB 53 no 100.0 99.8 0.856 0.857 0.001 7 0 no 0.077 0 0
1 51 PRO QD 19 no 100.0 99.2 1.695 1.709 0.014 17 4 no 0.185 0 0
1 51 PRO QG 45 no 100.0 96.0 0.387 0.404 0.016 9 0 no 0.305 0 0
1 52 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 56 LEU QD 3 no 100.0 98.7 4.580 4.643 0.063 40 11 no 0.235 0 0
1 57 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QB 34 no 100.0 100.0 2.386 2.387 0.001 13 4 no 0.076 0 0
1 59 CYS QB 6 no 100.0 100.0 1.595 1.595 0.000 27 5 no 0.039 0 0
1 60 GLU QB 48 no 100.0 100.0 3.364 3.365 0.001 9 4 no 0.102 0 0
1 60 GLU QG 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 61 GLU QB 27 no 100.0 100.0 0.985 0.985 0.000 15 2 no 0.000 0 0
1 61 GLU QG 13 no 100.0 99.3 1.532 1.542 0.010 20 5 no 0.144 0 0
1 62 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLY QA 29 no 100.0 99.4 4.996 5.025 0.029 15 4 no 0.191 0 0
1 65 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 PRO QD 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.116 0 0
1 65 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 66 ILE QG 5 no 100.0 100.0 2.827 2.828 0.000 30 9 no 0.065 0 0
1 67 PRO QB 36 no 100.0 100.0 1.495 1.495 0.000 12 0 no 0.018 0 0
1 67 PRO QD 10 no 100.0 100.0 1.215 1.216 0.000 24 8 no 0.054 0 0
1 67 PRO QG 20 no 100.0 100.0 0.305 0.305 0.000 16 1 no 0.052 0 0
1 68 GLN QB 44 no 100.0 100.0 1.056 1.056 0.000 10 4 no 0.003 0 0
1 68 GLN QE 30 no 100.0 99.5 2.882 2.898 0.015 14 3 no 0.319 0 0
1 70 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QG 18 no 100.0 99.6 2.763 2.773 0.010 17 4 no 0.162 0 0
1 71 ARG QB 26 no 100.0 100.0 2.284 2.285 0.001 15 1 no 0.107 0 0
1 71 ARG QG 16 no 100.0 100.0 3.812 3.812 0.000 18 4 no 0.060 0 0
1 72 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 74 ILE QG 21 no 100.0 99.8 3.118 3.123 0.006 16 4 no 0.155 0 0
1 75 PRO QD 28 no 95.0 99.7 0.048 0.049 0.000 15 4 no 0.053 0 0
1 75 PRO QG 80 no 100.0 100.0 0.380 0.380 0.000 3 1 no 0.000 0 0
1 76 GLY QA 15 no 100.0 99.8 1.238 1.240 0.002 18 2 no 0.121 0 0
1 77 VAL QG 1 no 100.0 99.9 25.938 25.962 0.024 66 14 no 0.235 0 0
1 78 ARG QB 31 no 20.0 47.0 0.002 0.005 0.003 14 6 no 0.132 0 0
1 78 ARG QD 38 no 100.0 0.0 0.000 0.015 0.015 12 6 no 0.212 0 0
1 78 ARG QG 56 no 100.0 100.0 1.685 1.685 0.000 7 3 no 0.028 0 0
1 79 LEU QB 11 no 100.0 99.0 1.031 1.042 0.011 23 8 no 0.172 0 0
1 79 LEU QD 2 no 100.0 99.7 24.018 24.079 0.061 58 23 no 0.343 0 0
1 80 CYS QB 7 no 100.0 99.9 1.126 1.127 0.001 27 7 no 0.099 0 0
1 81 ILE QG 23 no 100.0 99.7 0.208 0.209 0.001 16 5 no 0.071 0 0
1 84 GLN QE 4 no 100.0 99.6 2.974 2.985 0.012 37 9 no 0.190 0 0
1 84 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 85 GLN QB 22 no 100.0 100.0 2.126 2.126 0.000 16 5 no 0.027 0 0
1 85 GLN QE 12 no 100.0 99.9 1.591 1.592 0.001 21 9 no 0.085 0 0
1 85 GLN QG 24 no 100.0 100.0 1.508 1.508 0.000 16 6 no 0.069 0 0
1 86 GLU QG 8 no 100.0 100.0 0.418 0.418 0.000 25 4 no 0.000 0 0
1 87 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 89 LEU QB 32 no 100.0 99.7 0.390 0.391 0.001 14 7 no 0.152 0 0
1 89 LEU QD 9 no 100.0 100.0 1.848 1.848 0.000 25 9 no 0.036 0 0
1 90 GLN QB 55 no 100.0 98.9 0.651 0.659 0.007 7 2 no 0.347 0 0
1 90 GLN QE 35 no 100.0 97.1 0.130 0.134 0.004 13 7 no 0.154 0 0
1 90 GLN QG 25 no 100.0 98.2 1.118 1.138 0.020 15 0 no 0.217 0 0
1 91 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 92 PRO QB 47 no 95.0 50.8 0.858 1.689 0.831 9 4 yes 1.308 2 5
1 92 PRO QD 39 no 100.0 99.3 0.786 0.791 0.006 11 2 no 0.158 0 0
1 94 TYR QD 17 no 50.0 14.8 2.484 16.740 14.256 17 4 yes 2.850 83 109
1 94 TYR QE 51 no 50.0 14.4 1.102 7.676 6.574 8 2 yes 2.963 29 32
1 96 GLY QA 93 no 100.0 0.0 0.000 4.730 4.730 2 2 no 0.000 0 0
1 97 TYR QD 40 yes 85.0 75.8 14.453 19.066 4.613 10 0 yes 4.129 16 21
1 97 TYR QE 49 yes 85.0 62.9 10.167 16.167 6.000 8 0 yes 3.732 18 18
1 99 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 107 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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