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 |
|
|
567248 |
2m4k   |
16912 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 23.2
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.035
_Stereo_assign_list.Total_e_high_states 71.949
_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 1 GLY QA 60 no 80.0 98.8 0.547 0.554 0.007 11 2 no 0.269 0 0
1 2 ILE QG 36 no 60.0 99.4 0.278 0.279 0.002 16 0 yes 1.520 2 4
1 3 LYS QB 80 no 95.0 99.8 0.011 0.011 0.000 8 2 no 0.308 0 0
1 3 LYS QG 98 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLN QE 65 no 95.0 99.6 3.525 3.539 0.014 11 6 no 0.308 0 0
1 4 GLN QG 64 no 70.0 94.4 0.026 0.028 0.002 11 6 no 0.579 0 1
1 5 TYR QB 12 no 65.0 34.3 0.000 0.000 0.000 22 7 no 0.070 0 0
1 6 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 7 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLN QG 57 yes 85.0 69.7 0.756 1.084 0.328 12 2 no 0.153 0 0
1 8 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 GLU QG 94 no 90.0 94.5 0.070 0.074 0.004 5 0 no 0.584 0 3
1 9 GLU QB 41 yes 95.0 99.1 1.710 1.726 0.016 15 3 no 0.184 0 0
1 10 LEU QB 49 yes 100.0 100.0 0.117 0.117 0.000 13 0 no 0.000 0 0
1 10 LEU QD 22 no 100.0 98.9 4.754 4.806 0.052 19 5 no 0.123 0 0
1 11 LYS QB 86 no 40.0 99.1 0.203 0.205 0.002 7 2 yes 1.096 1 5
1 11 LYS QG 62 yes 95.0 99.8 0.368 0.368 0.001 11 3 no 0.075 0 0
1 12 GLU QB 84 no 80.0 76.9 0.002 0.002 0.000 7 1 no 0.190 0 0
1 12 GLU QG 95 no 90.0 99.6 0.031 0.031 0.000 5 1 no 0.572 0 1
1 13 MET QG 55 no 95.0 96.1 0.015 0.016 0.001 12 0 no 0.504 0 1
1 15 LEU QB 27 no 100.0 100.0 0.018 0.018 0.000 18 4 no 0.380 0 0
1 15 LEU QD 5 no 100.0 99.6 2.595 2.605 0.011 30 8 no 0.358 0 0
1 17 GLU QB 59 no 5.0 100.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 17 GLU QG 68 no 85.0 75.8 0.001 0.001 0.000 10 0 no 0.139 0 0
1 18 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 20 HIS QB 35 no 45.0 80.2 0.006 0.008 0.002 16 0 no 0.298 0 0
1 21 GLU QG 54 yes 95.0 100.0 0.582 0.582 0.000 12 0 no 0.051 0 0
1 22 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 22 LEU QD 9 no 100.0 99.9 5.488 5.496 0.008 22 4 no 0.140 0 0
1 23 PHE QB 11 no 15.0 100.0 0.000 0.000 0.000 22 6 no 0.000 0 0
1 25 GLU QB 77 yes 95.0 99.7 0.200 0.201 0.001 8 0 no 0.073 0 0
1 26 HIS QB 37 no 100.0 100.0 0.006 0.006 0.000 16 3 no 0.347 0 0
1 27 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 27 LYS QD 90 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 28 LYS QB 63 no 20.0 86.6 0.037 0.043 0.006 11 4 no 0.331 0 0
1 29 PRO QB 33 no 70.0 100.0 0.004 0.004 0.000 17 6 no 0.000 0 0
1 29 PRO QD 16 yes 75.0 96.4 0.156 0.162 0.006 20 6 no 0.331 0 0
1 29 PRO QG 44 yes 100.0 100.0 0.366 0.366 0.000 15 8 no 0.025 0 0
1 30 VAL QG 23 no 100.0 98.9 1.441 1.457 0.016 19 7 no 0.238 0 0
1 31 PRO QB 38 yes 100.0 99.9 0.162 0.162 0.000 16 4 no 0.027 0 0
1 31 PRO QD 18 no 65.0 9.0 0.011 0.119 0.108 20 8 no 0.137 0 0
1 31 PRO QG 73 no 100.0 100.0 0.011 0.011 0.000 10 5 no 0.241 0 0
1 32 PHE QB 30 yes 100.0 99.9 0.727 0.728 0.001 17 2 no 0.132 0 0
1 33 GLN QE 53 no 95.0 99.8 0.783 0.784 0.001 13 6 no 0.083 0 0
1 33 GLN QG 39 yes 100.0 99.9 0.419 0.419 0.001 16 5 no 0.065 0 0
1 34 GLU QG 88 yes 85.0 99.9 0.158 0.158 0.000 7 4 no 0.023 0 0
1 35 LEU QB 26 no 95.0 95.2 0.015 0.016 0.001 18 3 no 0.238 0 0
1 36 LEU QB 25 yes 75.0 99.6 0.258 0.259 0.001 18 0 no 0.083 0 0
1 37 ASN QB 28 yes 100.0 99.8 0.435 0.436 0.001 18 5 no 0.076 0 0
1 37 ASN QD 43 no 80.0 76.8 0.188 0.245 0.057 15 7 no 0.128 0 0
1 38 GLU QG 85 no 65.0 12.8 0.000 0.001 0.000 7 2 no 0.105 0 0
1 39 ILE QG 50 no 100.0 99.9 0.074 0.074 0.000 13 1 yes 1.221 1 1
1 42 LEU QB 82 no 100.0 100.0 0.002 0.002 0.000 7 0 no 0.183 0 0
1 43 LEU QB 56 no 100.0 100.0 0.075 0.075 0.000 12 2 no 0.742 0 2
1 44 GLY QA 61 no 100.0 100.0 0.056 0.056 0.000 11 3 no 0.564 0 1
1 45 VAL QG 7 no 100.0 98.9 6.923 7.000 0.077 23 6 no 0.742 0 2
1 46 LYS QB 46 no 20.0 93.0 0.019 0.020 0.001 14 3 no 0.078 0 0
1 46 LYS QG 45 no 35.0 16.1 0.062 0.384 0.322 14 3 no 0.678 0 1
1 47 LYS QB 75 no 100.0 100.0 0.095 0.095 0.000 9 0 no 0.728 0 2
1 48 GLU QG 74 yes 75.0 96.3 0.123 0.128 0.005 9 0 no 0.170 0 0
1 49 GLU QG 72 yes 100.0 99.7 2.242 2.248 0.006 10 3 no 0.150 0 0
1 50 LEU QB 71 no 65.0 34.4 0.086 0.250 0.164 10 2 no 0.506 0 1
1 51 GLY QA 21 no 100.0 85.5 0.051 0.060 0.009 19 4 no 0.964 0 1
1 52 ASP QB 79 no 60.0 89.8 0.097 0.108 0.011 8 2 no 0.468 0 0
1 53 ARG QB 87 no 5.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 53 ARG QD 24 no 95.0 35.6 0.062 0.175 0.113 19 10 yes 1.590 1 2
1 53 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 54 ILE QG 40 no 95.0 98.8 0.100 0.101 0.001 15 2 no 0.964 0 3
1 56 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 56 GLN QE 29 no 20.0 99.1 0.078 0.079 0.001 18 7 no 0.084 0 0
1 56 GLN QG 42 yes 95.0 99.7 0.108 0.108 0.000 15 6 no 0.084 0 0
1 57 PHE QB 31 no 70.0 100.0 0.029 0.029 0.000 17 3 no 0.000 0 0
1 58 TYR QB 13 yes 100.0 99.9 0.280 0.280 0.000 21 1 no 0.051 0 0
1 60 ASP QB 34 no 80.0 94.6 0.001 0.001 0.000 16 0 no 0.102 0 0
1 61 LEU QB 10 no 95.0 99.3 0.047 0.047 0.000 22 5 no 0.503 0 1
1 61 LEU QD 2 no 95.0 96.5 6.670 6.914 0.244 39 8 no 0.132 0 0
1 62 ASN QB 19 no 75.0 96.7 0.023 0.024 0.001 19 2 no 0.352 0 0
1 62 ASN QD 52 no 55.0 99.8 0.388 0.389 0.001 13 3 no 0.067 0 0
1 63 ILE QG 67 yes 100.0 100.0 0.516 0.516 0.000 10 0 no 0.025 0 0
1 64 ASP QB 66 no 95.0 100.0 0.045 0.045 0.000 10 0 no 0.626 0 2
1 65 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 19 3 no 0.000 0 0
1 68 LEU QB 4 yes 95.0 96.5 0.192 0.200 0.007 33 14 no 0.099 0 0
1 68 LEU QD 8 no 100.0 99.1 10.772 10.875 0.103 23 11 no 0.077 0 0
1 70 LEU QB 76 no 30.0 77.8 0.011 0.014 0.003 9 1 no 0.351 0 0
1 70 LEU QD 3 no 100.0 96.1 5.091 5.296 0.205 39 13 no 0.103 0 0
1 71 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 72 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 GLN QE 51 no 30.0 96.9 0.192 0.198 0.006 13 2 no 0.129 0 0
1 76 GLY QA 15 no 50.0 32.4 0.022 0.067 0.045 21 7 no 0.027 0 0
1 77 LEU QB 14 no 5.0 100.0 0.000 0.000 0.000 21 6 no 0.000 0 0
1 77 LEU QD 1 no 100.0 99.3 8.513 8.571 0.058 51 10 no 0.047 0 0
1 78 ARG QB 17 yes 95.0 99.2 0.120 0.121 0.001 20 8 no 0.131 0 0
1 78 ARG QD 6 yes 95.0 98.2 0.170 0.173 0.003 25 15 no 0.132 0 0
1 78 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 79 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 81 TYR QB 78 yes 100.0 100.0 0.102 0.102 0.000 8 2 no 0.000 0 0
stop_
save_
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