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 |
|
|
502006 |
2l7x   |
17383 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 3.170
_Stereo_assign_list.Total_e_high_states 119.172
_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 2 GLU QB 35 no 100.0 100.0 1.337 1.337 0.000 6 0 no 0.000 0 0
1 3 LEU QB 64 no 100.0 100.0 0.122 0.122 0.000 3 0 no 0.000 0 0
1 4 LYS QB 34 no 100.0 100.0 0.116 0.116 0.000 6 0 no 0.000 0 0
1 5 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLN QB 33 no 100.0 100.0 0.122 0.122 0.000 6 0 no 0.000 0 0
1 8 CYS QB 6 no 100.0 97.6 0.210 0.216 0.005 23 4 no 0.072 0 0
1 10 ILE QG 44 no 100.0 100.0 0.051 0.051 0.000 5 2 no 0.179 0 0
1 11 CYS QB 15 no 100.0 99.9 1.088 1.089 0.001 15 6 no 0.030 0 0
1 12 GLU QB 63 no 100.0 94.8 1.297 1.368 0.071 3 0 no 0.193 0 0
1 16 VAL QG 42 no 100.0 96.9 1.189 1.227 0.038 5 0 no 0.187 0 0
1 17 ASN QB 41 no 100.0 92.2 0.866 0.939 0.074 5 0 no 0.212 0 0
1 17 ASN QD 22 yes 100.0 85.8 0.178 0.207 0.029 9 2 no 0.155 0 0
1 20 ASP QB 27 no 100.0 100.0 0.207 0.207 0.000 8 0 no 0.000 0 0
1 22 GLU QB 59 no 100.0 98.5 0.101 0.103 0.002 4 0 no 0.040 0 0
1 23 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 MET QG 68 no 100.0 99.9 2.763 2.767 0.003 1 0 no 0.056 0 0
1 24 HIS QB 12 no 100.0 40.9 1.037 2.535 1.498 16 6 no 0.199 0 0
1 25 ASP QB 17 no 100.0 99.4 1.797 1.808 0.011 11 0 no 0.097 0 0
1 26 LEU QB 20 no 100.0 85.7 1.260 1.471 0.211 10 3 no 0.320 0 0
1 27 ASN QB 9 no 100.0 98.2 4.567 4.650 0.083 19 0 no 0.257 0 0
1 27 ASN QD 18 yes 100.0 94.3 2.443 2.591 0.148 11 5 no 0.320 0 0
1 28 CYS QB 7 no 100.0 99.0 2.657 2.685 0.028 22 10 no 0.124 0 0
1 29 SER QB 5 no 100.0 86.3 0.672 0.778 0.107 23 4 no 0.198 0 0
1 30 TYR QB 11 no 100.0 98.7 0.870 0.881 0.011 16 0 no 0.075 0 0
1 31 ASN QB 10 no 100.0 24.6 0.034 0.137 0.103 17 7 no 0.318 0 0
1 31 ASN QD 58 yes 100.0 100.0 0.566 0.566 0.000 4 0 no 0.000 0 0
1 33 CYS QB 8 no 100.0 100.0 0.915 0.915 0.000 20 5 no 0.000 0 0
1 34 PRO QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.027 0 0
1 35 TYR QB 32 no 100.0 98.9 0.907 0.917 0.010 6 0 no 0.100 0 0
1 36 CYS QB 40 no 100.0 98.0 1.182 1.206 0.024 5 0 no 0.154 0 0
1 38 SER QB 26 no 100.0 99.9 0.685 0.686 0.001 8 0 no 0.028 0 0
1 39 ARG QB 39 no 100.0 99.1 2.069 2.088 0.019 5 0 no 0.140 0 0
1 40 LEU QB 21 no 100.0 100.0 0.796 0.796 0.000 9 0 no 0.000 0 0
1 40 LEU QD 1 no 100.0 97.8 5.359 5.481 0.122 56 22 no 0.222 0 0
1 42 SER QB 43 no 100.0 99.2 0.969 0.977 0.008 5 1 no 0.090 0 0
1 43 ASP QB 38 no 100.0 98.6 0.673 0.683 0.009 5 0 no 0.092 0 0
1 45 LEU QB 14 no 100.0 99.3 3.929 3.956 0.026 15 3 no 0.137 0 0
1 45 LEU QD 3 no 100.0 99.8 22.329 22.384 0.056 42 16 no 0.177 0 0
1 47 ARG QB 56 no 100.0 100.0 1.003 1.003 0.000 4 0 no 0.000 0 0
1 48 HIS QB 16 no 100.0 98.0 1.410 1.438 0.028 13 7 no 0.168 0 0
1 49 VAL QG 2 no 100.0 99.4 16.198 16.293 0.096 50 13 no 0.222 0 0
1 51 GLN QB 55 no 100.0 99.7 3.610 3.620 0.010 4 0 no 0.098 0 0
1 51 GLN QG 19 no 100.0 99.5 1.103 1.108 0.005 10 0 no 0.052 0 0
1 52 CYS QB 31 no 100.0 100.0 0.112 0.112 0.000 6 0 no 0.000 0 0
1 54 LYS QB 30 no 100.0 100.0 0.959 0.959 0.000 6 0 no 0.000 0 0
1 55 ARG QB 13 no 100.0 72.2 0.097 0.134 0.037 15 0 no 0.158 0 0
1 56 LYS QB 54 no 100.0 100.0 0.128 0.128 0.000 4 0 no 0.000 0 0
1 57 GLU QB 53 no 100.0 100.0 1.020 1.020 0.000 4 0 no 0.000 0 0
1 58 LYS QB 36 no 100.0 100.0 0.122 0.122 0.000 6 1 no 0.000 0 0
1 59 VAL QG 4 no 100.0 98.7 7.155 7.251 0.095 28 3 no 0.241 0 0
1 60 GLU QB 52 no 100.0 100.0 0.969 0.969 0.000 4 0 no 0.000 0 0
1 61 GLU QB 25 no 100.0 4.9 0.005 0.099 0.095 8 0 no 0.217 0 0
1 63 GLU QB 51 no 100.0 100.0 0.835 0.835 0.000 4 0 no 0.000 0 0
1 64 LEU QB 29 no 100.0 99.1 1.132 1.141 0.010 6 0 no 0.075 0 0
1 64 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QB 24 no 100.0 100.0 0.735 0.735 0.000 8 0 no 0.012 0 0
1 66 LEU QB 50 no 100.0 100.0 1.186 1.186 0.000 4 0 no 0.000 0 0
1 66 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASN QB 28 no 100.0 98.7 1.587 1.608 0.021 6 0 no 0.131 0 0
1 68 LEU QB 23 no 100.0 96.3 1.814 1.885 0.071 8 0 no 0.176 0 0
1 68 LEU QD 61 no 100.0 100.0 1.494 1.494 0.000 3 0 no 0.000 0 0
1 69 GLU QB 48 no 100.0 100.0 0.121 0.121 0.000 4 0 no 0.000 0 0
1 69 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 ARG QB 37 no 100.0 99.9 2.536 2.538 0.001 5 0 no 0.038 0 0
1 73 TRP QB 47 no 100.0 99.9 1.308 1.310 0.001 4 0 no 0.037 0 0
1 74 VAL QG 46 no 100.0 100.0 1.268 1.268 0.000 4 0 no 0.000 0 0
1 75 VAL QG 60 no 100.0 100.0 1.288 1.288 0.000 3 0 no 0.000 0 0
1 76 ARG QB 45 no 100.0 100.0 1.442 1.443 0.001 4 0 no 0.026 0 0
stop_
save_
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