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 |
|
|
394808 |
1ri9   |
5467 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ri9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 12.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.035
_Stereo_assign_list.Total_e_high_states 151.427
_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 22 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 ASP QB 80 no 35.0 84.7 0.042 0.049 0.008 1 0 no 0.248 0 0
1 26 PHE QB 55 no 100.0 100.0 0.014 0.014 0.000 3 0 no 0.000 0 0
1 29 LYS QB 73 no 100.0 99.3 0.081 0.081 0.001 2 0 no 0.095 0 0
1 30 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 LYS QB 72 no 95.0 8.5 0.000 0.000 0.000 2 0 no 0.030 0 0
1 32 TYR QB 53 no 100.0 100.0 1.885 1.885 0.000 3 0 no 0.051 0 0
1 33 ASP QB 71 no 65.0 97.6 0.002 0.002 0.000 2 0 no 0.014 0 0
1 34 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLU QB 70 no 80.0 91.4 0.017 0.019 0.002 2 0 no 0.073 0 0
1 38 VAL QG 69 no 40.0 32.8 0.073 0.222 0.149 2 0 no 0.777 0 4
1 39 LEU QB 21 yes 90.0 59.5 0.413 0.694 0.281 6 0 yes 1.091 1 2
1 39 LEU QD 78 no 100.0 94.9 0.248 0.261 0.013 1 0 no 0.382 0 0
1 40 TYR QB 68 no 100.0 100.0 0.160 0.160 0.000 2 0 no 0.000 0 0
1 41 SER QB 67 no 100.0 96.8 0.018 0.019 0.001 2 0 no 0.069 0 0
1 43 LYS QB 52 no 55.0 99.9 0.165 0.165 0.000 3 0 no 0.049 0 0
1 44 VAL QG 3 no 100.0 99.6 20.235 20.306 0.071 19 2 no 0.452 0 0
1 47 SER QB 66 no 80.0 99.8 0.074 0.075 0.000 2 0 no 0.034 0 0
1 48 ILE QG 77 no 85.0 100.0 0.338 0.338 0.000 1 0 no 0.000 0 0
1 50 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 LYS QB 51 no 100.0 99.8 2.079 2.083 0.004 3 0 no 0.081 0 0
1 52 LYS QB 41 no 100.0 100.0 2.241 2.241 0.000 4 0 no 0.030 0 0
1 53 TRP QB 22 no 100.0 99.9 2.528 2.531 0.003 6 3 no 0.081 0 0
1 54 GLY QA 57 no 100.0 99.8 1.409 1.411 0.003 3 2 no 0.081 0 0
1 56 ARG QB 30 no 100.0 98.4 1.935 1.968 0.032 5 0 no 0.216 0 0
1 56 ARG QD 40 no 10.0 100.0 0.015 0.015 0.000 4 0 no 0.000 0 0
1 56 ARG QG 39 no 100.0 99.9 3.823 3.827 0.004 4 0 no 0.114 0 0
1 57 ASP QB 50 no 95.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 58 LEU QB 38 no 100.0 100.0 2.355 2.355 0.000 4 0 no 0.030 0 0
1 58 LEU QD 13 no 100.0 97.5 4.047 4.151 0.104 9 4 no 0.647 0 3
1 59 GLN QB 20 no 100.0 99.9 2.096 2.099 0.002 6 0 no 0.064 0 0
1 59 GLN QE 81 no 5.0 69.2 0.000 0.001 0.000 1 1 no 0.052 0 0
1 59 GLN QG 65 no 100.0 98.9 0.152 0.154 0.002 2 0 no 0.066 0 0
1 60 VAL QG 6 no 100.0 97.6 6.522 6.681 0.159 14 3 no 0.439 0 0
1 61 LYS QB 47 no 95.0 73.9 0.034 0.046 0.012 4 4 no 0.293 0 0
1 61 LYS QG 75 no 10.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 PRO QB 29 no 100.0 99.9 0.475 0.475 0.000 5 0 no 0.049 0 0
1 62 PRO QD 5 no 100.0 98.1 2.684 2.735 0.051 15 10 no 0.293 0 0
1 62 PRO QG 64 no 100.0 98.6 0.164 0.167 0.002 2 0 no 0.070 0 0
1 63 GLY QA 28 no 100.0 100.0 1.644 1.644 0.000 5 0 no 0.024 0 0
1 64 GLU QB 37 no 100.0 99.4 1.215 1.222 0.007 4 0 no 0.131 0 0
1 64 GLU QG 63 no 10.0 99.6 0.009 0.009 0.000 2 0 no 0.028 0 0
1 65 SER QB 33 no 50.0 52.0 0.130 0.250 0.120 5 1 yes 1.314 2 2
1 66 LEU QB 19 no 50.0 73.1 1.085 1.485 0.400 7 4 no 0.302 0 0
1 66 LEU QD 46 no 65.0 53.9 0.191 0.354 0.163 4 4 no 0.000 0 0
1 67 GLU QB 49 no 50.0 78.0 0.003 0.004 0.001 3 0 no 0.274 0 0
1 67 GLU QG 62 no 30.0 100.0 0.003 0.003 0.000 2 0 no 0.001 0 0
1 68 VAL QG 2 no 100.0 99.4 2.073 2.085 0.013 20 3 no 0.311 0 0
1 69 ILE QG 27 yes 100.0 94.7 0.649 0.686 0.036 5 0 no 0.242 0 0
1 70 GLN QB 26 no 100.0 100.0 0.441 0.441 0.000 5 0 no 0.019 0 0
1 70 GLN QG 61 no 15.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 73 ASP QB 18 no 100.0 99.9 1.409 1.411 0.002 7 1 no 0.048 0 0
1 74 ASP QB 44 no 100.0 100.0 0.817 0.817 0.000 4 1 no 0.000 0 0
1 76 LYS QB 17 yes 100.0 51.4 0.735 1.430 0.696 7 1 yes 0.946 0 20
1 77 VAL QG 8 no 100.0 99.2 4.704 4.740 0.036 12 5 no 0.359 0 0
1 78 LEU QB 25 no 95.0 90.3 0.165 0.183 0.018 5 0 no 0.441 0 0
1 78 LEU QD 1 no 100.0 99.4 8.683 8.731 0.048 27 3 no 0.325 0 0
1 79 CYS QB 10 no 55.0 13.6 0.191 1.411 1.220 12 10 yes 1.767 5 25
1 80 ARG QB 16 no 100.0 100.0 2.896 2.896 0.000 7 0 no 0.057 0 0
1 80 ARG QD 36 no 15.0 99.5 0.007 0.007 0.000 4 0 no 0.022 0 0
1 80 ARG QG 43 no 100.0 99.3 2.561 2.580 0.019 4 1 no 0.040 0 0
1 81 ASN QB 60 no 30.0 99.6 0.015 0.015 0.000 2 0 no 0.031 0 0
1 81 ASN QD 56 yes 85.0 91.7 1.772 1.931 0.159 3 2 no 0.942 0 6
1 82 GLU QB 59 no 25.0 96.7 0.005 0.005 0.000 2 0 no 0.056 0 0
1 83 GLU QB 48 no 100.0 100.0 0.439 0.439 0.000 3 0 no 0.000 0 0
1 84 GLY QA 24 no 95.0 99.5 0.016 0.016 0.000 5 0 no 0.032 0 0
1 85 LYS QB 45 no 75.0 100.0 0.403 0.403 0.000 4 2 no 0.022 0 0
1 85 LYS QG 58 no 15.0 99.1 0.012 0.013 0.000 2 0 no 0.046 0 0
1 86 TYR QB 9 no 100.0 79.0 1.478 1.872 0.393 12 6 yes 0.847 0 16
1 87 GLY QA 4 no 95.0 46.1 1.296 2.809 1.513 18 6 yes 1.413 18 20
1 88 TYR QB 11 no 100.0 99.4 3.515 3.537 0.021 9 2 no 0.383 0 0
1 89 VAL QG 12 no 85.0 68.1 2.957 4.339 1.382 9 4 yes 2.506 3 7
1 90 LEU QB 35 no 100.0 100.0 1.146 1.146 0.000 5 2 no 0.033 0 0
1 90 LEU QD 7 no 100.0 56.3 13.282 23.598 10.316 12 5 yes 2.090 63 74
1 91 ARG QB 15 no 100.0 49.0 5.057 10.310 5.253 8 2 no 0.270 0 0
1 91 ARG QG 34 yes 85.0 29.6 0.463 1.564 1.101 5 2 no 0.433 0 0
1 92 SER QB 42 no 100.0 99.9 2.124 2.125 0.001 4 1 no 0.068 0 0
1 93 TYR QB 14 no 100.0 100.0 2.328 2.329 0.001 8 1 no 0.059 0 0
1 93 TYR QE 74 no 15.0 94.7 0.001 0.001 0.000 2 2 no 0.033 0 0
1 94 LEU QB 32 yes 80.0 51.1 0.220 0.431 0.211 5 1 yes 1.021 1 5
1 94 LEU QD 31 no 50.0 18.7 0.920 4.919 3.999 5 1 yes 2.900 20 20
stop_
save_
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