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 |
|
|
617825 |
5utv   |
30247 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5utv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.846
_Stereo_assign_list.Total_e_high_states 172.701
_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 HIS QB 83 no 55.0 96.0 0.081 0.085 0.003 1 0 no 0.141 0 0
1 3 MET QB 85 no 25.0 100.0 0.163 0.163 0.000 1 1 no 0.000 0 0
1 6 VAL QG 62 no 100.0 96.9 5.319 5.489 0.170 9 4 yes 1.053 1 5
1 7 GLN QB 37 no 100.0 99.8 1.232 1.234 0.002 14 6 no 0.109 0 0
1 7 GLN QE 23 no 25.0 66.1 0.082 0.124 0.042 16 7 no 0.258 0 0
1 9 PHE QB 43 no 100.0 97.1 3.760 3.873 0.113 12 4 no 0.117 0 0
1 10 VAL QG 2 no 100.0 99.5 7.685 7.720 0.036 38 8 no 0.374 0 0
1 11 VAL QG 29 no 85.0 99.6 4.802 4.823 0.020 15 7 no 0.256 0 0
1 13 ILE QG 41 no 100.0 99.8 0.236 0.236 0.000 13 2 no 0.035 0 0
1 14 LEU QB 15 no 100.0 98.7 2.054 2.080 0.026 19 7 no 0.256 0 0
1 14 LEU QD 9 no 95.0 99.9 5.724 5.732 0.008 21 12 no 0.191 0 0
1 15 LEU QB 44 no 95.0 98.6 0.454 0.461 0.006 12 5 no 0.241 0 0
1 16 ASN QD 27 no 100.0 99.7 0.233 0.234 0.001 15 4 no 0.059 0 0
1 17 GLY QA 47 no 100.0 99.3 1.056 1.064 0.007 11 2 no 0.142 0 0
1 19 ARG QB 42 no 95.0 99.8 0.911 0.913 0.002 12 2 no 0.112 0 0
1 19 ARG QG 65 no 95.0 97.7 0.465 0.476 0.011 6 1 no 0.273 0 0
1 20 ASP QB 61 no 85.0 98.4 1.197 1.216 0.019 9 4 no 0.208 0 0
1 21 TRP QB 52 no 100.0 99.9 0.259 0.260 0.000 10 2 no 0.059 0 0
1 23 VAL QG 12 no 100.0 99.9 3.946 3.951 0.005 20 8 no 0.202 0 0
1 24 LEU QB 33 no 95.0 89.1 0.657 0.737 0.080 14 3 no 0.291 0 0
1 24 LEU QD 57 no 100.0 99.5 1.887 1.897 0.010 9 1 no 0.160 0 0
1 25 GLN QB 68 no 95.0 98.9 0.422 0.427 0.005 6 2 no 0.277 0 0
1 25 GLN QE 30 no 100.0 99.8 1.656 1.659 0.003 15 8 no 0.116 0 0
1 25 GLN QG 59 no 100.0 98.0 0.624 0.637 0.013 9 3 no 0.203 0 0
1 28 CYS QB 6 no 40.0 74.4 0.235 0.316 0.081 21 2 no 0.325 0 0
1 30 VAL QG 25 no 100.0 99.9 1.668 1.669 0.002 15 1 no 0.080 0 0
1 31 ASP QB 53 no 90.0 97.4 0.838 0.861 0.023 10 3 no 0.357 0 0
1 32 ARG QG 56 no 100.0 99.7 0.478 0.480 0.002 9 0 no 0.095 0 0
1 33 LYS QB 67 no 95.0 98.7 2.228 2.257 0.029 6 2 no 0.386 0 0
1 33 LYS QE 58 no 100.0 99.0 4.012 4.052 0.040 9 2 no 0.386 0 0
1 33 LYS QG 75 no 95.0 98.6 0.897 0.909 0.012 5 1 no 0.357 0 0
1 34 VAL QG 20 no 95.0 99.9 8.496 8.502 0.006 16 2 no 0.191 0 0
1 35 TYR QB 11 no 100.0 100.0 3.096 3.098 0.001 20 6 no 0.090 0 0
1 36 LYS QB 22 no 100.0 96.3 0.932 0.967 0.035 16 4 no 0.190 0 0
1 36 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 LYS QE 66 no 45.0 99.7 0.239 0.240 0.001 6 2 no 0.057 0 0
1 36 LYS QG 73 no 100.0 99.9 1.792 1.794 0.002 5 0 no 0.118 0 0
1 38 ILE QG 55 no 95.0 94.4 0.099 0.105 0.006 9 0 no 0.135 0 0
1 39 CYS QB 7 yes 100.0 96.5 0.312 0.323 0.011 21 4 no 0.187 0 0
1 40 LYS QB 40 no 90.0 98.3 1.653 1.682 0.029 13 2 no 0.453 0 0
1 40 LYS QD 80 no 85.0 96.9 0.812 0.838 0.026 3 1 no 0.453 0 0
1 40 LYS QE 81 no 90.0 99.5 0.856 0.860 0.004 2 0 no 0.127 0 0
1 40 LYS QG 51 no 25.0 97.4 0.623 0.640 0.017 10 1 no 0.159 0 0
1 41 ARG QB 17 no 100.0 100.0 3.219 3.220 0.002 17 0 no 0.083 0 0
1 41 ARG QD 46 no 100.0 34.6 0.003 0.008 0.005 11 0 no 0.098 0 0
1 41 ARG QG 50 no 100.0 97.6 1.008 1.033 0.025 11 3 no 0.228 0 0
1 42 GLY QA 49 no 100.0 98.3 0.037 0.038 0.001 11 3 no 0.222 0 0
1 43 ASN QB 63 no 100.0 99.5 0.777 0.781 0.004 8 2 no 0.110 0 0
1 43 ASN QD 48 no 100.0 99.8 2.537 2.542 0.005 11 3 no 0.091 0 0
1 45 TYR QB 38 no 100.0 99.8 4.389 4.399 0.009 13 1 no 0.251 0 0
1 46 LEU QB 16 no 80.0 61.1 0.078 0.128 0.050 18 2 no 0.399 0 0
1 46 LEU QD 5 no 45.0 98.5 1.783 1.810 0.027 24 7 no 0.219 0 0
1 47 CYS QB 13 no 100.0 99.8 4.157 4.164 0.008 19 4 no 0.119 0 0
1 48 PHE QB 36 no 100.0 99.9 0.527 0.528 0.001 14 5 no 0.069 0 0
1 49 ASP QB 39 no 95.0 96.5 1.344 1.394 0.049 13 2 no 0.519 0 1
1 50 ASP QB 64 no 95.0 99.4 0.700 0.704 0.004 6 1 no 0.097 0 0
1 52 ASN QB 54 no 100.0 98.2 1.661 1.691 0.030 9 0 no 0.194 0 0
1 52 ASN QD 8 no 100.0 99.7 2.856 2.865 0.009 21 5 no 0.133 0 0
1 53 LEU QB 28 no 100.0 98.1 0.213 0.217 0.004 15 5 no 0.121 0 0
1 53 LEU QD 3 no 100.0 99.7 5.801 5.818 0.017 37 11 no 0.301 0 0
1 54 TYR QB 10 no 80.0 93.1 0.105 0.113 0.008 20 5 no 0.140 0 0
1 56 ILE QG 14 no 100.0 99.9 3.046 3.048 0.002 19 5 no 0.127 0 0
1 58 GLY QA 31 no 100.0 99.0 0.363 0.367 0.004 14 1 no 0.150 0 0
1 60 VAL QG 26 no 100.0 99.9 10.957 10.963 0.006 15 2 no 0.134 0 0
1 61 VAL QG 18 no 100.0 100.0 9.838 9.840 0.003 17 4 no 0.063 0 0
1 62 LEU QB 60 no 100.0 100.0 0.008 0.008 0.000 9 4 no 0.132 0 0
1 62 LEU QD 35 no 100.0 99.9 13.571 13.578 0.007 14 5 no 0.146 0 0
1 63 LYS QB 71 no 95.0 99.9 0.153 0.154 0.000 6 3 no 0.034 0 0
1 63 LYS QE 70 no 95.0 99.8 2.119 2.123 0.004 6 3 no 0.143 0 0
1 63 LYS QG 84 no 45.0 99.5 0.167 0.167 0.001 1 1 no 0.112 0 0
1 64 PHE QB 19 no 100.0 99.5 0.037 0.037 0.000 17 7 no 0.238 0 0
1 67 VAL QG 4 yes 95.0 51.7 1.475 2.856 1.381 29 4 yes 2.534 5 18
1 69 LYS QD 79 no 100.0 97.4 1.116 1.147 0.030 3 1 no 0.238 0 0
1 69 LYS QE 76 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.236 0 0
1 69 LYS QG 45 no 100.0 99.9 0.707 0.707 0.001 11 0 no 0.077 0 0
1 71 ARG QB 24 no 100.0 99.9 3.460 3.464 0.005 15 0 no 0.157 0 0
1 71 ARG QD 77 no 100.0 99.8 3.454 3.462 0.008 4 1 no 0.117 0 0
1 73 TYR QB 32 no 100.0 99.9 1.628 1.629 0.001 14 2 no 0.061 0 0
1 74 LEU QB 34 no 100.0 56.3 0.014 0.024 0.011 14 5 no 0.288 0 0
1 74 LEU QD 1 no 80.0 97.9 7.748 7.912 0.165 44 11 no 0.871 0 5
1 75 GLU QB 72 no 100.0 99.8 0.862 0.863 0.001 5 0 no 0.105 0 0
1 75 GLU QG 21 no 100.0 98.0 1.697 1.731 0.034 16 4 no 0.329 0 0
1 77 LYS QB 69 no 90.0 99.0 1.146 1.158 0.012 6 3 no 0.267 0 0
1 77 LYS QD 74 no 70.0 99.5 0.688 0.691 0.004 5 1 no 0.176 0 0
1 77 LYS QE 78 no 45.0 99.3 0.222 0.224 0.002 4 2 no 0.113 0 0
stop_
save_
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