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 |
|
|
560086 |
2m4h   |
19003 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 23.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 20.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.374
_Stereo_assign_list.Total_e_high_states 189.296
_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 ARG QB 46 no 30.0 14.9 0.034 0.226 0.192 9 4 no 0.553 0 1
1 4 ARG QG 55 no 35.0 4.3 0.030 0.702 0.671 7 5 yes 1.352 6 7
1 6 ARG QB 68 yes 85.0 74.5 0.541 0.725 0.185 4 3 no 0.608 0 4
1 6 ARG QG 51 yes 90.0 90.8 0.448 0.493 0.045 8 4 no 0.468 0 0
1 7 GLY QA 69 no 95.0 91.1 0.391 0.429 0.038 3 0 no 0.405 0 0
1 10 LEU QB 4 no 100.0 81.0 3.066 3.783 0.717 27 12 yes 1.270 5 11
1 10 LEU QD 7 no 75.0 48.2 2.062 4.279 2.217 24 12 yes 1.906 19 23
1 12 ASP QB 65 no 55.0 17.4 0.005 0.031 0.025 4 1 no 0.221 0 0
1 13 ASP QB 48 yes 100.0 80.1 0.145 0.181 0.036 9 6 no 0.312 0 0
1 14 GLU QB 21 no 75.0 74.9 1.831 2.444 0.613 15 8 no 0.557 0 1
1 14 GLU QG 37 no 70.0 47.7 0.185 0.389 0.203 11 6 no 0.880 0 5
1 15 TYR QB 15 no 100.0 97.7 2.794 2.859 0.065 17 7 no 0.158 0 0
1 16 ASP QB 66 no 50.0 71.0 0.123 0.173 0.050 4 2 no 0.441 0 0
1 17 GLU QB 58 no 95.0 99.5 0.300 0.301 0.001 6 4 no 0.129 0 0
1 18 TRP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 19 ARG QB 41 no 100.0 99.6 1.706 1.712 0.006 10 4 no 0.108 0 0
1 19 ARG QG 22 no 85.0 86.4 0.170 0.197 0.027 14 3 no 0.458 0 0
1 20 GLU QB 70 yes 100.0 99.9 1.599 1.600 0.001 3 1 no 0.051 0 0
1 20 GLU QG 35 no 95.0 94.6 4.182 4.419 0.237 11 4 yes 1.695 2 2
1 21 HIS QB 6 yes 100.0 99.4 0.703 0.707 0.004 26 10 no 0.106 0 0
1 22 ASN QB 49 no 65.0 22.9 0.039 0.170 0.131 8 1 no 0.538 0 3
1 24 SER QB 10 no 100.0 88.8 1.065 1.200 0.134 20 5 no 0.483 0 0
1 25 ARG QB 71 no 40.0 100.0 0.064 0.064 0.000 3 2 no 0.019 0 0
1 25 ARG QD 33 yes 100.0 44.6 0.723 1.623 0.900 12 6 no 0.500 0 1
1 25 ARG QG 61 no 100.0 98.5 0.633 0.642 0.009 5 4 no 0.197 0 0
1 26 LYS QB 59 no 95.0 11.8 0.001 0.009 0.008 5 1 no 0.103 0 0
1 27 LEU QB 54 yes 100.0 98.0 1.738 1.773 0.035 7 5 no 0.260 0 0
1 27 LEU QD 8 no 100.0 98.4 9.339 9.496 0.157 23 13 no 0.506 0 1
1 28 ASP QB 64 no 95.0 99.3 0.003 0.003 0.000 4 1 no 0.000 0 0
1 29 LEU QB 12 no 100.0 77.2 3.844 4.981 1.137 18 10 yes 0.687 0 28
1 29 LEU QD 19 no 100.0 90.6 13.377 14.766 1.389 16 8 no 0.260 0 0
1 30 SER QB 17 yes 95.0 83.3 0.358 0.430 0.072 16 4 yes 1.084 1 1
1 31 VAL QG 1 no 100.0 96.6 5.805 6.012 0.207 38 8 no 0.500 0 1
1 32 GLU QB 27 yes 100.0 88.8 4.649 5.234 0.585 14 8 yes 1.441 7 7
1 32 GLU QG 36 no 100.0 99.9 1.126 1.128 0.002 11 5 no 0.096 0 0
1 33 ASP QB 16 no 100.0 60.0 0.237 0.395 0.158 17 11 no 0.106 0 0
1 34 PHE QB 53 yes 100.0 99.3 1.376 1.386 0.010 7 3 no 0.194 0 0
1 35 LEU QB 44 yes 100.0 90.5 0.517 0.571 0.054 9 2 no 0.281 0 0
1 35 LEU QD 2 no 100.0 97.8 12.896 13.190 0.294 34 20 no 0.315 0 0
1 36 MET QG 23 no 100.0 96.7 0.886 0.916 0.031 14 4 no 0.276 0 0
1 37 LEU QB 14 no 100.0 99.7 2.591 2.600 0.008 17 7 no 0.069 0 0
1 37 LEU QD 3 no 100.0 96.5 17.068 17.696 0.627 29 11 yes 1.206 6 7
1 38 ARG QB 9 no 55.0 44.1 0.570 1.292 0.722 21 14 yes 1.395 10 19
1 38 ARG QG 32 no 45.0 5.3 0.112 2.130 2.018 12 6 yes 1.594 9 17
1 40 ARG QB 29 yes 100.0 99.4 3.509 3.532 0.023 13 8 no 0.227 0 0
1 40 ARG QD 34 yes 100.0 97.2 1.655 1.703 0.048 11 3 no 0.240 0 0
1 40 ARG QG 26 no 100.0 98.9 1.629 1.648 0.018 14 8 no 0.223 0 0
1 43 LEU QB 43 yes 100.0 99.6 3.770 3.786 0.016 9 2 no 0.153 0 0
1 43 LEU QD 11 no 100.0 73.8 2.877 3.898 1.021 18 7 no 0.212 0 0
1 44 GLY QA 63 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ASP QB 38 no 80.0 79.6 1.994 2.506 0.512 11 8 yes 1.116 4 12
1 47 ASP QB 57 no 100.0 99.7 0.850 0.853 0.002 6 1 no 0.048 0 0
1 48 ASN QB 25 no 100.0 78.2 1.043 1.333 0.290 14 7 no 0.891 0 4
1 48 ASN QD 52 no 70.0 85.7 0.370 0.432 0.062 7 2 yes 1.367 4 8
1 49 ASP QB 60 no 35.0 5.6 0.031 0.554 0.523 5 3 no 0.524 0 2
1 51 VAL QG 18 no 100.0 99.9 28.024 28.060 0.036 16 8 no 0.258 0 0
1 52 LYS QB 50 no 100.0 82.8 0.024 0.029 0.005 8 2 no 0.448 0 0
1 52 LYS QG 31 no 100.0 98.7 3.317 3.360 0.043 12 4 no 0.280 0 0
1 54 ARG QB 40 no 95.0 78.6 0.062 0.078 0.017 10 2 no 0.385 0 0
1 54 ARG QD 20 no 95.0 95.7 2.068 2.161 0.093 15 7 no 0.839 0 1
1 54 ARG QG 47 no 95.0 80.6 0.254 0.315 0.061 9 6 no 0.694 0 2
1 56 TRP QB 28 no 100.0 96.6 0.494 0.512 0.018 13 1 no 0.000 0 0
1 57 TRP QB 5 yes 100.0 82.2 4.747 5.772 1.025 26 6 yes 1.602 1 7
1 58 ASN QD 39 yes 100.0 94.8 1.010 1.066 0.056 10 2 no 0.694 0 1
1 60 ARG QB 13 yes 100.0 96.8 1.551 1.602 0.051 17 4 no 0.209 0 0
1 60 ARG QD 67 no 75.0 48.1 0.076 0.158 0.082 4 3 no 0.037 0 0
1 60 ARG QG 42 no 45.0 58.3 0.294 0.504 0.210 9 1 yes 1.076 3 9
1 62 LYS QB 30 no 100.0 78.7 1.044 1.326 0.282 12 3 no 0.239 0 0
1 63 MET QB 45 no 100.0 99.4 2.528 2.543 0.015 9 3 no 0.153 0 0
1 63 MET QG 24 no 90.0 88.2 5.400 6.123 0.723 14 6 yes 1.525 4 9
1 65 ASN QD 62 no 100.0 84.4 0.371 0.440 0.069 4 0 no 0.367 0 0
1 66 ASP QB 73 no 35.0 27.6 0.016 0.058 0.042 1 0 no 0.421 0 0
1 67 TYR QB 56 no 100.0 99.5 1.581 1.589 0.008 6 1 no 0.163 0 0
stop_
save_
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