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 |
|
|
398151 |
1t6w   |
6201 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1t6w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 0.371
_Stereo_assign_list.Total_e_high_states 169.857
_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 4 GLY QA 67 no 45.0 97.1 0.008 0.008 0.000 2 0 no 0.030 0 0
1 6 VAL QG 20 no 100.0 97.7 1.763 1.805 0.041 7 0 no 0.207 0 0
1 8 GLY QA 12 no 90.0 82.4 0.137 0.166 0.029 8 2 no 0.154 0 0
1 10 LEU QB 51 no 100.0 100.0 0.149 0.149 0.000 3 0 no 0.021 0 0
1 10 LEU QD 8 no 100.0 99.9 2.832 2.835 0.003 11 0 no 0.062 0 0
1 11 GLY QA 42 no 100.0 100.0 0.037 0.037 0.000 4 0 no 0.008 0 0
1 12 HIS QB 19 no 100.0 99.9 3.400 3.405 0.005 7 0 no 0.083 0 0
1 13 GLY QA 41 no 100.0 99.7 0.342 0.343 0.001 4 0 no 0.044 0 0
1 14 ILE QG 79 no 100.0 100.0 0.220 0.220 0.000 1 0 no 0.000 0 0
1 15 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 15 no 100.0 100.0 1.668 1.668 0.000 8 4 no 0.007 0 0
1 16 LEU QD 3 no 100.0 99.9 13.357 13.365 0.007 29 10 no 0.088 0 0
1 18 ILE QG 14 no 100.0 95.5 0.405 0.424 0.019 8 3 no 0.098 0 0
1 19 PRO QD 52 no 100.0 94.5 0.100 0.105 0.006 3 1 no 0.075 0 0
1 21 PHE QB 9 no 100.0 85.0 0.118 0.139 0.021 10 0 no 0.116 0 0
1 23 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 78 no 80.0 100.0 0.073 0.073 0.000 1 0 no 0.000 0 0
1 27 ILE QG 24 no 100.0 95.6 0.420 0.440 0.019 6 0 no 0.119 0 0
1 28 ASP QB 30 no 100.0 100.0 0.673 0.673 0.000 5 0 no 0.019 0 0
1 29 GLU QB 77 no 75.0 98.1 0.060 0.061 0.001 1 0 no 0.104 0 0
1 30 VAL QG 11 no 100.0 100.0 17.575 17.575 0.001 9 0 no 0.043 0 0
1 31 ARG QB 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.045 0 0
1 32 TRP QB 40 no 100.0 100.0 0.488 0.488 0.000 4 0 no 0.025 0 0
1 34 ARG QB 26 no 100.0 100.0 0.500 0.500 0.000 6 2 no 0.008 0 0
1 34 ARG QD 70 no 95.0 100.0 0.335 0.335 0.000 2 2 no 0.003 0 0
1 35 GLY QA 39 no 100.0 99.6 1.228 1.234 0.005 4 0 no 0.088 0 0
1 38 LEU QB 63 no 100.0 81.3 0.031 0.038 0.007 2 0 no 0.096 0 0
1 38 LEU QD 5 no 100.0 100.0 14.656 14.660 0.004 19 0 no 0.086 0 0
1 39 VAL QG 4 no 100.0 99.9 13.946 13.958 0.012 23 0 no 0.089 0 0
1 41 GLU QG 38 no 100.0 99.3 0.472 0.475 0.003 4 0 no 0.107 0 0
1 42 PHE QB 37 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.142 0 0
1 44 ARG QB 36 no 100.0 99.8 0.456 0.457 0.001 4 0 no 0.105 0 0
1 44 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 MET QB 50 no 100.0 99.7 0.340 0.342 0.001 3 0 no 0.050 0 0
1 48 PRO QB 76 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.102 0 0
1 49 PHE QB 23 no 100.0 99.9 0.614 0.614 0.001 6 0 no 0.044 0 0
1 50 LEU QB 75 no 100.0 97.6 0.079 0.081 0.002 1 0 no 0.067 0 0
1 50 LEU QD 6 no 100.0 100.0 8.007 8.010 0.003 16 0 no 0.056 0 0
1 51 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLY QA 49 no 85.0 70.2 0.056 0.080 0.024 3 0 no 0.253 0 0
1 55 PHE QB 43 no 100.0 76.4 0.014 0.019 0.004 4 1 no 0.055 0 0
1 57 ILE QG 74 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.014 0 0
1 58 LEU QB 60 no 95.0 70.9 0.000 0.000 0.000 2 0 no 0.004 0 0
1 58 LEU QD 29 no 100.0 100.0 2.013 2.013 0.000 5 0 no 0.024 0 0
1 61 GLY QA 35 no 100.0 100.0 0.392 0.392 0.000 4 0 no 0.019 0 0
1 62 ASP QB 34 no 100.0 99.9 0.561 0.562 0.001 4 0 no 0.045 0 0
1 63 LEU QB 10 no 100.0 99.9 1.758 1.759 0.001 10 6 no 0.049 0 0
1 63 LEU QD 1 no 100.0 100.0 25.702 25.708 0.006 35 6 no 0.062 0 0
1 64 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 ILE QG 13 no 100.0 99.6 0.502 0.504 0.002 8 3 no 0.049 0 0
1 66 LYS QB 48 no 100.0 99.9 0.131 0.131 0.000 3 0 no 0.017 0 0
1 67 ASN QB 59 no 75.0 100.0 0.024 0.024 0.000 2 0 no 0.003 0 0
1 68 LEU QB 33 no 100.0 99.7 0.111 0.112 0.000 4 0 no 0.027 0 0
1 68 LEU QD 21 no 100.0 99.2 1.788 1.802 0.014 7 2 no 0.104 0 0
1 70 ARG QB 47 no 90.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 71 ASP QB 58 no 35.0 95.9 0.132 0.138 0.006 2 0 no 0.128 0 0
1 73 SER QB 57 no 45.0 99.8 0.034 0.034 0.000 2 0 no 0.026 0 0
1 74 GLY QA 46 no 100.0 92.0 0.178 0.194 0.016 3 0 no 0.175 0 0
1 76 TYR QB 25 no 100.0 100.0 0.349 0.349 0.000 6 2 no 0.014 0 0
1 77 ASN QB 22 no 100.0 100.0 0.835 0.835 0.000 7 4 no 0.035 0 0
1 77 ASN QD 28 no 100.0 100.0 0.847 0.847 0.000 6 4 no 0.018 0 0
1 78 VAL QG 2 no 100.0 99.9 34.946 34.979 0.033 34 7 no 0.110 0 0
1 80 VAL QG 7 no 100.0 99.8 3.720 3.727 0.007 11 0 no 0.056 0 0
1 81 TYR QB 18 no 100.0 84.6 0.026 0.031 0.005 7 0 no 0.206 0 0
1 82 SER QB 45 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.038 0 0
1 85 GLY QA 32 no 100.0 100.0 0.075 0.075 0.000 4 0 no 0.000 0 0
1 89 LEU QB 69 no 100.0 100.0 0.483 0.483 0.000 2 2 no 0.011 0 0
1 89 LEU QD 27 no 100.0 100.0 5.459 5.460 0.001 6 3 no 0.044 0 0
1 90 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 ASN QD 56 no 30.0 99.9 0.000 0.000 0.000 2 0 no 0.001 0 0
1 91 LYS QB 31 no 100.0 99.8 0.838 0.840 0.001 5 2 no 0.039 0 0
1 93 LEU QB 68 no 100.0 100.0 1.307 1.307 0.000 2 2 no 0.013 0 0
1 93 LEU QD 53 no 100.0 100.0 1.705 1.705 0.000 3 2 no 0.010 0 0
1 95 LEU QB 17 no 85.0 91.6 0.066 0.072 0.006 7 0 no 0.183 0 0
1 96 ARG QB 16 no 100.0 73.3 0.055 0.076 0.020 7 0 no 0.136 0 0
1 96 ARG QD 55 no 90.0 95.5 0.013 0.014 0.001 2 0 no 0.032 0 0
1 96 ARG QG 71 no 100.0 99.9 0.440 0.440 0.000 1 0 no 0.037 0 0
1 98 LEU QB 44 no 100.0 55.2 0.033 0.060 0.027 3 0 no 0.181 0 0
1 99 GLU QB 54 no 100.0 100.0 0.384 0.384 0.000 2 0 no 0.000 0 0
stop_
save_
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