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 |
|
|
391621 |
1pfd   |
4181 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pfd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 18
_Stereo_assign_list.Total_e_low_states 0.527
_Stereo_assign_list.Total_e_high_states 160.091
_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 3 TYR QB 7 no 100.0 99.9 8.947 8.955 0.008 38 12 no 0.098 0 0
1 4 ASN QB 54 no 100.0 99.7 2.811 2.818 0.007 20 6 no 0.111 0 0
1 4 ASN QD 36 no 100.0 99.4 2.718 2.734 0.016 25 14 no 0.122 0 0
1 5 VAL QG 1 no 100.0 100.0 1.725 1.725 0.000 65 19 no 0.000 0 0
1 6 LYS QB 13 no 100.0 99.9 1.859 1.860 0.002 34 18 no 0.064 0 0
1 6 LYS QE 67 no 100.0 97.2 0.334 0.344 0.010 16 10 no 0.157 0 0
1 6 LYS QG 41 no 100.0 99.7 0.313 0.314 0.001 24 9 no 0.068 0 0
1 7 LEU QB 28 no 100.0 99.8 1.023 1.025 0.002 27 10 no 0.063 0 0
1 7 LEU QD 10 no 100.0 100.0 0.041 0.041 0.000 36 8 no 0.000 0 0
1 8 ILE QG 23 no 100.0 100.0 5.311 5.313 0.001 29 8 no 0.048 0 0
1 10 PRO QB 55 no 100.0 98.2 0.935 0.951 0.017 20 9 no 0.179 0 0
1 10 PRO QD 22 no 100.0 95.6 1.248 1.306 0.058 29 8 no 0.199 0 0
1 10 PRO QG 66 no 100.0 93.9 0.434 0.462 0.028 16 8 no 0.179 0 0
1 11 ASP QB 63 no 100.0 99.4 1.256 1.263 0.007 17 4 no 0.113 0 0
1 12 GLY QA 51 no 100.0 98.6 1.000 1.014 0.014 21 6 no 0.134 0 0
1 13 GLU QB 59 no 100.0 98.9 1.008 1.019 0.011 19 8 no 0.104 0 0
1 13 GLU QG 47 no 100.0 99.9 3.232 3.234 0.002 23 8 no 0.080 0 0
1 14 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 27 5 no 0.000 0 0
1 15 GLU QB 53 no 100.0 99.3 0.475 0.478 0.004 20 5 no 0.106 0 0
1 16 PHE QB 14 no 100.0 99.9 3.120 3.124 0.003 33 6 no 0.099 0 0
1 17 LYS QB 43 no 100.0 99.9 1.578 1.579 0.002 23 5 no 0.051 0 0
1 17 LYS QD 38 no 100.0 99.9 4.110 4.116 0.006 24 5 no 0.104 0 0
1 18 CYS QB 8 no 100.0 100.0 4.307 4.307 0.000 37 14 no 0.011 0 0
1 19 ASP QB 33 no 100.0 100.0 2.043 2.044 0.001 25 5 no 0.068 0 0
1 20 ASP QB 37 no 100.0 99.9 0.993 0.994 0.001 24 2 no 0.069 0 0
1 21 ASP QB 74 no 100.0 99.9 1.270 1.271 0.002 13 0 no 0.083 0 0
1 22 VAL QG 6 no 38.9 100.0 0.002 0.002 0.000 38 9 no 0.000 0 0
1 24 VAL QG 2 no 100.0 100.0 4.204 4.204 0.000 46 16 no 0.000 0 0
1 25 LEU QB 83 no 88.9 99.8 1.319 1.321 0.002 8 0 no 0.097 0 0
1 26 ASP QB 64 no 100.0 99.3 0.390 0.393 0.003 16 4 no 0.073 0 0
1 27 GLN QE 84 no 38.9 99.8 0.147 0.147 0.000 4 0 no 0.061 0 0
1 29 GLU QG 77 no 100.0 99.9 0.420 0.421 0.000 11 0 no 0.055 0 0
1 31 GLU QG 52 no 100.0 97.9 2.311 2.360 0.049 20 0 no 0.176 0 0
1 32 GLY QA 80 no 100.0 100.0 0.026 0.026 0.000 10 0 no 0.000 0 0
1 33 ILE QG 56 no 100.0 99.7 2.266 2.273 0.007 19 3 no 0.101 0 0
1 34 ASP QB 73 no 100.0 99.9 2.190 2.193 0.003 13 0 no 0.078 0 0
1 35 ILE QG 68 no 55.6 99.7 0.422 0.423 0.001 15 5 no 0.073 0 0
1 36 PRO QD 49 no 83.3 96.9 0.327 0.337 0.010 22 5 no 0.219 0 0
1 36 PRO QG 60 no 100.0 100.0 0.004 0.004 0.000 18 4 no 0.113 0 0
1 37 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 ARG QB 89 no 38.9 100.0 0.085 0.085 0.000 2 0 no 0.000 0 0
1 42 GLY QA 79 no 83.3 98.9 0.414 0.419 0.004 10 0 no 0.195 0 0
1 49 GLY QA 17 no 100.0 99.5 1.395 1.402 0.007 31 3 no 0.100 0 0
1 50 LYS QB 34 no 100.0 100.0 0.579 0.579 0.000 25 10 no 0.028 0 0
1 50 LYS QD 58 no 100.0 98.7 0.855 0.867 0.012 19 7 no 0.157 0 0
1 50 LYS QE 69 no 100.0 90.5 0.074 0.081 0.008 15 9 no 0.123 0 0
1 51 VAL QG 3 no 100.0 100.0 2.376 2.376 0.000 43 12 no 0.000 0 0
1 52 VAL QG 46 no 100.0 100.0 1.811 1.811 0.000 23 8 no 0.000 0 0
1 53 SER QB 50 no 88.9 96.9 0.028 0.029 0.001 21 6 no 0.043 0 0
1 54 GLY QA 71 no 88.9 98.8 0.112 0.114 0.001 14 0 no 0.067 0 0
1 55 SER QB 81 no 88.9 98.1 0.258 0.263 0.005 10 2 no 0.099 0 0
1 56 ILE QG 44 no 100.0 99.8 1.021 1.023 0.002 23 6 no 0.082 0 0
1 57 ASP QB 42 no 100.0 100.0 8.607 8.608 0.001 23 2 no 0.045 0 0
1 58 GLN QB 24 no 100.0 99.7 3.071 3.081 0.011 29 12 no 0.117 0 0
1 58 GLN QE 5 no 100.0 99.7 10.407 10.439 0.032 39 25 no 0.124 0 0
1 58 GLN QG 32 no 100.0 99.6 1.282 1.288 0.006 26 12 no 0.108 0 0
1 61 GLN QE 62 no 100.0 99.8 2.844 2.849 0.005 18 10 no 0.126 0 0
1 64 LEU QB 40 no 100.0 99.8 3.058 3.064 0.005 24 9 no 0.082 0 0
1 64 LEU QD 25 no 77.8 100.0 0.039 0.039 0.000 29 13 no 0.000 0 0
1 65 ASP QB 72 no 100.0 99.9 1.042 1.044 0.001 14 2 no 0.047 0 0
1 66 ASP QB 82 no 100.0 100.0 0.813 0.813 0.000 9 1 no 0.000 0 0
1 67 GLU QB 65 no 100.0 99.5 1.023 1.028 0.005 16 6 no 0.088 0 0
1 67 GLU QG 75 no 100.0 99.5 1.532 1.540 0.008 12 4 no 0.086 0 0
1 68 GLN QB 16 no 100.0 99.9 2.898 2.901 0.004 33 13 no 0.057 0 0
1 68 GLN QE 11 no 100.0 99.5 3.936 3.954 0.018 35 15 no 0.126 0 0
1 68 GLN QG 26 no 100.0 99.9 6.732 6.741 0.009 28 13 no 0.121 0 0
1 69 MET QB 39 no 100.0 99.8 3.590 3.597 0.007 24 8 no 0.092 0 0
1 69 MET QG 35 no 100.0 99.4 2.122 2.136 0.014 25 14 no 0.100 0 0
1 70 ASP QB 78 no 100.0 99.4 0.188 0.189 0.001 10 0 no 0.043 0 0
1 72 GLY QA 30 no 100.0 96.7 0.248 0.256 0.009 26 6 no 0.123 0 0
1 73 TYR QB 18 no 100.0 100.0 3.292 3.293 0.001 31 8 no 0.039 0 0
1 74 VAL QG 15 no 38.9 100.0 0.010 0.010 0.000 33 13 no 0.000 0 0
1 75 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 TYR QB 29 no 100.0 100.0 7.408 7.409 0.000 26 6 no 0.037 0 0
1 81 PRO QB 19 no 100.0 99.9 1.967 1.970 0.002 31 17 no 0.071 0 0
1 81 PRO QD 9 no 100.0 99.8 0.953 0.955 0.002 37 17 no 0.071 0 0
1 81 PRO QG 4 no 100.0 99.6 3.837 3.854 0.017 40 23 no 0.103 0 0
1 83 SER QB 70 no 100.0 100.0 2.772 2.772 0.000 14 0 no 0.029 0 0
1 84 ASP QB 61 no 100.0 99.5 0.205 0.206 0.001 18 6 no 0.091 0 0
1 86 VAL QG 12 no 100.0 100.0 0.665 0.665 0.000 34 11 no 0.000 0 0
1 88 GLU QB 48 no 100.0 99.7 2.889 2.898 0.009 23 10 no 0.121 0 0
1 88 GLU QG 45 no 100.0 99.7 1.006 1.010 0.003 23 8 no 0.057 0 0
1 91 LYS QD 57 no 100.0 98.7 1.666 1.688 0.022 19 6 no 0.114 0 0
1 91 LYS QG 31 no 100.0 99.4 1.636 1.646 0.010 26 8 no 0.100 0 0
1 92 GLU QB 76 no 38.9 77.8 0.005 0.007 0.002 11 0 no 0.166 0 0
1 95 ILE QG 20 no 100.0 99.7 2.690 2.697 0.007 30 7 no 0.121 0 0
1 96 VAL QG 21 no 61.1 100.0 0.001 0.001 0.000 29 0 no 0.000 0 0
stop_
save_
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